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data/benchmarks/experimental_affinity.csv

@@ -0,0 +1,230 @@
+ligand_id,smiles,parent_reference_ligand,standard_type,standard_units,standard_value_median,pchembl_value_median,measurements,source
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data/benchmarks/experimental_affinity_normalized.csv

@@ -0,0 +1,230 @@
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data/benchmarks/mdm2_demo_metadata.json

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+  "target": {
+    "name": "MDM2",
+    "pdb_id": "1YCR",
+    "structure_file": "data/targets/mdm2_1ycr_excerpt.pdb",
+    "note": "Lightweight excerpt representation of the MDM2 binding domain used for local demo throughput.",
+    "download_attempted": true,
+    "download_succeeded": true,
+    "download_url": "https://files.rcsb.org/download/1YCR.pdb"
+  },
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+    "table": "data/ligands/mdm2_ligands_demo.csv"
+  },
+  "provenance": "Prepared for offline reproducible demo in this repository.",
+  "limitations": "This demo dataset is for workflow validation, not for production docking accuracy claims."
+}

data/benchmarks/mdm2_validation_metadata.json

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+    "validation_structure": "data/targets/mdm2_1ycr_pocket_excerpt.pdb",
+    "preparation_note": "Validation structure is a pocket-focused excerpt extracted from the experimental 1YCR target to make strict backend validation computationally tractable."
+  },
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+    "description": "MDM2-like ligands used for adaptive scheduling validation.",
+    "selection_note": "Subset chosen from demo table after strict real-rDock screening; ligands that exceeded hard timeout were excluded."
+  },
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+  "no_fallback_allowed": true
+}

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+  "target": "synthetic small PDB for wiring validation",
+  "ligand_source": "hand-crafted toy ligands",
+  "purpose": "pipeline smoke test from target+ligands to ranking",
+  "notes": "Used for integration validation only."
+}

data/ligands/final_strict_run/strict_dataset_1/reference_ligands.csv

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+lb_00012,Cc1nc2ccccc2n1CCC(=O)Nc1cccc(C(F)(F)F)c1,C18H16F3N3O,347.3,3.5,46.9,1.0,5.0,4.0,25.0
+lb_00013,CCCCn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,4.0,23.0
+lb_00014,CC(C)n1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc21,C18H14F6N2,372.3,5.6,17.8,0.0,7.0,2.0,26.0
+lb_00015,Cc1nc2ccccc2n1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1,C23H27F3N4,416.5,5.0,24.3,0.0,6.0,6.0,30.0
+lb_00016,Cc1nc2ccccc2n1Cc1cccc(CC(C)(C)C)c1,C20H24N2,292.4,5.4,17.8,0.0,1.0,4.0,22.0
+lb_00017,Cc1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1C(F)(F)F,C16H10F6N2,344.25,5.3,17.8,0.0,7.0,1.0,24.0
+lb_00018,Cc1nc2ccccc2n1Cc1ccccc1,C15H14N2,222.28,3.4,17.8,0.0,1.0,2.0,17.0
+lb_00019,Cc1nc2ccccc2n1CCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.Cl,C23H28ClF3N4,452.9,,24.3,1.0,6.0,6.0,31.0
+lb_00020,Cc1nc2ccccc2n1CC1CCN(Cc2cccc(C(F)(F)F)c2)CC1,C22H24F3N3,387.4,4.9,21.1,0.0,5.0,4.0,28.0
+lb_00021,Cc1nc2ccccc2n1CC1CCN(Cc2ccc(C(F)(F)F)cc2)CC1,C22H24F3N3,387.4,4.9,21.1,0.0,5.0,4.0,28.0
+lb_00022,CCCCCCn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21,C20H21F3N2,346.4,6.3,17.8,0.0,4.0,6.0,25.0
+lb_00023,Cc1ccc(-c2nc3ccccc3n2CCc2cccc(C(F)(F)F)c2)cc1,C23H19F3N2,380.4,6.2,17.8,0.0,4.0,4.0,28.0
+lb_00024,Cc1cc(Cn2c(C(F)(F)F)nc3ccccc32)c(C)cc1Cn1c(C(F)(F)F)nc2ccccc21,C26H20F6N4,502.5,6.7,35.6,0.0,8.0,4.0,36.0
+lb_00025,Cc1nc2ccccc2n1Cc1cccc(F)c1,C15H13FN2,240.27,3.5,17.8,0.0,2.0,2.0,18.0
+lb_00026,Cc1nc2ccccc2n1Cc1c(F)cccc1F,C15H12F2N2,258.27,3.6,17.8,0.0,3.0,2.0,19.0
+lb_00027,Cc1nc2ccccc2n1Cc1ccc(F)cc1,C15H13FN2,240.27,3.5,17.8,0.0,2.0,2.0,18.0
+lb_00028,Cc1nc2ccccc2n1Cc1ccccc1F,C15H13FN2,240.27,3.5,17.8,0.0,2.0,2.0,18.0
+lb_00029,Cc1cc(C)c(C)c(Cn2c(C)nc3ccccc32)c1C,C19H22N2,278.4,4.9,17.8,0.0,1.0,2.0,21.0
+lb_00030,Cc1nc2ccccc2n1CCc1ccccc1,C16H16N2,236.31,3.7,17.8,0.0,1.0,3.0,18.0
+lb_00031,CCCCn1c(C)nc2ccccc21,C12H16N2,188.27,3.0,17.8,0.0,1.0,3.0,14.0
+lb_00032,CCn1c(C(F)(F)F)nc2ccccc21,C10H9F3N2,214.19,2.7,17.8,0.0,4.0,1.0,15.0
+lb_00033,Cc1cc(C)c(-c2nc3ccccc3n2CC(F)(F)F)c(C)c1,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,2.0,23.0
+lb_00034,FC(F)(F)c1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1,C22H14F6N2,420.3,6.5,17.8,0.0,7.0,3.0,30.0
+lb_00035,CNc1nc2ccccc2n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C16H11F6N3,359.27,5.2,29.9,1.0,8.0,2.0,25.0
+lb_00036,CC(C)c1nc2ccccc2n1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C18H14F6N2,372.3,6.0,17.8,0.0,7.0,2.0,26.0
+lb_00037,Cc1nc2ccccc2n1Cc1ccc2ccccc2c1,C19H16N2,272.3,4.7,17.8,0.0,1.0,2.0,21.0
+lb_00038,Cc1cccc(Cn2c(C)nc3ccccc32)c1,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00039,Cc1ccccc1Cn1c(C)nc2ccccc21,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00040,Cc1ccc(Cn2c(C)nc3ccccc32)cc1,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00041,Cc1nc2ccccc2n1CCC(C)C,C13H18N2,202.30,3.5,17.8,0.0,1.0,3.0,15.0
+lb_00042,Cc1ccc(Cn2c(-c3cccc(C(F)(F)F)c3)nc3ccccc32)cc1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,3.0,27.0
+lb_00043,Cc1ccc(Cn2c(-c3ccc(C(F)(F)F)cc3)nc3ccccc32)cc1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,3.0,27.0
+lb_00044,CC(C)(C)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00045,Cc1cc(C)c(C)c(Cn2c(C(F)(F)F)nc3ccccc32)c1C,C19H19F3N2,332.4,5.4,17.8,0.0,4.0,2.0,24.0
+lb_00046,Cc1cc(C)c(Cn2c(C(F)(F)F)nc3ccccc32)c(C)c1,C18H17F3N2,318.3,5.0,17.8,0.0,4.0,2.0,23.0
+lb_00047,FC(F)(F)c1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1,C16H10F6N2,344.25,4.8,17.8,0.0,7.0,2.0,24.0
+lb_00048,FC(F)(F)c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1,C21H15F3N2,352.4,5.6,17.8,0.0,4.0,3.0,26.0
+lb_00049,FC(F)(F)c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,C21H15F3N2,352.4,5.6,17.8,0.0,4.0,3.0,26.0
+lb_00050,CC(C)(C)c1cc(Cn2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)nc3ccccc32)cc(C(C)(C)C)c1,C36H48N2,508.8,11.4,17.8,0.0,1.0,7.0,38.0
+lb_00051,Cn1c(N=Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)nc2ccccc21,C16H10F6N4,372.27,5.3,42.5,0.0,9.0,2.0,26.0
+lb_00052,CCc1nc2ccccc2n1CC(F)(F)c1ccccc1,C17H16F2N2,286.32,4.3,17.8,0.0,3.0,4.0,21.0
+lb_00053,Cc1ccc(C)c(Cn2c(C)nc3ccccc32)c1,C17H18N2,250.34,4.2,17.8,0.0,1.0,2.0,19.0
+lb_00054,Cc1nc2ccc(C(F)(F)F)cc2n1-c1ccccc1,C15H11F3N2,276.26,4.4,17.8,0.0,4.0,1.0,20.0
+lb_00055,CCC(C)Cn1c(C)nc2ccccc21,C13H18N2,202.30,3.5,17.8,0.0,1.0,3.0,15.0
+lb_00056,CCCCCCCCCCCCn1c(C)nc2ccccc21,C20H32N2,300.5,7.4,17.8,0.0,1.0,11.0,22.0
+lb_00057,CCCCCCCCCCn1c(C)nc2ccccc21,C18H28N2,272.4,6.3,17.8,0.0,1.0,9.0,20.0
+lb_00058,CCCn1c(C(F)(F)F)nc2ccccc21,C11H11F3N2,228.21,3.2,17.8,0.0,4.0,2.0,16.0
+lb_00059,CCCCCCCCn1c(C)nc2ccccc21,C16H24N2,244.37,5.2,17.8,0.0,1.0,7.0,18.0
+lb_00060,CCCCCCCCCn1c(C)nc2ccccc21,C17H26N2,258.4,5.7,17.8,0.0,1.0,8.0,19.0
+lb_00061,FC(F)(F)c1cccc(-c2nc3ccccc3n2CCCc2ccccc2)c1,C23H19F3N2,380.4,6.2,17.8,0.0,4.0,5.0,28.0
+lb_00062,FC(F)(F)c1cc(CN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)cc(C(F)(F)F)c1,C28H26F6N4,532.5,6.0,24.3,0.0,9.0,6.0,38.0
+lb_00063,C=CCn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21,C17H13F3N2,302.29,4.7,17.8,0.0,4.0,3.0,22.0
+lb_00064,Cc1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00065,Nc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1,C15H12F3N3,291.27,3.6,43.8,1.0,5.0,2.0,21.0
+lb_00066,FC(F)(F)c1cccc(Cn2c(Cl)nc3ccccc32)c1,C15H10ClF3N2,310.70,4.9,17.8,0.0,4.0,2.0,21.0
+lb_00067,C=CCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C17H13F3N2,302.29,4.7,17.8,0.0,4.0,3.0,22.0
+lb_00068,N#CCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C16H10F3N3,301.27,3.9,41.6,0.0,5.0,2.0,22.0
+lb_00069,FC(F)(F)c1ccc(-c2ccc(-c3nc4ccccc4n3Cc3ccccc3)cc2)cc1,C27H19F3N2,428.4,7.2,17.8,0.0,4.0,4.0,32.0
+lb_00070,Cn1c(-c2cc(N)cc(C(F)(F)F)c2)nc2ccccc21,C15H12F3N3,291.27,3.3,43.8,1.0,5.0,1.0,21.0
+lb_00071,Cc1ccccc1Cn1c(C(F)(F)F)nc2ccccc21,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00072,Cn1c(-c2cccc(C(F)(F)F)c2)nc2ccccc21,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,1.0,20.0
+lb_00073,Cc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00074,Cn1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,1.0,20.0
+lb_00075,Br.CCCCCCCCCCCCn1c(C)nc2ccccc21,C20H33BrN2,381.4,,17.8,1.0,1.0,11.0,23.0
+lb_00076,CCCCCCCCCn1c(C)nc2ccccc21.Cl,C17H27ClN2,294.9,,17.8,1.0,1.0,8.0,20.0
+lb_00077,Fc1cc(F)cc(Cn2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)nc3ccccc32)c1,C27H17F5N2,464.4,7.4,17.8,0.0,6.0,4.0,34.0
+lb_00078,Cc1ccc(C)c(Cn2c(C(F)(F)F)nc3ccccc32)c1,C17H15F3N2,304.31,4.7,17.8,0.0,4.0,2.0,22.0
+lb_00079,Cc1nc2ccccc2n1Cc1ccc(-c2ccccc2)cc1F,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00080,CCn1c(NCc2ccc(C(F)(F)F)cc2)nc2ccccc21,C17H16F3N3,319.32,4.4,29.9,1.0,5.0,4.0,23.0
+lb_00081,CCCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.8,17.8,0.0,4.0,3.0,22.0
+lb_00082,Cc1nc2ccccc2n1Cc1ccc(F)cc1CN,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00083,Cc1nc2ccccc2n1Cc1cc(F)ccc1CN,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00084,FC(F)(F)c1cc(Cn2c3ccccc3c3nc4ccccc4nc32)cc(C(F)(F)F)c1,C23H13F6N3,445.4,6.1,30.7,0.0,8.0,2.0,32.0
+lb_00085,CC(C)(C)c1ccc(-c2nc3ccccc3n2CCF)cc1,C19H21FN2,296.4,5.1,17.8,0.0,2.0,4.0,22.0
+lb_00086,Cc1nc2ccccc2n1Cc1cccc2ccccc12,C19H16N2,272.3,4.7,17.8,0.0,1.0,2.0,21.0
+lb_00087,Cc1nc2ccccc2n1C/C=C/c1ccccc1,C17H16N2,248.32,4.1,17.8,0.0,1.0,3.0,19.0
+lb_00088,CCCn1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21,C17H16F3N3,319.32,5.0,29.9,1.0,5.0,4.0,23.0
+lb_00089,CCNc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1,C17H16F3N3,319.32,4.6,29.9,1.0,5.0,4.0,23.0
+lb_00090,CCCCn1c(C(F)(F)F)nc2ccccc21,C12H13F3N2,242.24,3.5,17.8,0.0,4.0,3.0,17.0
+lb_00091,Cc1nc2ccccc2n1Cc1ccc(CN)cc1F,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00092,Cc1nc2ccccc2n1CC(N)c1cccc(F)c1,C16H16FN3,269.32,2.5,43.8,1.0,3.0,3.0,20.0
+lb_00093,Cc1nc2ccccc2n1Cc1cc(CN)ccc1F,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00094,Cc1nc2ccccc2n1CC(N)c1ccc(F)c(F)c1,C16H15F2N3,287.31,2.6,43.8,1.0,4.0,3.0,21.0
+lb_00095,Cc1nc2ccccc2n1C(F)(F)C(F)F,C10H8F4N2,232.18,3.4,17.8,0.0,5.0,2.0,16.0
+lb_00096,FC(F)(F)c1nc2ccccc2n1CC#CCn1c(C(F)(F)F)nc2ccccc21,C20H12F6N4,422.3,4.8,35.6,0.0,8.0,2.0,30.0
+lb_00097,Fc1ccc(Cn2c(CN3CCN(Cc4cc(C(F)(F)F)cc(C(F)(F)F)c4)CC3)nc3ccccc32)cc1,C28H25F7N4,550.5,6.1,24.3,0.0,10.0,6.0,39.0
+lb_00098,CCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00099,FC(F)(F)c1ccc(Cn2c(CBr)nc3ccccc32)cc1,C16H12BrF3N2,369.18,4.5,17.8,0.0,4.0,3.0,22.0
+lb_00100,Cn1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc2ccccc21,C16H10F6N2,344.25,4.9,17.8,0.0,7.0,1.0,24.0
+lb_00101,Cc1nc2ccccc2n1CC(N)c1ccccc1F,C16H16FN3,269.32,2.5,43.8,1.0,3.0,3.0,20.0
+lb_00102,Cc1nc2ccccc2n1CC(N)c1ccc(F)cc1,C16H16FN3,269.32,2.5,43.8,1.0,3.0,3.0,20.0
+lb_00103,Cc1nc2ccccc2n1CC(N)c1c(F)cccc1F,C16H15F2N3,287.31,2.6,43.8,1.0,4.0,3.0,21.0
+lb_00104,Nc1cccc(-c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)c1,C21H16F3N3,367.4,4.9,43.8,1.0,5.0,3.0,27.0
+lb_00105,CCn1c(C)nc2cc(C(C(F)(F)F)(C(F)(F)F)C(F)(F)F)ccc21,C14H11F9N2,378.24,5.5,17.8,0.0,10.0,2.0,25.0
+lb_00106,Cc1nc2cc(C(F)(F)F)ccc2n1-c1ccccc1,C15H11F3N2,276.26,4.4,17.8,0.0,4.0,1.0,20.0
+lb_00107,Cc1nc2ccccc2n1CC(N)c1ccc(F)cc1F,C16H15F2N3,287.31,2.6,43.8,1.0,4.0,3.0,21.0
+lb_00108,Cc1nc2ccccc2n1CC(N)c1cc(F)ccc1F,C16H15F2N3,287.31,2.6,43.8,1.0,4.0,3.0,21.0
+lb_00109,Cc1nc2ccccc2n1Cc1cc(C#N)ccc1F,C16H12FN3,265.28,3.3,41.6,0.0,3.0,2.0,20.0
+lb_00110,CCN(CC)CCCn1c(C)nc2cc(C(F)(F)F)ccc21,C16H22F3N3,313.36,3.8,21.1,0.0,5.0,6.0,22.0
+lb_00111,CCCn1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,3.0,23.0
+lb_00112,Fc1ccc(Cn2c(-c3ccc(-c4ccc(C(F)(F)F)cc4)cc3)nc3ccccc32)cc1,C27H18F4N2,446.4,7.3,17.8,0.0,5.0,4.0,33.0
+lb_00113,FC(F)(F)c1nc2ccccc2n1Cc1ccccc1,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,2.0,20.0
+lb_00114,FC(F)(F)c1cc(-n2cnc3ccccc32)cc(C(F)(F)F)c1,C15H8F6N2,330.23,4.9,17.8,0.0,7.0,1.0,23.0
+lb_00115,Cc1ccc(C=Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)cc1,C24H19F3N2,392.4,6.6,17.8,0.0,4.0,4.0,29.0
+lb_00116,Cc1ccc(/C=C/c2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)cc1,C24H19F3N2,392.4,6.6,17.8,0.0,4.0,4.0,29.0
+lb_00117,Nc1cccc(-c2nc3ccccc3n2CC(F)(F)F)c1,C15H12F3N3,291.27,3.5,43.8,1.0,5.0,2.0,21.0
+lb_00118,Cn1c(-c2cc(C(F)(F)F)ccc2N)nc2ccccc21,C15H12F3N3,291.27,3.3,43.8,1.0,5.0,1.0,21.0
+lb_00119,CCCCn1c(C)nc2cc(C(F)(F)F)cc(N)c21,C13H16F3N3,271.28,3.2,43.8,1.0,5.0,3.0,19.0
+lb_00120,CCCCn1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21,C18H18F3N3,333.4,5.4,29.9,1.0,5.0,5.0,24.0
+lb_00121,CCn1c(C(C)(C)C)nc2ccccc21,C13H18N2,202.30,3.4,17.8,0.0,1.0,2.0,15.0
+lb_00122,Nc1ccc(-c2nc3ccccc3n2CC(F)(F)F)cc1,C15H12F3N3,291.27,3.5,43.8,1.0,5.0,2.0,21.0
+lb_00123,Cn1c(Cn2c(C(F)(F)F)nc3ccccc32)nc2ccccc21,C17H13F3N4,330.31,3.5,35.6,0.0,5.0,2.0,24.0
+lb_00124,CCCCCCn1c(C(F)(F)F)nc2ccccc21,C14H17F3N2,270.29,4.6,17.8,0.0,4.0,5.0,19.0
+lb_00125,Nc1nc2ccccc2n1CCCc1cccc(C(F)(F)F)c1,C17H16F3N3,319.32,4.2,43.8,1.0,5.0,4.0,23.0
+lb_00126,FC(F)(F)c1cc(CNCc2nc3ccccc3n2-c2ccccc2)cc(C(F)(F)F)c1,C23H17F6N3,449.4,5.8,29.9,1.0,8.0,5.0,32.0
+lb_00127,FC(F)(F)c1ccc(Cn2c(CBr)nc3ccccc32)c(C(F)(F)F)c1,C17H11BrF6N2,437.2,5.4,17.8,0.0,7.0,3.0,26.0
+lb_00128,CN(C)CCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C18H18F3N3,333.4,4.0,21.1,0.0,5.0,4.0,24.0
+lb_00129,Cc1nc2ccccc2n1CCNCc1cccc(F)c1,C17H18FN3,283.34,2.9,29.9,1.0,3.0,5.0,21.0
+lb_00130,CCCCN(CCCC)CCCn1c(C)nc2cc(C(F)(F)F)ccc21,C20H30F3N3,369.5,5.6,21.1,0.0,5.0,10.0,26.0
+lb_00131,Fc1ccc(Cn2c(CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc32)c(F)c1,C23H15F8N3,485.4,6.5,29.9,1.0,10.0,5.0,34.0
+lb_00132,CCn1c(C(C)NCc2cc(F)cc(C(F)(F)F)c2)nc2ccccc21,C19H19F4N3,365.4,4.0,29.9,1.0,6.0,5.0,26.0
+lb_00133,FC(F)(F)c1nc2ccccc2n1CCc1ccccc1,C16H13F3N2,290.28,4.2,17.8,0.0,4.0,3.0,21.0
+lb_00134,C=CCn1c(C(F)(F)F)nc2ccccc21,C11H9F3N2,226.20,3.1,17.8,0.0,4.0,2.0,16.0
+lb_00135,Cc1cc(C(F)(F)F)ccc1-c1nc2ccccc2n1-c1c(C)cccc1C,C23H19F3N2,380.4,6.7,17.8,0.0,4.0,2.0,28.0
+lb_00136,Cc1ccc(NCCn2c(C(F)(F)F)nc3ccccc32)cc1,C17H16F3N3,319.32,4.3,29.9,1.0,5.0,4.0,23.0
+lb_00137,Cc1nc2ccccc2n1CCNCc1ccc(F)cc1,C17H18FN3,283.34,2.9,29.9,1.0,3.0,5.0,21.0
+lb_00138,Cc1nc2ccccc2n1CCNCc1ccccc1F,C17H18FN3,283.34,2.9,29.9,1.0,3.0,5.0,21.0
+lb_00139,CCn1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.6,17.8,0.0,4.0,2.0,22.0
+lb_00140,CC(C)(C)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00141,CCCCCn1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21,C19H20F3N3,347.4,5.9,29.9,1.0,5.0,6.0,25.0
+lb_00142,Cc1nc2cc(C(F)(F)F)ccc2n1C,C10H9F3N2,214.19,2.7,17.8,0.0,4.0,0.0,15.0
+lb_00143,CC(C)(C)c1ccc(Cn2c(-c3ccc(C(C)(C)C)cc3)nc3ccccc32)cc1,C28H32N2,396.6,8.0,17.8,0.0,1.0,5.0,30.0
+lb_00144,FC(F)(F)c1nc2ccccc2n1Cc1ccc2ccccc2c1,C19H13F3N2,326.3,5.2,17.8,0.0,4.0,2.0,24.0
+lb_00145,I.Nc1nc2ccccc2n1CCCc1cccc(C(F)(F)F)c1,C17H17F3IN3,447.24,,43.8,2.0,5.0,4.0,24.0
+lb_00146,FC(F)(F)c1cccc(CNc2nc3ccccc3n2Cc2ccccc2)c1,C22H18F3N3,381.4,5.7,29.9,1.0,5.0,5.0,28.0
+lb_00147,CC1=CN=C(n2c(C)nc3ccccc32)N(c2ccc(C(F)(F)F)cc2)C1,C20H17F3N4,370.4,4.2,33.4,0.0,5.0,2.0,27.0
+lb_00148,Cc1cc(-c2nc3ccccc3n2C2CCC2)cc(C(F)(F)F)c1,C19H17F3N2,330.3,5.2,17.8,0.0,4.0,2.0,24.0
+lb_00149,CC(C)(CNc1nc2ccccc2[nH]1)c1cc(F)cc(C(F)(F)F)c1,C18H17F4N3,351.3,5.6,40.7,2.0,6.0,4.0,25.0
+lb_00150,Cc1nc2ccccc2n1Cc1cc(C(N)=S)ccc1F,C16H14FN3S,299.4,3.0,75.9,1.0,3.0,3.0,21.0
+lb_00151,Cc1nc2ccccc2n1Cc1ccc(F)cc1C(=N)N,C16H15FN4,282.32,2.5,67.7,2.0,3.0,3.0,21.0
+lb_00152,Cl.Fc1ccc(Cn2c(CNc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc32)c(F)c1,C23H16ClF8N3,521.8,,29.9,2.0,10.0,5.0,35.0
+lb_00153,CC(C)=CCCC(C)CCn1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C24H27F3N2,400.5,7.6,17.8,0.0,4.0,7.0,29.0
+lb_00154,CC(C)(CC(=O)O)Cc1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1,C21H21F3N2O2,390.4,4.9,55.1,1.0,6.0,6.0,28.0
+lb_00155,CC(C)n1c(-c2ccc(C(F)(F)F)cc2C(F)(F)F)nc2ccccc21,C18H14F6N2,372.3,5.6,17.8,0.0,7.0,2.0,26.0
+lb_00156,CCc1nc2ccccc2n1CCCCNc1cccc(C(F)(F)F)c1,C20H22F3N3,361.4,5.5,29.9,1.0,5.0,7.0,26.0
+lb_00157,CC.OB(O)Cc1nc2ccccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F,C19H19BF6N2O2,432.2,,58.3,2.0,9.0,4.0,30.0
+lb_00158,CCCCCCn1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21,C20H22F3N3,361.4,6.5,29.9,1.0,5.0,7.0,26.0
+lb_00159,CC(C)Cn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,3.0,23.0
+lb_00160,Cn1c(C(F)(F)F)nc2ccccc21,C9H7F3N2,200.16,2.4,17.8,0.0,4.0,0.0,14.0
+lb_00161,Cc1nc2ccccc2n1C(F)F,C9H8F2N2,182.17,2.7,17.8,0.0,3.0,1.0,13.0
+lb_00162,FC(F)(F)c1cc(C2SCc3nc4ccccc4n32)cc(C(F)(F)F)c1,C17H10F6N2S,388.3,5.2,43.1,0.0,8.0,1.0,26.0
+lb_00163,CCN(CC)CCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C20H22F3N3,361.4,4.7,21.1,0.0,5.0,6.0,26.0
+lb_00164,CN(C)CCCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C19H20F3N3,347.4,4.3,21.1,0.0,5.0,5.0,25.0
+lb_00165,Cc1cc(C)cc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1,C18H16F3N3O,347.3,4.1,46.9,1.0,5.0,3.0,25.0
+lb_00166,FC(F)(F)c1cccc(-c2nc3ccccc3n2-c2ccccc2)c1,C20H13F3N2,338.3,5.6,17.8,0.0,4.0,2.0,25.0
+lb_00167,FC(F)(F)c1ccccc1Cn1c(-c2ccccc2C(F)(F)F)nc2ccccc21,C22H14F6N2,420.3,6.5,17.8,0.0,7.0,3.0,30.0
+lb_00168,Cc1cccc(C)c1-n1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C22H17F3N2,366.4,6.4,17.8,0.0,4.0,2.0,27.0
+lb_00169,CC(C)(C)c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,C24H24N2,340.5,6.4,17.8,0.0,1.0,4.0,26.0
+lb_00170,Fc1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1,C15H10F4N2,294.25,4.1,17.8,0.0,5.0,2.0,21.0
+lb_00171,CCCn1c(-c2ccc(F)c(F)c2)nc2ccccc21,C16H14F2N2,272.29,4.1,17.8,0.0,3.0,3.0,20.0
+lb_00172,CCCn1c(-c2cccc(Br)c2)nc2ccccc21,C16H15BrN2,315.21,4.6,17.8,0.0,1.0,3.0,19.0
+lb_00173,CC(C)=CCC/C(C)=C/Cn1c(C)nc2ccccc21,C18H24N2,268.4,5.3,17.8,0.0,1.0,5.0,20.0
+lb_00174,Cn1c(Nc2cccc(C(F)(F)F)c2)nc2ccccc21,C15H12F3N3,291.27,4.2,29.9,1.0,5.0,2.0,21.0
+lb_00175,CCCn1c(-c2ccccc2)nc2ccccc21,C16H16N2,236.31,3.9,17.8,0.0,1.0,3.0,18.0
+lb_00176,CN(C)CCn1c(NCc2cccc(C(F)(F)F)c2)nc2ccccc21,C19H21F3N4,362.4,4.1,33.1,1.0,6.0,6.0,26.0
+lb_00177,Nc1nonc1-c1nc2ccccc2n1Cc1cccc(C(F)(F)F)c1,C17H12F3N5O,359.30,3.1,82.8,1.0,8.0,3.0,26.0
+lb_00178,FC(F)(F)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,C20H20F3N3,359.4,4.3,21.1,0.0,5.0,4.0,26.0
+lb_00179,Cc1ccccc1N1CCN(c2nc3ccccc3n2CC(F)(F)F)CC1,C20H21F3N4,374.4,4.9,24.3,0.0,6.0,3.0,27.0
+lb_00180,CC(C)(C)c1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1,C24H23FN2,358.4,6.5,17.8,0.0,2.0,4.0,27.0
+lb_00181,CC(C)(C)c1ccc(Cn2c(-c3ccccc3F)nc3ccccc32)cc1,C24H23FN2,358.4,6.5,17.8,0.0,2.0,4.0,27.0
+lb_00182,CCCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,3.0,23.0
+lb_00183,CCCn1c(-c2ccccc2F)nc2ccccc21,C16H15FN2,254.30,4.0,17.8,0.0,2.0,3.0,19.0
+lb_00184,CCCn1c(-c2cccc(C)c2)nc2ccccc21,C17H18N2,250.34,4.3,17.8,0.0,1.0,3.0,19.0
+lb_00185,Cc1ccc(Cn2c(C(C)(C)C)nc3ccccc32)cc1,C19H22N2,278.4,5.1,17.8,0.0,1.0,3.0,21.0
+lb_00186,Fc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C15H10F4N2,294.25,4.1,17.8,0.0,5.0,2.0,21.0
+lb_00187,CCCn1c(-c2ccc(F)cc2)nc2ccccc21,C16H15FN2,254.30,4.0,17.8,0.0,2.0,3.0,19.0
+lb_00188,Fc1ccccc1Cn1c(C(F)(F)F)nc2ccccc21,C15H10F4N2,294.25,4.1,17.8,0.0,5.0,2.0,21.0
+lb_00189,CCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C14H17F3N2,270.29,4.3,17.8,0.0,4.0,2.0,19.0
+lb_00190,FC(F)(F)c1nc2ccccc2n1Cc1ccc(Cl)cc1,C15H10ClF3N2,310.70,4.6,17.8,0.0,4.0,2.0,21.0
+lb_00191,FC(F)(F)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1,C20H13F3N2,338.3,5.6,17.8,0.0,4.0,2.0,25.0
+lb_00192,CCCn1c(Cn2ccnc2-c2cccc(C(F)(F)F)c2)nc2ccccc21,C21H19F3N4,384.4,4.5,35.6,0.0,5.0,5.0,28.0
+lb_00193,CN(Cc1cc(F)cc(C(F)(F)F)c1)Cc1nc2ccccc2n1C,C18H17F4N3,351.3,3.8,21.1,0.0,6.0,4.0,25.0
+lb_00194,Cn1c(CN2CCC(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21,C21H22F3N3,373.4,4.4,21.1,0.0,5.0,3.0,27.0
+lb_00195,CC1=CN(c2ccc(C(F)(F)F)cc2)C(n2c(C)nc3ccccc32)N=C1,C20H17F3N4,370.4,4.5,33.4,0.0,6.0,2.0,27.0
+lb_00196,OB(O)Cc1nc2ccccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F,C17H13BF6N2O2,402.1,,58.3,2.0,9.0,4.0,28.0
+lb_00197,Cc1nc2ccccc2n1C1N=CC=CN1c1ccc(C(F)(F)F)cc1,C19H15F3N4,356.3,4.2,33.4,0.0,6.0,2.0,26.0
+lb_00198,FC(F)(F)c1cccc(CN2CCN(Cc3nc4ccccc4n3Cc3ccccc3)CC2)c1,C27H27F3N4,464.5,5.1,24.3,0.0,6.0,6.0,34.0
+lb_00199,Cc1nc2ccccc2n1CC1CCN(Cc2cc(F)cc(F)c2)CC1,C21H23F2N3,355.4,4.3,21.1,0.0,4.0,4.0,26.0
+lb_00200,FC(F)(F)c1ccc2c(c1)nc(-c1ccccn1)n2CCc1ccccc1,C21H16F3N3,367.4,4.8,30.7,0.0,5.0,4.0,27.0
+lb_00201,Cc1nc2ccccc2n1CCCN(C)Cc1ccccc1,C19H23N3,293.4,3.7,21.1,0.0,2.0,6.0,22.0
+lb_00202,FC(F)(F)c1ccc2c(c1)nc(-c1ccccc1)n2Cc1ccccc1,C21H15F3N2,352.4,5.6,17.8,0.0,4.0,3.0,26.0
+lb_00203,CC(C)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,3.0,23.0
+lb_00204,CC(C)(C)c1nc2ccccc2n1Cc1ccccc1,C18H20N2,264.4,4.7,17.8,0.0,1.0,3.0,20.0
+lb_00205,CC.OB(O)CCc1nc2ccccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F,C20H21BF6N2O2,446.2,,58.3,2.0,9.0,5.0,31.0
+lb_00206,Cl.Cl.FC(F)(F)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,C20H22Cl2F3N3,432.3,,21.1,2.0,5.0,4.0,28.0
+lb_00207,Cc1ccccc1-c1nc2cc(C(F)(F)F)ccc2n1CC(C)C,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00208,Cc1ccccc1-c1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,3.0,27.0
+lb_00209,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)cc1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,3.0,27.0
+lb_00210,CN(CCN(C)c1nc2ccccc2n1Cc1ccc(F)cc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,C28H26F7N5O,581.5,6.2,53.4,1.0,10.0,8.0,41.0
+lb_00211,CC(C)(C)c1ccc(Cn2c(N)nc3ccccc32)cc1,C18H21N3,279.4,4.2,43.8,1.0,2.0,3.0,21.0
+lb_00212,Nc1nc2ccccc2n1Cc1ccccc1C(F)(F)F,C15H12F3N3,291.27,3.6,43.8,1.0,5.0,2.0,21.0
+lb_00213,Nc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C15H12F3N3,291.27,3.3,43.8,1.0,5.0,2.0,21.0
+lb_00214,FC(F)(F)Cn1c(C#Cc2ccccc2)nc2ccccc21,C17H11F3N2,300.28,4.5,17.8,0.0,4.0,3.0,22.0
+lb_00215,FC(F)(F)c1nc2ccccc2n1Cc1cccc2ccccc12,C19H13F3N2,326.3,5.2,17.8,0.0,4.0,2.0,24.0
+lb_00216,CC(C)(C)c1nc2ccccc2n1Cc1ccc(F)cc1,C18H19FN2,282.4,4.8,17.8,0.0,2.0,3.0,21.0
+lb_00217,CC(C)(C)c1nc2ccccc2n1Cc1ccccc1F,C18H19FN2,282.4,4.8,17.8,0.0,2.0,3.0,21.0
+lb_00218,FC(F)(F)c1nc2ccccc2n1CCCc1ccccc1,C17H15F3N2,304.31,4.6,17.8,0.0,4.0,4.0,22.0
+lb_00219,FC(F)(F)c1nc2ccccc2n1Cc1ccccc1Cl,C15H10ClF3N2,310.70,4.6,17.8,0.0,4.0,2.0,21.0
+lb_00220,CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(C(F)(F)F)cc2)cc1,C27H27F3N2,436.5,7.8,17.8,0.0,4.0,6.0,32.0
+lb_00221,Cc1nc2ccccc2n1C1N=CC(F)=CN1c1ccc(C(F)(F)F)cc1,C19H14F4N4,374.3,4.5,33.4,0.0,7.0,2.0,27.0
+lb_00222,CCN(CC)CCCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C21H24F3N3,375.4,5.0,21.1,0.0,5.0,7.0,27.0
+lb_00223,Cc1ccccc1-c1nc2cc(C(F)(F)F)ccc2n1CCCN(C)C,C20H22F3N3,361.4,4.7,21.1,0.0,5.0,5.0,26.0
+lb_00224,CCN(CC)CCn1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C21H24F3N3,375.4,5.1,21.1,0.0,5.0,6.0,27.0
+lb_00225,CC(C)(C)c1cc(NC(=O)Cn2c(-c3ccccc3)nc3ccccc32)cc(C(C)(C)C)c1,C29H33N3O,439.6,7.4,46.9,1.0,2.0,6.0,33.0
+lb_00226,Cc1ccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)cc1C,C18H16F3N3O,347.3,4.1,46.9,1.0,5.0,3.0,25.0
+lb_00227,CCn1c(-c2ccccc2)nc2ccccc21,C15H14N2,222.28,3.4,17.8,0.0,1.0,2.0,17.0
+lb_00228,Cc1cccc(Cn2c(CC(C)(C)C)nc3ccccc32)c1,C20H24N2,292.4,5.4,17.8,0.0,1.0,4.0,22.0
+lb_00229,Cc1cccc(Cn2c(C(C)(C)N)nc3ccccc32)c1,C18H21N3,279.4,2.9,43.8,1.0,2.0,3.0,21.0
+lb_00230,Cc1ccc(C(F)(F)F)cc1Cn1cnc2ccccc21,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00231,CCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.6,17.8,0.0,4.0,3.0,22.0
+lb_00232,CCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.7,17.8,0.0,4.0,2.0,22.0
+lb_00233,CCCn1c(-c2ccc(C)cc2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,3.0,23.0
+lb_00234,CCc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C17H15F3N2,304.31,4.8,17.8,0.0,4.0,3.0,22.0
+lb_00235,CCCn1c(-c2cccc(C(F)(F)F)c2)nc2cc3nc(-c4cccc(C(F)(F)F)c4)n(CCC)c3cc21,C28H24F6N4,530.5,7.7,35.6,0.0,8.0,6.0,38.0
+lb_00236,CCCCn1c(-c2cccc(Br)c2)nc2ccccc21,C17H17BrN2,329.2,5.0,17.8,0.0,1.0,4.0,20.0
+lb_00237,CCCCn1c(-c2ccccc2)nc2ccccc21,C17H18N2,250.34,4.3,17.8,0.0,1.0,4.0,19.0
+lb_00238,CCn1c(-c2ccc(F)cc2)nc2ccccc21,C15H13FN2,240.27,3.5,17.8,0.0,2.0,2.0,18.0
+lb_00239,Cn1c(-c2ccccc2C(F)(F)F)nc2ccccc21,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,1.0,20.0
+lb_00240,CCn1c(C)nc2cc(-c3ccccc3)ccc21,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00241,Cn1c(-c2cc(-c3nc4ccccc4n3C)cc(C(C)(C)C)c2)nc2ccccc21,C26H26N4,394.5,6.0,35.6,0.0,2.0,3.0,30.0
+lb_00242,CCn1c(-c2ccccc2F)nc2ccccc21,C15H13FN2,240.27,3.5,17.8,0.0,2.0,2.0,18.0
+lb_00243,C=CCn1c(C(C)(C)C)nc2ccccc21,C14H18N2,214.31,3.9,17.8,0.0,1.0,3.0,16.0
+lb_00244,Nc1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1,C14H10F3N3,277.24,3.5,43.8,1.0,5.0,1.0,20.0
+lb_00245,CC(F)(F)c1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1,C21H23F2N3,355.4,4.2,21.1,0.0,4.0,5.0,26.0
+lb_00246,Cc1cccc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,3.0,27.0
+lb_00247,Cc1nc2ccccc2n1Cc1ccc2c(c1)CCc1ccccc1N2,C23H21N3,339.4,5.3,29.9,1.0,2.0,2.0,26.0
+lb_00248,Cn1c(/C=C/c2ccc(C(F)(F)F)cc2)nc2ccccc21,C17H13F3N2,302.29,4.6,17.8,0.0,4.0,2.0,22.0
+lb_00249,Cc1ccccc1Cn1c(CC(C)(C)C)nc2ccccc21,C20H24N2,292.4,5.4,17.8,0.0,1.0,4.0,22.0
+lb_00250,Cn1c(C=Cc2ccc(C(F)(F)F)cc2)nc2ccccc21,C17H13F3N2,302.29,4.6,17.8,0.0,4.0,2.0,22.0
+lb_00251,Cn1c(C#Cc2ccc(C(F)(F)F)cc2)nc2ccccc21,C17H11F3N2,300.28,4.4,17.8,0.0,4.0,2.0,22.0
+lb_00252,CCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C17H17FN2,268.33,4.4,17.8,0.0,2.0,4.0,20.0
+lb_00253,CC(F)(F)c1ccc(-c2nc3ccccc3n2-c2ccccc2)cc1,C21H16F2N2,334.4,5.6,17.8,0.0,3.0,3.0,25.0
+lb_00254,Cc1cccc(-c2nc3ccccc3n2CCc2ccccc2)c1,C22H20N2,312.4,5.4,17.8,0.0,1.0,4.0,24.0
+lb_00255,CCCCn1c(-c2c(F)cccc2F)nc2ccccc21,C17H16F2N2,286.32,4.5,17.8,0.0,3.0,4.0,21.0
+lb_00256,FC(F)(F)c1nc2ccccc2n1C/C=C/c1ccccc1,C17H13F3N2,302.29,4.6,17.8,0.0,4.0,3.0,22.0
+lb_00257,CCCCn1c(-c2ccccc2F)nc2ccccc21,C17H17FN2,268.33,4.4,17.8,0.0,2.0,4.0,20.0
+lb_00258,CCCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C15H19F3N2,284.32,4.9,17.8,0.0,4.0,3.0,20.0
+lb_00259,CCCn1c(-c2ccc(C(F)(F)F)cc2)nc2cc3nc(-c4ccc(C(F)(F)F)cc4)n(CCC)c3cc21,C28H24F6N4,530.5,7.7,35.6,0.0,8.0,6.0,38.0
+lb_00260,Cc1nc2ccccc2n1CC1CCN(Cc2ccc(F)c(F)c2)CC1,C21H23F2N3,355.4,4.3,21.1,0.0,4.0,4.0,26.0
+lb_00261,CC(C)(C)c1ccc(N2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1,C24H28F3N3,415.5,6.5,21.1,0.0,5.0,4.0,30.0
+lb_00262,Cc1nc2ccccc2n1CC1CCN(Cc2cccc(F)c2)CC1,C21H24FN3,337.4,4.2,21.1,0.0,3.0,4.0,25.0
+lb_00263,CCCCN(CCCC)CCCn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C25H32F3N3,431.5,6.8,21.1,0.0,5.0,11.0,31.0
+lb_00264,Cc1nc2cc(C(F)(F)F)ccc2n1C[C@@H]1CCCN2CCCC[C@H]12,C19H24F3N3,351.4,4.4,21.1,0.0,5.0,2.0,25.0
+lb_00265,CC(C)(N)c1nc2ccccc2n1Cc1cccc(F)c1,C17H18FN3,283.34,2.6,43.8,1.0,3.0,3.0,21.0
+lb_00266,Cn1c(C(F)(F)c2ccccc2)nc2ccccc21,C15H12F2N2,258.27,3.6,17.8,0.0,3.0,2.0,19.0
+lb_00267,Nc1nc2ccccc2n1Cc1ccc(F)cc1C(F)(F)F,C15H11F4N3,309.26,3.7,43.8,1.0,6.0,2.0,22.0
+lb_00268,CN1CCC(n2c(C(N)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)nc3ccccc32)CC1,C23H24F6N4,470.5,4.6,47.1,1.0,9.0,4.0,33.0
+lb_00269,CC(C)c1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1C(F)(F)F,C18H14F6N2,372.3,6.0,17.8,0.0,7.0,2.0,26.0
+lb_00270,CCCn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21,C17H16F3N3,319.32,5.0,29.9,1.0,5.0,4.0,23.0
+lb_00271,CCCn1c(-c2ccc(F)cc2)nc2cc(C(F)(F)F)ccc21,C17H14F4N2,322.30,4.9,17.8,0.0,5.0,3.0,23.0
+lb_00272,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CC,C19H19F3N2,332.4,5.3,17.8,0.0,4.0,4.0,24.0
+lb_00273,CC(C)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,3.0,23.0
+lb_00274,CCCn1c(-c2ccc(F)c(N)c2)nc2ccccc21,C16H16FN3,269.32,3.3,43.8,1.0,3.0,3.0,20.0
+lb_00275,CCCn1c(-c2cc(N)ccc2F)nc2ccccc21,C16H16FN3,269.32,3.3,43.8,1.0,3.0,3.0,20.0
+lb_00276,CCCn1c(-c2cc(N)c(F)cc2F)nc2ccccc21,C16H15F2N3,287.31,3.4,43.8,1.0,4.0,3.0,21.0
+lb_00277,CCCn1c(-c2ccc(N)c(F)c2)nc2ccccc21,C16H16FN3,269.32,3.3,43.8,1.0,3.0,3.0,20.0
+lb_00278,CCC(c1ccccc1)c1nc2ccccc2n1-c1ccc(C(F)(F)F)cc1,C23H19F3N2,380.4,6.6,17.8,0.0,4.0,4.0,28.0
+lb_00279,CC(C)n1c(C(F)(F)F)nc2ccccc21,C11H11F3N2,228.21,3.1,17.8,0.0,4.0,1.0,16.0
+lb_00280,CN(CCN(C)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1nc2ccccc2n1Cc1ccc(F)cc1,C29H28F7N5O,595.6,5.6,53.4,1.0,10.0,9.0,42.0
+lb_00281,Cc1nc2ccccc2n1Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1,C21H25BN2O2,348.2,,36.3,0.0,3.0,3.0,26.0
+lb_00282,Cn1c(CN2CCN(Cc3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C21H23F3N4,388.4,3.5,24.3,0.0,6.0,4.0,28.0
+lb_00283,Cc1nc2ccccc2n1CC1CCN(Cc2ccc(F)cc2)CC1,C21H24FN3,337.4,4.2,21.1,0.0,3.0,4.0,25.0
+lb_00284,Cc1nc2ccccc2n1CC1CCN(Cc2ccccc2F)CC1,C21H24FN3,337.4,4.2,21.1,0.0,3.0,4.0,25.0
+lb_00285,CCCCCn1c(-c2ccccc2)nc2ccccc21,C18H20N2,264.4,4.8,17.8,0.0,1.0,5.0,20.0
+lb_00286,CC(c1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C16H13F3N2,290.28,4.4,17.8,0.0,4.0,2.0,21.0
+lb_00287,CC(C)CCn1c(-c2ccccc2)nc2ccccc21,C18H20N2,264.4,4.7,17.8,0.0,1.0,4.0,20.0
+lb_00288,CC(C)(C)Cc1nc2ccccc2n1Cc1ccccc1,C19H22N2,278.4,5.1,17.8,0.0,1.0,4.0,21.0
+lb_00289,C[C@@H](c1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C16H13F3N2,290.28,4.4,17.8,0.0,4.0,2.0,21.0
+lb_00290,C[C@H](c1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C16H13F3N2,290.28,4.4,17.8,0.0,4.0,2.0,21.0
+lb_00291,COCCn1c(-c2ccccc2)nc2ccccc21,C16H16N2O,252.31,2.9,27.1,0.0,2.0,4.0,19.0
+lb_00292,CCn1c(N)nc2cc(C(F)(F)F)ccc21,C10H10F3N3,229.20,2.3,43.8,1.0,5.0,1.0,16.0
+lb_00293,Cn1c(CN2CCC(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C21H22F3N3,373.4,4.4,21.1,0.0,5.0,3.0,27.0
+lb_00294,Cc1nc2ccccc2n1CC1CCN(Cc2cc(F)ccc2F)CC1,C21H23F2N3,355.4,4.3,21.1,0.0,4.0,4.0,26.0
+lb_00295,CCN(CC)CCCn1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,5.4,21.1,0.0,5.0,7.0,28.0
+lb_00296,O[B-](O)(O)CSc1nc2ccccc2n1Cc1ccc(C(F)(F)F)cc1C(F)(F)F,C17H14BF6N2O3S-,451.2,,104.0,3.0,12.0,5.0,30.0
+lb_00297,CCCCCn1c(-c2cccc(C)c2)nc2ccccc21,C19H22N2,278.4,5.2,17.8,0.0,1.0,5.0,21.0
+lb_00298,Cc1cccc(-c2nc3ccccc3n2CCC(C)C)c1,C19H22N2,278.4,5.1,17.8,0.0,1.0,4.0,21.0
+lb_00299,FC(F)(F)c1nc2ccccc2n1CCC1CCCCC1,C16H19F3N2,296.33,5.4,17.8,0.0,4.0,3.0,21.0
+lb_00300,CC(C)(C)Cc1nc2ccccc2n1Cc1ccc(F)cc1,C19H21FN2,296.4,5.2,17.8,0.0,2.0,4.0,22.0
+lb_00301,CC(C)CCn1c(-c2ccc(F)cc2)nc2ccccc21,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00302,CN(C)c1ccc(-c2nc3ccccc3n2CCF)cc1,C17H18FN3,283.34,3.5,21.1,0.0,3.0,4.0,21.0
+lb_00303,CCCCCn1c(-c2c(F)cccc2F)nc2ccccc21,C18H18F2N2,300.3,5.0,17.8,0.0,3.0,5.0,22.0
+lb_00304,Cc1ccc2c(c1)nc(C(F)(F)F)n2Cc1ccccc1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00305,CCc1ccc(-c2ccc(-c3nc4ccccc4n3CCF)cc2)cc1,C23H21FN2,344.4,5.8,17.8,0.0,2.0,5.0,26.0
+lb_00306,CCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C18H19FN2,282.4,4.9,17.8,0.0,2.0,5.0,21.0
+lb_00307,CCCCCn1c(-c2ccccc2F)nc2ccccc21,C18H19FN2,282.4,4.9,17.8,0.0,2.0,5.0,21.0
+lb_00308,CC(C)CCn1c(-c2ccccc2F)nc2ccccc21,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00309,CCn1c(-c2ccc(C)cc2)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.6,17.8,0.0,4.0,2.0,22.0
+lb_00310,CC(C)Cn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C16H21F3N2,298.35,5.3,17.8,0.0,4.0,3.0,21.0
+lb_00311,CC(C)(O)c1nc2ccccc2n1Cc1ccccc1F,C17H17FN2O,284.33,2.9,38.1,1.0,3.0,3.0,21.0
+lb_00312,CC(C)(O)c1nc2ccccc2n1Cc1ccc(F)cc1,C17H17FN2O,284.33,2.9,38.1,1.0,3.0,3.0,21.0
+lb_00313,CC(F)(F)c1nc2ccccc2n1CC1CCC(F)(F)CC1,C16H18F4N2,314.32,4.3,17.8,0.0,5.0,3.0,22.0
+lb_00314,CC(C)c1cccc(C(C)C)c1-n1c(-c2ccc(C(F)(F)F)cc2)nc2ccccc21,C26H25F3N2,422.5,7.9,17.8,0.0,4.0,4.0,31.0
+lb_00315,CCC(C)c1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,4.0,24.0
+lb_00316,N#Cc1cccc(Cn2c(C(F)(F)F)nc3ccccc32)c1,C16H10F3N3,301.27,3.7,41.6,0.0,5.0,2.0,22.0
+lb_00317,Cn1c(CN2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21,C21H23F3N4,388.4,3.5,24.3,0.0,6.0,4.0,28.0
+lb_00318,CCCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,4.0,23.0
+lb_00319,CCCc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,4.0,23.0
+lb_00320,FC(F)(F)c1cccc(Cn2c3ccccc3c3nc4ccccc4nc32)c1,C22H14F3N3,377.4,5.2,30.7,0.0,5.0,2.0,28.0
+lb_00321,CCn1c(-c2ccc(C)cc2)nc2ccccc21,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00322,c1ccc(CCn2c(-c3ccccc3)nc3ccccc32)cc1,C21H18N2,298.4,5.0,17.8,0.0,1.0,4.0,23.0
+lb_00323,Cc1cccc(Cn2c(C(C)(C)N)nc3cc(C(F)(F)F)ccc32)c1,C19H20F3N3,347.4,3.8,43.8,1.0,5.0,3.0,25.0
+lb_00324,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2Cc2ccccc2)c(C)c1,C23H19F3N2,380.4,6.3,17.8,0.0,4.0,3.0,28.0
+lb_00325,Cc1nc2ccccc2n1CCNCc1cccc(C#N)c1,C18H18N4,290.4,2.6,53.6,1.0,3.0,5.0,22.0
+lb_00326,CN(C)CCn1c(Cn2nc3ccccc3n2)nc2cc(C(F)(F)F)ccc21,C19H19F3N6,388.4,3.7,51.8,0.0,7.0,5.0,28.0
+lb_00327,Cn1c(-c2cccc(C(C)(C)C)c2)nc2ccccc21,C18H20N2,264.4,4.8,17.8,0.0,1.0,2.0,20.0
+lb_00328,CC(C)(C)Cc1nc2ccccc2n1CCc1ccccc1,C20H24N2,292.4,5.4,17.8,0.0,1.0,5.0,22.0
+lb_00329,CCCCCCCn1c(-c2ccccc2)nc2ccccc21,C20H24N2,292.4,5.9,17.8,0.0,1.0,7.0,22.0
+lb_00330,CCCCCCn1c(-c2ccccc2)nc2ccccc21,C19H22N2,278.4,5.4,17.8,0.0,1.0,6.0,21.0
+lb_00331,CCCCn1c(-c2ccc(C)cc2)nc2ccccc21,C18H20N2,264.4,4.7,17.8,0.0,1.0,4.0,20.0
+lb_00332,CCCCCCCCCCCCn1c(-c2ccccc2)nc2ccccc21,C25H34N2,362.5,8.6,17.8,0.0,1.0,12.0,27.0
+lb_00333,CCCCn1c(-c2ccccc2C)nc2ccccc21,C18H20N2,264.4,4.7,17.8,0.0,1.0,4.0,20.0
+lb_00334,Cn1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,1.0,20.0
+lb_00335,C=CCn1c(CC(C)(C)C)nc2ccccc21,C15H20N2,228.33,4.2,17.8,0.0,1.0,4.0,17.0
+lb_00336,CCCn1c(-c2ccc(N)cc2)nc2ccccc21,C16H17N3,251.33,3.2,43.8,1.0,2.0,3.0,19.0
+lb_00337,CC1(CC(F)F)Cn2c(nc3ccccc32)-c2ccc(C(F)(F)F)cc21,C19H15F5N2,366.3,5.5,17.8,0.0,6.0,2.0,26.0
+lb_00338,CCCCN(CCCC)CCCn1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C26H34F3N3,445.6,7.2,21.1,0.0,5.0,11.0,32.0
+lb_00339,CC(C)(C)c1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1,C25H26N2,354.5,6.7,17.8,0.0,1.0,5.0,27.0
+lb_00340,FC(F)(F)c1ccc([C@H]2Cc3nc4ccccc4n3C2)cc1,C17H13F3N2,302.29,4.1,17.8,0.0,4.0,1.0,22.0
+lb_00341,CN(C)c1ccc(-c2ccc(-c3nc4ccccc4n3CCF)cc2)cc1,C23H22FN3,359.4,5.1,21.1,0.0,3.0,5.0,27.0
+lb_00342,CC(C)(C)c1nc2ccccc2n1CC1CCC(F)CC1,C18H25FN2,288.4,5.0,17.8,0.0,2.0,3.0,21.0
+lb_00343,CCCCCCCCCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C31H45FN2,464.7,12.0,17.8,0.0,2.0,18.0,34.0
+lb_00344,CCCCCCCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C29H41FN2,436.6,10.9,17.8,0.0,2.0,16.0,32.0
+lb_00345,CCCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C25H33FN2,380.5,8.7,17.8,0.0,2.0,12.0,28.0
+lb_00346,CCCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C24H31FN2,366.5,8.2,17.8,0.0,2.0,11.0,27.0
+lb_00347,CCCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C23H29FN2,352.5,7.6,17.8,0.0,2.0,10.0,26.0
+lb_00348,CCCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C22H27FN2,338.5,7.1,17.8,0.0,2.0,9.0,25.0
+lb_00349,CCCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C21H25FN2,324.4,6.6,17.8,0.0,2.0,8.0,24.0
+lb_00350,CCCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C20H23FN2,310.4,6.0,17.8,0.0,2.0,7.0,23.0
+lb_00351,CCCCCCn1c(-c2ccc(F)cc2)nc2ccccc21,C19H21FN2,296.4,5.5,17.8,0.0,2.0,6.0,22.0
+lb_00352,CCCCCCCCCCCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C31H45FN2,464.7,12.0,17.8,0.0,2.0,18.0,34.0
+lb_00353,CCCCCCCCCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C29H41FN2,436.6,10.9,17.8,0.0,2.0,16.0,32.0
+lb_00354,CCCCCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C25H33FN2,380.5,8.7,17.8,0.0,2.0,12.0,28.0
+lb_00355,CCCCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C24H31FN2,366.5,8.2,17.8,0.0,2.0,11.0,27.0
+lb_00356,CCCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C23H29FN2,352.5,7.6,17.8,0.0,2.0,10.0,26.0
+lb_00357,CCCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C22H27FN2,338.5,7.1,17.8,0.0,2.0,9.0,25.0
+lb_00358,CCCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C21H25FN2,324.4,6.6,17.8,0.0,2.0,8.0,24.0
+lb_00359,CCCCCCCn1c(-c2ccccc2F)nc2ccccc21,C20H23FN2,310.4,6.0,17.8,0.0,2.0,7.0,23.0
+lb_00360,CCCCCCn1c(-c2ccccc2F)nc2ccccc21,C19H21FN2,296.4,5.5,17.8,0.0,2.0,6.0,22.0
+lb_00361,N#Cc1ccccc1Cn1c(C(F)(F)F)nc2ccccc21,C16H10F3N3,301.27,3.7,41.6,0.0,5.0,2.0,22.0
+lb_00362,FC(F)(F)c1ccc2c(c1)nc(Cc1ccccc1)n2Cc1ccccc1,C22H17F3N2,366.4,5.9,17.8,0.0,4.0,4.0,27.0
+lb_00363,CC(C)Cn1c(-c2cccc(Br)c2)nc2ccccc21,C17H17BrN2,329.2,5.1,17.8,0.0,1.0,3.0,20.0
+lb_00364,CC(C)(C)c1ccc(CCn2c(N)nc3ccccc32)cc1F,C19H22FN3,311.4,4.8,43.8,1.0,3.0,4.0,23.0
+lb_00365,CCCCn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21,C18H18F3N3,333.4,5.4,29.9,1.0,5.0,5.0,24.0
+lb_00366,CCCCn1c(-c2ccc(F)cc2)nc2cc(C(F)(F)F)ccc21,C18H16F4N2,336.3,5.3,17.8,0.0,5.0,4.0,24.0
+lb_00367,N#Cc1ccc(F)c(Cn2c(C(F)(F)F)nc3ccccc32)c1,C16H9F4N3,319.26,3.8,41.6,0.0,6.0,2.0,23.0
+lb_00368,CCCn1c(C(CC)c2ccccc2)nc2cc(C(F)(F)F)ccc21,C20H21F3N2,346.4,5.8,17.8,0.0,4.0,5.0,25.0
+lb_00369,CCCn1c(-c2ccc(C)cc2C)nc2cc(C(F)(F)F)ccc21,C19H19F3N2,332.4,5.5,17.8,0.0,4.0,3.0,24.0
+lb_00370,CC(C)Cn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C19H19F3N2,332.4,5.5,17.8,0.0,4.0,4.0,24.0
+lb_00371,Cc1cccc(-c2nc3cc(C(F)(F)F)ccc3n2CC(C)C)c1,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00372,CNCc1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C17H16F3N3,319.32,3.3,29.9,1.0,5.0,4.0,23.0
+lb_00373,Cc1nc2ccccc2n1CCCCN1CCN(C(c2ccccc2)c2ccccc2)CC1,C29H34N4,438.6,5.5,24.3,0.0,3.0,8.0,33.0
+lb_00374,FC(F)(F)n1c(-c2ccccc2)nc2ccccc21,C14H9F3N2,262.23,4.2,17.8,0.0,4.0,1.0,19.0
+lb_00375,Cc1ccccc1-n1c(C)nc2ccccc21,C15H14N2,222.28,3.9,17.8,0.0,1.0,1.0,17.0
+lb_00376,COCCCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C19H19F3N2O,348.4,4.5,27.1,0.0,5.0,5.0,25.0
+lb_00377,Cc1cccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCN(C)C)c1,C20H22F3N3,361.4,4.7,21.1,0.0,5.0,5.0,26.0
+lb_00378,CCN(CC)CCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C21H24F3N3,375.4,5.1,21.1,0.0,5.0,6.0,27.0
+lb_00379,Cn1c([C@H]2CCN(Cc3ccc(C(F)(F)F)cc3)C2)nc2ccccc21,C20H20F3N3,359.4,4.1,21.1,0.0,5.0,3.0,26.0
+lb_00380,Cn1c(C2CCN(Cc3ccc(C(F)(F)F)cc3)C2)nc2ccccc21,C20H20F3N3,359.4,4.1,21.1,0.0,5.0,3.0,26.0
+lb_00381,Cc1cccc(NC(=O)Cn2c(C(F)(F)F)nc3ccccc32)c1C,C18H16F3N3O,347.3,4.1,46.9,1.0,5.0,3.0,25.0
+lb_00382,CC(C)Cn1c(-c2ccccc2)nc2ccccc21,C17H18N2,250.34,4.4,17.8,0.0,1.0,3.0,19.0
+lb_00383,Cc1cc2nc(C)n(Cc3ccccc3)c2cc1C,C17H18N2,250.34,4.2,17.8,0.0,1.0,2.0,19.0
+lb_00384,COCn1c(-c2ccccc2)nc2ccccc21,C15H14N2O,238.28,3.0,27.1,0.0,2.0,3.0,18.0
+lb_00385,FC(F)(F)c1cc(-c2nc3ccccc3[nH]2)cc(C(F)(F)F)c1,C15H8F6N2,330.23,5.0,28.7,1.0,7.0,1.0,23.0
+lb_00386,Cc1cccc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,C22H24F3N3,387.4,4.9,21.1,0.0,5.0,4.0,28.0
+lb_00387,CC(C)(C)c1ccc(-c2nc3ccccc3n2C(F)F)cc1,C18H18F2N2,300.3,5.6,17.8,0.0,3.0,3.0,22.0
+lb_00388,Cc1cccc(-c2nc3ccccc3n2Cc2ccccc2)c1,C21H18N2,298.4,5.1,17.8,0.0,1.0,3.0,23.0
+lb_00389,Cc1cccc(Cn2c(N)nc3ccccc32)c1,C15H15N3,237.30,3.1,43.8,1.0,2.0,2.0,18.0
+lb_00390,Cc1cccc(Cn2c(-c3cccc(C)c3)nc3ccccc32)c1,C22H20N2,312.4,5.4,17.8,0.0,1.0,3.0,24.0
+lb_00391,Cc1cc2nc(C)n(Cc3ccccc3F)c2cc1C,C17H17FN2,268.33,4.3,17.8,0.0,2.0,2.0,20.0
+lb_00392,FC(c1nc2ccccc2n1Cc1ccccc1)C(F)(F)F,C16H12F4N2,308.27,4.4,17.8,0.0,5.0,3.0,22.0
+lb_00393,Cc1cc(C)c(Cn2c(-c3ccccc3)nc3ccccc32)c(C)c1,C23H22N2,326.4,5.8,17.8,0.0,1.0,3.0,25.0
+lb_00394,Fc1ccc(-c2nc3ccccc3n2CCc2ccccc2)cc1,C21H17FN2,316.4,5.1,17.8,0.0,2.0,4.0,24.0
+lb_00395,Fc1ccccc1-c1nc2ccccc2n1CCc1ccccc1,C21H17FN2,316.4,5.1,17.8,0.0,2.0,4.0,24.0
+lb_00396,CC(C)Cn1c(-c2ccc(F)cc2)nc2ccccc21,C17H17FN2,268.33,4.5,17.8,0.0,2.0,3.0,20.0
+lb_00397,CC(C)Cn1c(-c2ccccc2F)nc2ccccc21,C17H17FN2,268.33,4.5,17.8,0.0,2.0,3.0,20.0
+lb_00398,CCOCCn1c(-c2ccccc2)nc2ccccc21,C17H18N2O,266.34,3.3,27.1,0.0,2.0,5.0,20.0
+lb_00399,CCN(CC)CCn1c(C(C)(C)C)nc2ccccc21,C17H27N3,273.4,3.9,21.1,0.0,2.0,6.0,20.0
+lb_00400,Cc1nc2cc(N)ccc2n1Cc1ccccc1.Cl,C15H16ClN3,273.76,,43.8,2.0,2.0,2.0,19.0
+lb_00401,FC(F)(F)c1ccc2nc(-c3ccccc3)n(-c3ccccc3)c2c1,C20H13F3N2,338.3,5.6,17.8,0.0,4.0,2.0,25.0
+lb_00402,CC(C)CCn1c(CC(C)(C)C)nc2ccccc21,C17H26N2,258.4,5.1,17.8,0.0,1.0,5.0,19.0
+lb_00403,CCn1c(-c2ccccc2-c2ccc(F)cc2F)nc2ccccc21,C21H16F2N2,334.4,5.2,17.8,0.0,3.0,3.0,25.0
+lb_00404,Cc1cccc(-c2nc3ccccc3n2Cc2ccccc2F)c1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00405,Cc1cccc(-c2nc3ccccc3n2Cc2ccc(F)cc2)c1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00406,Cc1cc(C)c(Cn2c(-c3ccc(F)cc3)nc3ccccc32)c(C)c1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,3.0,26.0
+lb_00407,Cc1cc(C)c(Cn2c(-c3ccccc3F)nc3ccccc32)c(C)c1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,3.0,26.0
+lb_00408,Cc1cc(C)c(C)c(Cn2c(-c3ccc(F)cc3)nc3ccccc32)c1C,C24H23FN2,358.4,6.3,17.8,0.0,2.0,3.0,27.0
+lb_00409,Cc1cc(C)c(C)c(Cn2c(-c3ccccc3F)nc3ccccc32)c1C,C24H23FN2,358.4,6.3,17.8,0.0,2.0,3.0,27.0
+lb_00410,Cc1nc2ccccc2n1C(CN)c1cccc(F)c1,C16H16FN3,269.32,2.6,43.8,1.0,3.0,3.0,20.0
+lb_00411,COCc1nc2ccccc2n1Cc1ccc(C(C)(C)C)cc1,C20H24N2O,308.4,4.4,27.1,0.0,2.0,5.0,23.0
+lb_00412,CN(CCCN(C)c1nc2ccccc2n1Cc1ccc(F)cc1)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1,C29H28F7N5O,595.6,6.5,53.4,1.0,10.0,9.0,42.0
+lb_00413,Cn1c(CN2CCN(c3ccc(C(F)(F)F)cc3)CC2)nc2ccccc21,C20H21F3N4,374.4,3.8,24.3,0.0,6.0,3.0,27.0
+lb_00414,FC(F)(F)c1ccc2c(c1)nc(C1CC1)n2CCc1ccccc1,C19H17F3N2,330.3,4.8,17.8,0.0,4.0,4.0,24.0
+lb_00415,CN(C)c1cccc(-c2ccc(-c3nc4ccccc4n3CCF)cc2)c1,C23H22FN3,359.4,5.1,21.1,0.0,3.0,5.0,27.0
+lb_00416,CCCCCn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21,C19H20F3N3,347.4,5.9,29.9,1.0,5.0,6.0,25.0
+lb_00417,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CC(C)C,C21H23F3N2,360.4,6.2,17.8,0.0,4.0,5.0,26.0
+lb_00418,CCC(C)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C19H19F3N2,332.4,5.4,17.8,0.0,4.0,4.0,24.0
+lb_00419,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1Cc1ccccc1,C24H21F3N2,394.4,6.6,17.8,0.0,4.0,5.0,29.0
+lb_00420,Cc1nc2ccccc2n1CCCCN1CC=C(c2ccc(F)cc2)CC1,C23H26FN3,363.5,4.5,21.1,0.0,3.0,6.0,27.0
+lb_00421,Cn1c(CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C21H23F3N4,388.4,4.2,24.3,0.0,6.0,4.0,28.0
+lb_00422,Cc1ccccc1CN1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1,C22H24F3N3,387.4,4.9,21.1,0.0,5.0,4.0,28.0
+lb_00423,Cc1ccc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1,C22H24F3N3,387.4,4.9,21.1,0.0,5.0,4.0,28.0
+lb_00424,CCCn1c(CC)nc2ccccc21,C12H16N2,188.27,3.1,17.8,0.0,1.0,3.0,14.0
+lb_00425,Cn1c(C(F)(F)C(F)(F)F)nc2ccccc21,C10H7F5N2,250.17,3.0,17.8,0.0,6.0,1.0,17.0
+lb_00426,Cn1c(CC(C)(C)C)nc2ccccc21,C13H18N2,202.30,3.5,17.8,0.0,1.0,2.0,15.0
+lb_00427,FC(F)(F)c1nc2ccccc2n1-c1ccccc1,C14H9F3N2,262.23,4.0,17.8,0.0,4.0,1.0,19.0
+lb_00428,Cc1ccc(C)c(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,C23H26F3N3,401.5,5.3,21.1,0.0,5.0,4.0,29.0
+lb_00429,Cc1ccc(Cn2c(N)nc3ccccc32)cc1,C15H15N3,237.30,2.9,43.8,1.0,2.0,2.0,18.0
+lb_00430,Cc1ccc(Cn2c(-c3ccc(C)cc3)nc3ccccc32)cc1,C22H20N2,312.4,5.4,17.8,0.0,1.0,3.0,24.0
+lb_00431,CCn1c(-c2ccc(N)cc2)nc2ccccc21,C15H15N3,237.30,2.7,43.8,1.0,2.0,2.0,18.0
+lb_00432,Cc1cccc(Cn2c(-c3ccccc3)nc3ccccc32)c1,C21H18N2,298.4,5.1,17.8,0.0,1.0,3.0,23.0
+lb_00433,CCCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,C18H21N3,279.4,4.1,21.1,0.0,2.0,4.0,21.0
+lb_00434,C=CCn1c(-c2cccc(C)c2)nc2ccccc21,C17H16N2,248.32,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00435,FC(F)(F)c1cccc(Cn2cnc3ccccc32)c1,C15H11F3N2,276.26,3.9,17.8,0.0,4.0,2.0,20.0
+lb_00436,CCc1nc2ccccc2n1Cc1cccc(C)c1,C17H18N2,250.34,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00437,Cc1ccccc1-c1nc2cc(C(F)(F)F)ccc2n1C,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,1.0,21.0
+lb_00438,Cc1cc(C)c(C)c(Cn2c(CO)nc3ccccc32)c1C,C19H22N2O,294.4,3.6,38.1,1.0,2.0,3.0,22.0
+lb_00439,CCCCn1c(-c2ccc(Br)cc2)nc2ccccc21,C17H17BrN2,329.2,5.0,17.8,0.0,1.0,4.0,20.0
+lb_00440,CCCCn1c(-c2ccc(N)cc2)nc2ccccc21,C17H19N3,265.35,3.6,43.8,1.0,2.0,4.0,20.0
+lb_00441,FC(F)(F)c1cc(-c2cnc(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2Cc2ccccc2)cc(C(F)(F)F)c1,C26H14F12N2,582.4,8.5,17.8,0.0,13.0,4.0,40.0
+lb_00442,CC(C)(C)c1nc2ccccc2n1CC1CCC(F)(F)CC1,C18H24F2N2,306.4,5.2,17.8,0.0,3.0,3.0,22.0
+lb_00443,Cc1cccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)c1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00444,Cc1cccc(Cn2c(-c3ccccc3F)nc3ccccc32)c1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00445,CCn1c(-c2ccc(C)cc2C)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.0,17.8,0.0,4.0,2.0,23.0
+lb_00446,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CC(C)C)cc1,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00447,Cc1cccc(Cn2c(-c3cccc(Br)c3)nc3ccccc32)c1,C21H17BrN2,377.3,5.8,17.8,0.0,1.0,3.0,24.0
+lb_00448,Cc1ccc2nc(-c3ccc(C(F)(F)F)cc3)n(Cc3cccc(C(F)(F)F)c3)c2c1,C23H16F6N2,434.4,6.8,17.8,0.0,7.0,3.0,31.0
+lb_00449,CCN(CC)CCCn1c(-c2cccc(C)c2F)nc2ccccc21,C21H26FN3,339.4,4.6,21.1,0.0,3.0,7.0,25.0
+lb_00450,CCN(CC)CCCn1c(-c2cccc(F)c2)nc2ccccc21,C20H24FN3,325.4,4.3,21.1,0.0,3.0,7.0,24.0
+lb_00451,CCCCCCn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21,C20H22F3N3,361.4,6.5,29.9,1.0,5.0,7.0,26.0
+lb_00452,CCCCn1c(-c2ccc(F)c(F)c2)nc2cc(C(F)(F)F)ccc21,C18H15F5N2,354.3,5.4,17.8,0.0,6.0,4.0,25.0
+lb_00453,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCN(C)C)cc1,C20H22F3N3,361.4,4.7,21.1,0.0,5.0,5.0,26.0
+lb_00454,CCN(CC)CCn1c(-c2ccc(C)cc2)nc2cc(C(F)(F)F)ccc21,C21H24F3N3,375.4,5.1,21.1,0.0,5.0,6.0,27.0
+lb_00455,CCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C21H17F3N2,354.4,5.8,17.8,0.0,4.0,3.0,26.0
+lb_00456,CCN(CC)CCCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,5.4,21.1,0.0,5.0,7.0,28.0
+lb_00457,CC(C)(C)c1cc(NC(=O)Cn2c(Cc3ccccc3)nc3ccccc32)cc(C(C)(C)C)c1,C30H35N3O,453.6,7.7,46.9,1.0,2.0,7.0,34.0
+lb_00458,NCc1ccc(-c2nc3ccccc3n2CCCN2CCCCC2)cc1C(F)(F)F,C23H27F3N4,416.5,4.0,47.1,1.0,6.0,6.0,30.0
+lb_00459,NCc1ccc(-c2nc3ccccc3n2CCCN2CCCCC2)c(C(F)(F)F)c1,C23H27F3N4,416.5,4.0,47.1,1.0,6.0,6.0,30.0
+lb_00460,CCN(CC)CCn1c(Cn2nnc3ccccc32)nc2cc(C(F)(F)F)ccc21,C21H23F3N6,416.4,3.9,51.8,0.0,7.0,7.0,30.0
+lb_00461,Cn1c(-c2cc(-c3nc4ccccc4n3C)cc(-c3nc4ccccc4n3C)c2)nc2ccccc21,C30H24N6,468.6,5.5,53.5,0.0,3.0,3.0,36.0
+lb_00462,c1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1,C20H16N2,284.4,4.7,17.8,0.0,1.0,3.0,22.0
+lb_00463,Cc1nc2ccccc2n1C(C)c1ccccc1,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00464,FC(F)(F)c1ccc(-n2cnc3ccccc32)cc1,C14H9F3N2,262.23,4.0,17.8,0.0,4.0,1.0,19.0
+lb_00465,CN(CCCN(C)C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1nc2ccccc2n1Cc1ccc(F)cc1,C30H30F7N5O,609.6,6.0,53.4,1.0,10.0,10.0,43.0
+lb_00466,Fc1cccc(F)c1Cn1c(-c2c(F)cccc2F)nc2ccccc21,C20H12F4N2,356.3,5.1,17.8,0.0,5.0,3.0,26.0
+lb_00467,C=C(C)Cn1c(-c2ccccc2)nc2ccccc21,C17H16N2,248.32,4.5,17.8,0.0,1.0,3.0,19.0
+lb_00468,Fc1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00469,Cc1ccccc1Cn1c(-c2ccccc2C)nc2ccccc21,C22H20N2,312.4,5.4,17.8,0.0,1.0,3.0,24.0
+lb_00470,CCc1nc2ccccc2n1Cc1ccccc1C,C17H18N2,250.34,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00471,CCc1nc2ccccc2n1Cc1ccc(C)cc1,C17H18N2,250.34,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00472,CCc1nc2ccccc2n1Cc1c(F)c(F)c(F)c(F)c1F,C16H11F5N2,326.26,4.4,17.8,0.0,6.0,3.0,23.0
+lb_00473,Cc1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1,C21H18N2,298.4,5.1,17.8,0.0,1.0,3.0,23.0
+lb_00474,FC(F)(F)c1ccc(Cn2cnc3ccccc32)cc1,C15H11F3N2,276.26,3.9,17.8,0.0,4.0,2.0,20.0
+lb_00475,Cc1ccccc1Cn1c(N)nc2ccccc21.Cl,C15H16ClN3,273.76,,43.8,2.0,2.0,2.0,19.0
+lb_00476,Cc1nc2ccccc2n1-c1ccc(CN)cc1.Cl,C15H16ClN3,273.76,,43.8,2.0,2.0,2.0,19.0
+lb_00477,CCc1cccc(C(C)(C)c2nc3ccccc3n2C)c1,C19H22N2,278.4,5.1,17.8,0.0,1.0,3.0,21.0
+lb_00478,Cc1ccccc1-c1nc2ccccc2n1Cc1c(F)cccc1F,C21H16F2N2,334.4,5.3,17.8,0.0,3.0,3.0,25.0
+lb_00479,Cc1cccc(Cn2c(Cc3ccccc3)nc3ccccc32)c1,C22H20N2,312.4,5.4,17.8,0.0,1.0,4.0,24.0
+lb_00480,Fc1cccc(Cn2c(-c3cccc(F)c3)nc3ccccc32)c1,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00481,CCc1nc2ccccc2n1Cc1cccc(F)c1,C16H15FN2,254.30,4.0,17.8,0.0,2.0,3.0,19.0
+lb_00482,Cc1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00483,Cc1ccccc1-c1nc2ccccc2n1Cc1ccccc1F,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00484,Cc1ccccc1-c1nc2ccccc2n1Cc1ccc(F)cc1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00485,Cc1ccc(-c2nc3ccccc3n2Cc2ccccc2F)cc1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00486,Cc1ccc(-c2nc3ccccc3n2Cc2ccc(F)cc2)cc1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00487,C=C(C)Cn1c(-c2ccc(F)cc2)nc2ccccc21,C17H15FN2,266.31,4.6,17.8,0.0,2.0,3.0,20.0
+lb_00488,Cc1ccccc1Cn1c(-c2ccc(F)cc2)nc2ccccc21,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00489,C=C(C)Cn1c(-c2ccccc2F)nc2ccccc21,C17H15FN2,266.31,4.6,17.8,0.0,2.0,3.0,20.0
+lb_00490,Cc1ccccc1Cn1c(-c2ccccc2F)nc2ccccc21,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00491,Cc1ccc(Cn2c(-c3ccccc3F)nc3ccccc32)cc1,C21H17FN2,316.4,5.2,17.8,0.0,2.0,3.0,24.0
+lb_00492,Cn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,2.0,21.0
+lb_00493,CC(C)n1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C17H15F3N2,304.31,4.7,17.8,0.0,4.0,2.0,22.0
+lb_00494,Cc1nc2ccccc2n1C(CN)c1ccc(F)cc1,C16H16FN3,269.32,2.6,43.8,1.0,3.0,3.0,20.0
+lb_00495,Cc1nc2ccccc2n1C(CN)c1ccccc1F,C16H16FN3,269.32,2.6,43.8,1.0,3.0,3.0,20.0
+lb_00496,CCCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21,C24H20N2,336.4,5.9,17.8,0.0,1.0,5.0,26.0
+lb_00497,FC(F)(F)c1cc(NCc2nc3ccccc3[nH]2)cc(C(F)(F)F)c1,C16H11F6N3,359.27,4.8,40.7,2.0,8.0,3.0,25.0
+lb_00498,CC(C)CCn1c(-c2ccc(N)cc2)nc2ccccc21,C18H21N3,279.4,4.0,43.8,1.0,2.0,4.0,21.0
+lb_00499,CCN(CC)CCCn1c(-c2ccccc2F)nc2ccccc21,C20H24FN3,325.4,4.3,21.1,0.0,3.0,7.0,24.0
+lb_00500,Cc1ccc(-c2nc3ccccc3n2Cc2ccccc2F)c(C)c1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,3.0,25.0
+lb_00501,Cc1ccc(-c2nc3ccccc3n2Cc2ccc(F)cc2)c(C)c1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,3.0,25.0
+lb_00502,Cc1ccc(C)c(Cn2c(-c3ccc(F)cc3)nc3ccccc32)c1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,3.0,25.0
+lb_00503,Fc1ccc(-c2nc3ccccc3n2CCC2CCCCC2)cc1,C21H23FN2,322.4,6.2,17.8,0.0,2.0,4.0,24.0
+lb_00504,Fc1ccccc1-c1nc2ccccc2n1CCC1CCCCC1,C21H23FN2,322.4,6.2,17.8,0.0,2.0,4.0,24.0
+lb_00505,Cc1ccc(C)c(Cn2c(-c3ccccc3F)nc3ccccc32)c1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,3.0,25.0
+lb_00506,CN(C)CCCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C17H24F3N3,327.4,4.4,21.1,0.0,5.0,5.0,23.0
+lb_00507,CCN(CC)CCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C18H26F3N3,341.4,4.7,21.1,0.0,5.0,6.0,24.0
+lb_00508,CCC(C)n1c(-c2ccccc2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.2,17.8,0.0,4.0,3.0,23.0
+lb_00509,FC(F)(F)c1cccc(C2SCc3nc4ccccc4n32)c1,C16H11F3N2S,320.3,4.3,43.1,0.0,5.0,1.0,22.0
+lb_00510,CC(C)(N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1,C18H17F4N3,351.3,3.5,43.8,1.0,6.0,3.0,25.0
+lb_00511,CCN(CC)CCCn1c(-c2cc(C)ccc2F)nc2ccccc21,C21H26FN3,339.4,4.6,21.1,0.0,3.0,7.0,25.0
+lb_00512,Cc1cccc(-c2nc3ccccc3n2CCCN2CCC(F)CC2)c1,C22H26FN3,351.5,4.7,21.1,0.0,3.0,5.0,26.0
+lb_00513,CCCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C22H19F3N2,368.4,6.4,17.8,0.0,4.0,4.0,27.0
+lb_00514,CC(C)(C)c1ccc(Cn2c(-c3nonc3N)nc3ccccc32)cc1,C20H21N5O,347.4,3.9,82.8,1.0,5.0,4.0,26.0
+lb_00515,Cn1c(CCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C22H25F3N4,402.5,4.6,24.3,0.0,6.0,5.0,29.0
+lb_00516,Cc1nc2ccccc2n1C1N=CC=CN1c1ccc(C(F)(F)F)c(F)c1,C19H14F4N4,374.3,4.3,33.4,0.0,7.0,2.0,27.0
+lb_00517,CCc1nc2ccccc2n1C1=C(F)C=NCN1c1ccc(C(F)(F)F)cc1,C20H16F4N4,388.4,4.8,33.4,0.0,7.0,3.0,28.0
+lb_00518,CCCCN(CCCC)CCCn1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C26H34F3N3,445.6,7.2,21.1,0.0,5.0,11.0,32.0
+lb_00519,Cn1c(NCCN2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C21H24F3N5,403.4,4.3,36.3,1.0,7.0,5.0,29.0
+lb_00520,FC(F)(F)c1cc(Cc2nc3ccccc3n2C(CCc2ccccc2)c2nc3ccccc3[nH]2)cc(C(F)(F)F)c1,C32H24F6N4,578.5,8.7,46.5,1.0,8.0,7.0,42.0
+lb_00521,CC(=O)Nc1cccc(C2CCN(CCCn3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)c1,C30H31F3N4O,520.6,5.7,50.2,1.0,6.0,7.0,38.0
+lb_00522,CCc1nc2ccccc2n1Cc1ccccc1,C16H16N2,236.31,3.9,17.8,0.0,1.0,3.0,18.0
+lb_00523,Fc1ccc(Cn2c(F)nc3ccccc32)cc1,C14H10F2N2,244.24,3.6,17.8,0.0,3.0,2.0,18.0
+lb_00524,CCn1c(Cc2ccccc2)nc2ccccc21,C16H16N2,236.31,3.7,17.8,0.0,1.0,3.0,18.0
+lb_00525,Cc1nc2ccccc2n1/C=C\c1ccccc1,C16H14N2,234.29,3.9,17.8,0.0,1.0,2.0,18.0
+lb_00526,Cn1c(Cl)nc2cc(C(F)(F)F)ccc21,C9H6ClF3N2,234.60,3.3,17.8,0.0,4.0,0.0,15.0
+lb_00527,Cc1nc2ccccc2n1C1CCCCC1,C14H18N2,214.31,3.6,17.8,0.0,1.0,1.0,16.0
+lb_00528,CCc1nc2ccccc2n1CC(C)C,C13H18N2,202.30,3.5,17.8,0.0,1.0,3.0,15.0
+lb_00529,CCCCn1c(CC)nc2ccccc21,C13H18N2,202.30,3.5,17.8,0.0,1.0,4.0,15.0
+lb_00530,Fc1cccc(F)c1Cn1c(-c2ccccc2)nc2ccccc21,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00531,CCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,C17H19N3,265.35,3.5,21.1,0.0,2.0,3.0,20.0
+lb_00532,C=CCn1c(-c2ccc(C)cc2)nc2ccccc21,C17H16N2,248.32,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00533,CCc1nc2ccccc2n1Cc1ccccc1F,C16H15FN2,254.30,4.0,17.8,0.0,2.0,3.0,19.0
+lb_00534,CCc1nc2ccccc2n1Cc1ccc(F)cc1,C16H15FN2,254.30,4.0,17.8,0.0,2.0,3.0,19.0
+lb_00535,Fc1ccccc1Cn1c(-c2ccccc2)nc2ccccc21,C20H15FN2,302.3,4.8,17.8,0.0,2.0,3.0,23.0
+lb_00536,Fc1cccc(F)c1-c1nc2ccccc2n1Cc1ccccc1,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00537,Fc1ccccc1Cn1c(-c2ccccc2F)nc2ccccc21,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00538,Fc1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,C20H15FN2,302.3,4.8,17.8,0.0,2.0,3.0,23.0
+lb_00539,CCn1c(-c2ccc(C(C)C)cc2)nc2ccccc21,C18H20N2,264.4,4.5,17.8,0.0,1.0,3.0,20.0
+lb_00540,Cn1c(CC(C)(C)C)nc2cc(C(F)(F)F)ccc21,C14H17F3N2,270.29,4.3,17.8,0.0,4.0,2.0,19.0
+lb_00541,Cc1ccc(Cn2c(C(C)C)nc3ccccc32)cc1,C18H20N2,264.4,4.6,17.8,0.0,1.0,3.0,20.0
+lb_00542,CC(C)=CCn1c(-c2ccccc2)nc2ccccc21,C18H18N2,262.3,4.7,17.8,0.0,1.0,3.0,20.0
+lb_00543,Fc1ccc(Cn2c(-c3ccccc3)nc3ccccc32)cc1,C20H15FN2,302.3,4.8,17.8,0.0,2.0,3.0,23.0
+lb_00544,Fc1ccccc1-c1nc2ccccc2n1Cc1ccccc1,C20H15FN2,302.3,4.8,17.8,0.0,2.0,3.0,23.0
+lb_00545,Cc1ccc(Cn2c(CO)nc3ccccc32)cc1,C16H16N2O,252.31,2.5,38.1,1.0,2.0,3.0,19.0
+lb_00546,Cn1c(Nc2ccccc2C(F)(F)F)nc2ccccc21,C15H12F3N3,291.27,4.2,29.9,1.0,5.0,2.0,21.0
+lb_00547,CSc1nc2ccccc2n1Cc1ccc(C)cc1,C16H16N2S,268.4,4.2,43.1,0.0,2.0,3.0,19.0
+lb_00548,Cc1ccccc1Cn1c(CO)nc2ccccc21,C16H16N2O,252.31,2.5,38.1,1.0,2.0,3.0,19.0
+lb_00549,Fc1ccc(Cn2c(-c3ccc(F)cc3F)nc3ccccc32)c(F)c1,C20H12F4N2,356.3,5.1,17.8,0.0,5.0,3.0,26.0
+lb_00550,CC(C)(C)n1c(Cc2cccc(F)c2)nc2ccccc21,C18H19FN2,282.4,4.4,17.8,0.0,2.0,3.0,21.0
+lb_00551,CCC1CCC(n2c(C(F)(F)F)nc3ccccc32)CC1,C16H19F3N2,296.33,4.9,17.8,0.0,4.0,2.0,21.0
+lb_00552,Cc1ccccc1Cc1nc2ccccc2n1Cc1ccccc1F,C22H19FN2,330.4,5.5,17.8,0.0,2.0,4.0,25.0
+lb_00553,Fc1ccc(-c2nc3ccccc3n2CCCc2ccccc2)cc1,C22H19FN2,330.4,5.4,17.8,0.0,2.0,5.0,25.0
+lb_00554,Fc1ccccc1-c1nc2ccccc2n1CCCc1ccccc1,C22H19FN2,330.4,5.4,17.8,0.0,2.0,5.0,25.0
+lb_00555,CCC(C)Cn1c(-c2ccc(F)cc2)nc2ccccc21,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00556,CCC(C)Cn1c(-c2ccccc2F)nc2ccccc21,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00557,N#CCn1c(-c2ccc(F)c(F)c2)nc2ccccc21,C15H9F2N3,269.25,3.2,41.6,0.0,4.0,2.0,20.0
+lb_00558,Cc1ccc(C)c(Cn2c(CO)nc3ccccc32)c1,C17H18N2O,266.34,2.9,38.1,1.0,2.0,3.0,20.0
+lb_00559,CSc1nc2ccccc2n1Cc1cccc(F)c1,C15H13FN2S,272.3,4.0,43.1,0.0,3.0,3.0,19.0
+lb_00560,CCCCCc1nc2ccc(C(F)(F)F)cc2n1CC,C15H19F3N2,284.32,4.9,17.8,0.0,4.0,5.0,20.0
+lb_00561,Cn1c(NCc2ccc(F)c(C(F)(F)F)c2)nc2ccccc21,C16H13F4N3,323.29,4.2,29.9,1.0,6.0,3.0,23.0
+lb_00562,CCN(CC)CCCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C19H28F3N3,355.4,5.1,21.1,0.0,5.0,7.0,25.0
+lb_00563,CCN(CC)CCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C21H24F3N3,375.4,5.0,21.1,0.0,5.0,7.0,27.0
+lb_00564,CCn1c(/C(C#N)=C/c2ccccc2C(F)(F)F)nc2ccccc21,C19H14F3N3,341.3,4.4,41.6,0.0,5.0,3.0,25.0
+lb_00565,Cc1cccc(Cn2c([C@H](C)N)nc3cc(C(F)(F)F)ccc32)c1,C18H18F3N3,333.4,3.6,43.8,1.0,5.0,3.0,24.0
+lb_00566,N#Cc1cc(Cn2c(C(F)(F)F)nc3ccccc32)ccc1-c1ccccc1,C22H14F3N3,377.4,5.3,41.6,0.0,5.0,3.0,28.0
+lb_00567,CN(C)CCCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C20H22F3N3,361.4,4.6,21.1,0.0,5.0,6.0,26.0
+lb_00568,FC(F)(F)c1cccc(CN2CCCn3c(nc4ccccc43)C2)c1,C19H18F3N3,345.4,3.8,21.1,0.0,5.0,2.0,25.0
+lb_00569,Cn1c(-c2cccc(N3CCN(CC(F)(F)F)CC3)c2)nc2ccccc21,C20H21F3N4,374.4,4.1,24.3,0.0,6.0,3.0,27.0
+lb_00570,N#Cc1ccc(Cn2c(C(F)(F)F)nc3ccccc32)cc1-c1ccccc1,C22H14F3N3,377.4,5.3,41.6,0.0,5.0,3.0,28.0
+lb_00571,Cc1cccc(-c2nc3ccccc3n2CCCN2CCC(F)(F)CC2)c1,C22H25F2N3,369.4,5.0,21.1,0.0,4.0,5.0,27.0
+lb_00572,CCn1c(C(C#N)=Cc2ccccc2C(F)(F)F)nc2ccccc21,C19H14F3N3,341.3,4.4,41.6,0.0,5.0,3.0,25.0
+lb_00573,Cn1c(C(C#N)=Cc2cccc(C(F)(F)F)c2)nc2ccccc21,C18H12F3N3,327.3,4.1,41.6,0.0,5.0,2.0,24.0
+lb_00574,Cn1c(/C(C#N)=C/c2cccc(C(F)(F)F)c2)nc2ccccc21,C18H12F3N3,327.3,4.1,41.6,0.0,5.0,2.0,24.0
+lb_00575,CC(c1ccccc1)N1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1,C22H24F3N3,387.4,5.0,21.1,0.0,5.0,4.0,28.0
+lb_00576,CCN(CC)CCCn1c(-c2ccc(C)cc2)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,5.4,21.1,0.0,5.0,7.0,28.0
+lb_00577,CNc1nc2ccccc2n2c(-c3cccc(C(F)(F)F)c3)cnc12,C18H13F3N4,342.3,5.0,42.2,1.0,6.0,2.0,25.0
+lb_00578,CCc1cccc(CC)c1N(COC)C(=O)Cn1c(C)nc2ccccc21,C22H27N3O2,365.5,4.6,47.4,0.0,3.0,7.0,27.0
+lb_00579,CCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21,C21H20FN5,361.4,4.0,69.6,1.0,5.0,5.0,27.0
+lb_00580,C[C@@H]1C[C@H](n2c(Cc3ccc(C(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1,C24H27F3N2,400.5,7.3,17.8,0.0,4.0,3.0,29.0
+lb_00581,CC1CC(n2c(Cc3ccc(C(F)(F)F)cc3)nc3ccccc32)CC(C)(C)C1,C24H27F3N2,400.5,7.3,17.8,0.0,4.0,3.0,29.0
+lb_00582,CCN(CC)CCCn1c(-c2ccc([C@@H](NC)C(F)(F)F)cc2)nc2ccccc21,C23H29F3N4,418.5,4.7,33.1,1.0,6.0,9.0,30.0
+lb_00583,CCN(CC)CCCn1c(-c2ccc(C(NC)C(F)(F)F)cc2)nc2ccccc21,C23H29F3N4,418.5,4.7,33.1,1.0,6.0,9.0,30.0
+lb_00584,C=Cc1ccc2c(c1)nc(C)n2Cc1ccccc1CC(C)(F)F.CCc1ccc(C)cc1,C29H32F2N2,446.6,,17.8,0.0,3.0,6.0,33.0
+lb_00585,CCN(CC)CCCn1c(Cn2nnc3ccccc32)nc2cc(C(F)(F)F)ccc21,C22H25F3N6,430.5,4.2,51.8,0.0,7.0,8.0,31.0
+lb_00586,Cn1c(CN2CCC(CCCc3cc(F)cc(C(F)(F)F)c3)CC2)nc2ccccc21,C24H27F4N3,433.5,6.1,21.1,0.0,6.0,6.0,31.0
+lb_00587,Cc1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1,C22H20N2,312.4,5.4,17.8,0.0,1.0,4.0,24.0
+lb_00588,Cn1c(/C(C#N)=C/c2ccc(C(F)(F)F)cc2)nc2ccccc21,C18H12F3N3,327.3,4.1,41.6,0.0,5.0,2.0,24.0
+lb_00589,Cc1cccc(Cn2c([C@H](C)N)nc3ccccc32)c1,C17H19N3,265.35,2.7,43.8,1.0,2.0,3.0,20.0
+lb_00590,CCc1nc2ccccc2n1CCc1ccccc1,C17H18N2,250.34,4.2,17.8,0.0,1.0,4.0,19.0
+lb_00591,Cc1cccc(Cn2c(CC(C)C)nc3ccccc32)c1,C19H22N2,278.4,5.0,17.8,0.0,1.0,4.0,21.0
+lb_00592,CCn1c(CCc2ccccc2)nc2ccccc21,C17H18N2,250.34,4.0,17.8,0.0,1.0,4.0,19.0
+lb_00593,C=CCn1c(-c2ccccc2)nc2ccccc21,C16H14N2,234.29,3.8,17.8,0.0,1.0,3.0,18.0
+lb_00594,CC(C)c1nc2ccccc2n1Cc1ccccc1,C17H18N2,250.34,4.2,17.8,0.0,1.0,3.0,19.0
+lb_00595,CC(C)c1nc2ccccc2n1Cc1ccc(F)cc1,C17H17FN2,268.33,4.3,17.8,0.0,2.0,3.0,20.0
+lb_00596,CC(C)c1nc2ccccc2n1Cc1ccccc1F,C17H17FN2,268.33,4.3,17.8,0.0,2.0,3.0,20.0
+lb_00597,C=CCn1c(-c2ccc(F)cc2)nc2ccccc21,C16H13FN2,252.29,3.9,17.8,0.0,2.0,3.0,19.0
+lb_00598,CN(C)c1nc2ccccc2n1Cc1ccc(F)cc1,C16H16FN3,269.32,3.6,21.1,0.0,3.0,3.0,20.0
+lb_00599,CC(C)n1c(-c2ccc(N(C)C)c(C(F)(F)F)c2)nc2ccccc21,C19H20F3N3,347.4,4.8,21.1,0.0,5.0,3.0,25.0
+lb_00600,Cc1nc2ccccc2n1CCCCC1CC(c2ccc(F)cc2)=CCN1,C23H26FN3,363.5,4.4,29.9,1.0,3.0,6.0,27.0
+lb_00601,COCn1c(C(F)(F)F)nc2ccc(-c3ccccc3)cc21,C16H13F3N2O,306.28,3.9,27.1,0.0,5.0,3.0,22.0
+lb_00602,COCn1c(C(F)(F)F)nc2cc(-c3ccccc3)ccc21,C16H13F3N2O,306.28,3.9,27.1,0.0,5.0,3.0,22.0
+lb_00603,FC(F)c1nc2ccccc2n1Cc1ccccc1,C15H12F2N2,258.27,3.7,17.8,0.0,3.0,3.0,19.0
+lb_00604,Cc1nc2cc(C(C)(C)C)c(C(F)(F)F)cc2n1C,C14H17F3N2,270.29,4.4,17.8,0.0,4.0,1.0,19.0
+lb_00605,CC(c1nc2ccccc2n1C)N1CCN(c2cccc(C(F)(F)F)c2)CC1,C21H23F3N4,388.4,4.2,24.3,0.0,6.0,3.0,28.0
+lb_00606,Cn1cnc2ccccc21.Fc1cc(CN2CCCCC2)cc(C(F)(F)F)c1,C21H23F4N3,393.4,,21.1,0.0,6.0,2.0,28.0
+lb_00607,CN1CCN(Cc2cc(F)cc(C(F)(F)F)c2)CC1.Cn1cnc2ccccc21,C21H24F4N4,408.4,,24.3,0.0,7.0,2.0,29.0
+lb_00608,Cn1c(C(C#N)=Cc2ccc(C(F)(F)F)cc2)nc2ccccc21,C18H12F3N3,327.3,4.1,41.6,0.0,5.0,2.0,24.0
+lb_00609,Fc1cccc(F)c1-c1nc2ccccc2n1Cc1c(F)c(F)c(F)c(F)c1F,C20H9F7N2,410.3,5.4,17.8,0.0,8.0,3.0,29.0
+lb_00610,C=CCn1c(-c2ccccc2F)nc2ccccc21,C16H13FN2,252.29,3.9,17.8,0.0,2.0,3.0,19.0
+lb_00611,FC(F)(F)c1nc2ccccc2n1CC1CCN(Cc2ccccc2)CC1,C21H22F3N3,373.4,4.6,21.1,0.0,5.0,4.0,27.0
+lb_00612,Fc1cc(F)cc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,C21H20F5N3,409.4,4.8,21.1,0.0,7.0,4.0,29.0
+lb_00613,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CCCN(C)C,C22H26F3N3,389.5,5.3,21.1,0.0,5.0,7.0,28.0
+lb_00614,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CCCN(C)C)c(C)c1,C21H24F3N3,375.4,5.0,21.1,0.0,5.0,5.0,27.0
+lb_00615,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CCN(CC)CC,C23H28F3N3,403.5,5.7,21.1,0.0,5.0,8.0,29.0
+lb_00616,CCN(CC)CCn1c(-c2ccc(C)cc2C)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,5.4,21.1,0.0,5.0,6.0,28.0
+lb_00617,CCCCN(CCCC)CCCn1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C23H36F3N3,411.5,6.9,21.1,0.0,5.0,11.0,29.0
+lb_00618,CCCCN(CCCC)CCCn1c(-c2ccc(C)cc2)nc2cc(C(F)(F)F)ccc21,C26H34F3N3,445.6,7.2,21.1,0.0,5.0,11.0,32.0
+lb_00619,CCC(C)n1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C19H19F3N2,332.4,5.5,17.8,0.0,4.0,4.0,24.0
+lb_00620,CCC(C)n1c(-c2ccccc2C)nc2cc(C(F)(F)F)ccc21,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00621,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1C,C18H17F3N2,318.3,5.0,17.8,0.0,4.0,3.0,23.0
+lb_00622,Cc1ccccc1-c1nc2cc(C(F)(F)F)ccc2n1C(C)C,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,2.0,23.0
+lb_00623,CCC(C)c1nc2cc(C(F)(F)F)ccc2n1CC(C)C,C16H21F3N2,298.35,5.1,17.8,0.0,4.0,4.0,21.0
+lb_00624,CC(C)Cn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C23H21F3N2,382.4,6.8,17.8,0.0,4.0,4.0,28.0
+lb_00625,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2CC(C)C)c(C)c1,C20H21F3N2,346.4,6.0,17.8,0.0,4.0,3.0,25.0
+lb_00626,FC(F)(F)c1ccc2c(c1)nc(C1CCCCC1)n2Cc1ccccc1,C21H21F3N2,358.4,6.1,17.8,0.0,4.0,3.0,26.0
+lb_00627,FC(F)(F)c1nc2ccccc2n1C(c1ccccc1)c1ccccc1,C21H15F3N2,352.4,5.6,17.8,0.0,4.0,3.0,26.0
+lb_00628,Cc1nc2ccccc2n1C(c1cccc(F)c1)C(C)N,C17H18FN3,283.34,3.1,43.8,1.0,3.0,3.0,21.0
+lb_00629,Cc1nc2ccc(-c3cc(N)nc(N)c3)nc2n1CC(F)(F)F,C14H13F3N6,322.29,2.0,95.6,2.0,8.0,2.0,23.0
+lb_00630,Fc1ccc(Cn2c(Cl)nc3ccccc32)cc1,C14H10ClFN2,260.69,4.1,17.8,0.0,2.0,2.0,18.0
+lb_00631,COCc1nc2ccccc2n1Cc1cccc(C)c1,C17H18N2O,266.34,3.1,27.1,0.0,2.0,4.0,20.0
+lb_00632,O=C(C1CC1)N1CCN(Cc2nc3ccccc3n2Cc2cccc(C(F)(F)F)c2)CC1,C24H25F3N4O,442.5,3.5,41.4,0.0,6.0,5.0,32.0
+lb_00633,Cc1cccc(Cn2c(C(C)O)nc3ccccc32)c1,C17H18N2O,266.34,2.9,38.1,1.0,2.0,3.0,20.0
+lb_00634,CC(C)Cn1c(-c2ccccc2Cl)nc2ccccc21,C17H17ClN2,284.8,5.0,17.8,0.0,1.0,3.0,20.0
+lb_00635,FC(F)(F)c1cc(-c2ccccc2)n2c(n1)nc1ccccc12,C17H10F3N3,313.28,5.1,30.2,0.0,5.0,1.0,23.0
+lb_00636,CCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21,C23H18N2,322.4,5.4,17.8,0.0,1.0,4.0,25.0
+lb_00637,CCCCn1c(-c2ccc(C#Cc3ccccc3)cc2)nc2ccccc21,C25H22N2,350.5,6.3,17.8,0.0,1.0,6.0,27.0
+lb_00638,CSc1nc2ccccc2n1Cc1ccccc1F,C15H13FN2S,272.3,4.0,43.1,0.0,3.0,3.0,19.0
+lb_00639,C=CCn1c(C(C)C)nc2ccccc21,C13H16N2,200.28,3.3,17.8,0.0,1.0,3.0,15.0
+lb_00640,Cn1c(-c2cccc(-c3nc4ccccc4n3C)c2)nc2ccccc21,C22H18N4,338.4,4.3,35.6,0.0,2.0,2.0,26.0
+lb_00641,FC(F)(F)c1cccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccccc3)CC2)c1,C28H29F3N4,478.6,6.8,33.1,1.0,6.0,7.0,35.0
+lb_00642,COCCn1c(-c2ccc(C(C)C)cc2)nc2ccccc21,C19H22N2O,294.4,4.0,27.1,0.0,2.0,5.0,22.0
+lb_00643,CCCCn1c(CCC)nc2ccccc21,C14H20N2,216.32,3.8,17.8,0.0,1.0,5.0,16.0
+lb_00644,Nc1nc2ccccc2n1Cc1cccc(F)c1,C14H12FN3,241.26,2.8,43.8,1.0,3.0,2.0,18.0
+lb_00645,Cn1c(CCc2ccc(NC(=O)Nc3cccc(C(F)(F)F)c3)cc2)nc2ccccc21,C24H21F3N4O,438.4,5.1,59.0,2.0,5.0,5.0,32.0
+lb_00646,CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccccc2C(F)(F)F)cc1,C27H27F3N2,436.5,7.8,17.8,0.0,4.0,6.0,32.0
+lb_00647,Cc1cccc(Cn2c([C@@H](N)C(C)C)nc3cc(C(F)(F)F)ccc32)c1,C20H22F3N3,361.4,4.5,43.8,1.0,5.0,4.0,26.0
+lb_00648,CC(C)c1ccc(N2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1,C23H26F3N3,401.5,6.0,21.1,0.0,5.0,4.0,29.0
+lb_00649,CCc1nc2ccccc2n1C1N=CC=CN1c1ccc(C(F)(F)F)cc1,C20H17F3N4,370.4,4.6,33.4,0.0,6.0,3.0,27.0
+lb_00650,CC(C)(C)c1ccc(CN2CCC(n3c(C(F)(F)F)nc4ccccc43)CC2)cc1.Cl,C24H29ClF3N3,452.0,,21.1,1.0,5.0,4.0,31.0
+lb_00651,CCN(CC)CCCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,5.3,21.1,0.0,5.0,8.0,28.0
+lb_00652,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1CCCN(CC)CC,C24H30F3N3,417.5,6.0,21.1,0.0,5.0,9.0,30.0
+lb_00653,CCCCCCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21,C25H28FN5,417.5,6.2,69.6,1.0,5.0,9.0,31.0
+lb_00654,CCCCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21,C23H24FN5,389.5,5.1,69.6,1.0,5.0,7.0,29.0
+lb_00655,CCCCCCCn1c(-c2cc(-c3ccc(F)cc3)nc(N)n2)nc2ccccc21,C24H26FN5,403.5,5.6,69.6,1.0,5.0,8.0,30.0
+lb_00656,FC(F)(F)c1ccc2c(c1)nc(N1CCc3ccccc3C1)n2Cc1ccccc1,C24H20F3N3,407.4,5.9,21.1,0.0,5.0,3.0,30.0
+lb_00657,NC1=NC(c2cccc(C(F)(F)F)c2)n2c(nc3ccccc32)N1,C16H12F3N5,331.29,2.8,68.2,2.0,5.0,1.0,24.0
+lb_00658,CCCn1c(NCc2ccc(C(C)(C)C)cc2)nc2cc(C(F)(F)F)ccc21,C22H26F3N3,389.5,6.6,29.9,1.0,5.0,6.0,28.0
+lb_00659,CC(C)c1ccc(-c2nc3ccccc3n2Cc2cccc(F)c2)cc1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,4.0,26.0
+lb_00660,CCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21,C22H23N5,357.5,4.3,69.6,1.0,4.0,5.0,27.0
+lb_00661,C[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00662,Cc1ccccc1Cc1nc2ccccc2n1Cc1ccc(F)cc1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,4.0,25.0
+lb_00663,CCc1nc2cc(C(F)(F)F)ccc2n1CCN(CC)CC,C16H22F3N3,313.36,3.9,21.1,0.0,5.0,6.0,22.0
+lb_00664,CCn1c(C2CCCCC2)nc2cc(C(F)(F)F)ccc21,C16H19F3N2,296.33,4.8,17.8,0.0,4.0,2.0,21.0
+lb_00665,CC(C)n1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C18H17F3N2,318.3,5.0,17.8,0.0,4.0,3.0,23.0
+lb_00666,CCn1c(C(C)(N)c2ccccc2)nc2cc(F)ccc21,C17H18FN3,283.34,2.6,43.8,1.0,3.0,3.0,21.0
+lb_00667,CCn1c(C(C)(N)c2ccccc2)nc2ccc(F)cc21,C17H18FN3,283.34,2.6,43.8,1.0,3.0,3.0,21.0
+lb_00668,CCc1nc2ccccc2n1Cc1ccc(N)cc1F,C16H16FN3,269.32,3.3,43.8,1.0,3.0,3.0,20.0
+lb_00669,Cc1ccc(C)c(Cn2c(C(C)O)nc3ccccc32)c1,C18H20N2O,280.4,3.3,38.1,1.0,2.0,3.0,21.0
+lb_00670,CN(CCCn1c(N)nc2cc(C(F)(F)F)ccc21)CCCn1c(N)nc2cc(C(F)(F)F)ccc21,C23H25F6N7,513.5,4.3,90.9,2.0,11.0,8.0,36.0
+lb_00671,Cc1ccc(Cn2c(-c3cccc(N)c3)nc3ccccc32)cc1,C21H19N3,313.4,4.4,43.8,1.0,2.0,3.0,24.0
+lb_00672,Cc1cc(C)c(C)c(Cn2c(CCCO)nc3ccccc32)c1C,C21H26N2O,322.4,4.5,38.1,1.0,2.0,5.0,24.0
+lb_00673,Cc1ccccc1Cn1c(Cc2ccccc2)nc2ccccc21,C22H20N2,312.4,5.4,17.8,0.0,1.0,4.0,24.0
+lb_00674,CCCc1nc2ccccc2n1Cc1ccc(F)cc1,C17H17FN2,268.33,4.3,17.8,0.0,2.0,4.0,20.0
+lb_00675,CCn1c(/C=C/c2ccc(F)cc2)nc2ccccc21,C17H15FN2,266.31,4.1,17.8,0.0,2.0,3.0,20.0
+lb_00676,CCCc1nc2ccccc2n1Cc1ccccc1F,C17H17FN2,268.33,4.3,17.8,0.0,2.0,4.0,20.0
+lb_00677,Fc1ccc(Cc2nc3ccccc3n2Cc2ccc(F)c(F)c2)cc1F,C21H14F4N2,370.3,5.4,17.8,0.0,5.0,4.0,27.0
+lb_00678,CC(C)(C)Cc1nc2cc(F)ccc2n1CC(F)(F)F,C14H16F4N2,288.28,4.6,17.8,0.0,5.0,3.0,20.0
+lb_00679,FC(F)(F)c1ccc(-c2ccc(Cn3cnc4ccccc43)cc2)cc1,C21H15F3N2,352.4,5.5,17.8,0.0,4.0,3.0,26.0
+lb_00680,CC(C)(C)c1ccc2c(c1)nc(C(F)(F)F)n2-c1ccccc1,C18H17F3N2,318.3,5.7,17.8,0.0,4.0,2.0,23.0
+lb_00681,CC(C)c1ccc(Cn2c(-c3ccc(C(C)C)cc3)nc3ccccc32)cc1,C26H28N2,368.5,6.9,17.8,0.0,1.0,5.0,28.0
+lb_00682,CCn1c(C=Cc2ccc(F)cc2)nc2ccccc21,C17H15FN2,266.31,4.1,17.8,0.0,2.0,3.0,20.0
+lb_00683,Fc1ccc(-c2nc3ccccc3n2Cc2ccccc2F)cc1,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00684,Fc1ccc(Cn2c(-c3ccccc3F)nc3ccccc32)cc1,C20H14F2N2,320.3,4.9,17.8,0.0,3.0,3.0,24.0
+lb_00685,Cc1cccc(-c2nc3cc(C(F)(F)F)ccc3n2C)c1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,1.0,21.0
+lb_00686,Cc1nc2ccccc2n1C(c1ccc(F)cc1)C(C)N,C17H18FN3,283.34,3.1,43.8,1.0,3.0,3.0,21.0
+lb_00687,Cc1nc2ccccc2n1C(c1ccccc1F)C(C)N,C17H18FN3,283.34,3.1,43.8,1.0,3.0,3.0,21.0
+lb_00688,CCCn1c(Nc2ccccc2C)nc2ccccc21,C17H19N3,265.35,4.5,29.9,1.0,2.0,4.0,20.0
+lb_00689,CN1CCN(c2nc3ccccc3n2CCc2ccccc2)CC1,C20H24N4,320.4,3.6,24.3,0.0,3.0,4.0,24.0
+lb_00690,COCc1nc2ccccc2n1Cc1ccccc1C,C17H18N2O,266.34,3.1,27.1,0.0,2.0,4.0,20.0
+lb_00691,Cc1ccccc1Cn1c(C(C)O)nc2ccccc21,C17H18N2O,266.34,2.9,38.1,1.0,2.0,3.0,20.0
+lb_00692,Cn1cccc1-c1nc2ccccc2n1Cc1ccccc1,C19H17N3,287.4,3.5,22.8,0.0,1.0,3.0,22.0
+lb_00693,CN(C)c1ccc(Cn2c(-c3ccc(N(C)C)cc3)nc3ccccc32)cc1,C24H26N4,370.5,4.9,24.3,0.0,3.0,5.0,28.0
+lb_00694,CCn1c(CCc2ccccc2)nc2ccccc21.Cl,C17H19ClN2,286.8,,17.8,1.0,1.0,4.0,20.0
+lb_00695,CCn1c(/C=C/c2ccccc2)nc2ccccc21,C17H16N2,248.32,4.0,17.8,0.0,1.0,3.0,19.0
+lb_00696,CCCc1nc2ccccc2n1CCc1ccccc1,C18H20N2,264.4,4.5,17.8,0.0,1.0,5.0,20.0
+lb_00697,CCc1nc2ccccc2n1CCc1ccccc1.Cl,C17H19ClN2,286.8,,17.8,1.0,1.0,4.0,20.0
+lb_00698,CCCc1nc2ccccc2n1Cc1ccccc1,C17H18N2,250.34,4.2,17.8,0.0,1.0,4.0,19.0
+lb_00699,CC(C)c1nc2ccccc2n1CCc1ccccc1,C18H20N2,264.4,4.5,17.8,0.0,1.0,4.0,20.0
+lb_00700,Cn1c(-c2cccc(F)c2)nc2ccccc21,C14H11FN2,226.25,3.2,17.8,0.0,2.0,1.0,17.0
+lb_00701,CCCn1c(Cc2ccccc2)nc2ccccc21,C17H18N2,250.34,4.2,17.8,0.0,1.0,4.0,19.0
+lb_00702,Nc1nc2ccccc2n1Cc1ccc(F)cc1,C14H12FN3,241.26,2.6,43.8,1.0,3.0,2.0,18.0
+lb_00703,CCc1nc2ccccc2n1CCC(C)C,C14H20N2,216.32,3.9,17.8,0.0,1.0,4.0,16.0
+lb_00704,Nc1nc2ccccc2n1Cc1ccccc1F,C14H12FN3,241.26,2.8,43.8,1.0,3.0,2.0,18.0
+lb_00705,CCn1c(NCc2ccccc2)nc2ccccc21,C16H17N3,251.33,3.6,29.9,1.0,2.0,4.0,19.0
+lb_00706,CCC(C)Cn1c(C(C)C)nc2ccccc21,C15H22N2,230.35,4.2,17.8,0.0,1.0,4.0,17.0
+lb_00707,Nc1nc2ccccc2n1Cc1ccccc1,C14H13N3,223.27,2.5,43.8,1.0,2.0,2.0,17.0
+lb_00708,CC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1,C28H34F3N3,469.6,7.6,21.1,0.0,5.0,3.0,34.0
+lb_00709,CN1CCN(c2cc(-c3ccc(C(F)(F)F)cc3)c(C#N)c3nc4ccccc4n23)CC1,C24H20F3N5,435.4,5.7,47.6,0.0,7.0,2.0,32.0
+lb_00710,FC(F)(F)c1nc2ccccc2n1CC1CCN(c2ccc(C3CCCCC3)cc2)CC1,C26H30F3N3,441.5,7.4,21.1,0.0,5.0,4.0,32.0
+lb_00711,CCc1nc2ccccc2n1C1N=CC(F)=CN1c1ccc(C(F)(F)F)cc1,C20H16F4N4,388.4,4.9,33.4,0.0,7.0,3.0,28.0
+lb_00712,Cc1nc2cc(C(F)(F)F)ccc2n1C1CCN(Cc2ccc(C(C)(C)C)cc2)CC1.Cl,C25H31ClF3N3,466.0,,21.1,1.0,5.0,4.0,32.0
+lb_00713,Fc1cccc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,C21H21F4N3,391.4,4.7,21.1,0.0,6.0,4.0,28.0
+lb_00714,Fc1ccc(F)c(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)c1,C21H20F5N3,409.4,4.8,21.1,0.0,7.0,4.0,29.0
+lb_00715,Fc1ccc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1F,C21H20F5N3,409.4,4.8,21.1,0.0,7.0,4.0,29.0
+lb_00716,CCN(CC)CCCn1c(-c2ccc(C)cc2C)nc2cc(C(F)(F)F)ccc21,C23H28F3N3,403.5,5.8,21.1,0.0,5.0,7.0,29.0
+lb_00717,CCCCN(CCCC)CCCn1c(Cc2ccccc2)nc2cc(C(F)(F)F)ccc21,C26H34F3N3,445.6,7.1,21.1,0.0,5.0,12.0,32.0
+lb_00718,CCCCN(CCCC)CCCn1c(C(CC)c2ccccc2)nc2cc(C(F)(F)F)ccc21,C28H38F3N3,473.6,7.8,21.1,0.0,5.0,13.0,34.0
+lb_00719,CC(c1nc2ccccc2n1C(F)F)N1CCN(c2cccc(C(F)(F)F)c2)CC1,C21H21F5N4,424.4,5.0,24.3,0.0,8.0,4.0,30.0
+lb_00720,Cn1c(CN2CCC(c3ccccc3C(F)(F)F)CC2)nc2ccccc21,C21H22F3N3,373.4,4.4,21.1,0.0,5.0,3.0,27.0
+lb_00721,CC(C)Cc1ccc(C(C)c2nc3ccccc3n2Cc2ccc(C(C)(C)C)cc2)cc1,C30H36N2,424.6,8.6,17.8,0.0,1.0,7.0,32.0
+lb_00722,Cc1nc2cc(F)ccc2n1CCCN1CCN(Cc2ccccc2)CC1,C22H27FN4,366.5,3.6,24.3,0.0,4.0,6.0,27.0
+lb_00723,FC(F)(F)c1nc2ccccc2n1CC1CCCN1Cc1ccccc1,C20H20F3N3,359.4,4.4,21.1,0.0,5.0,4.0,26.0
+lb_00724,FC(F)(F)c1nc2ccccc2n1CC1CCN(Cc2ccccc2)C1,C20H20F3N3,359.4,4.2,21.1,0.0,5.0,4.0,26.0
+lb_00725,Cc1cccc(Cn2c([C@@H](N)C(C)C)nc3ccccc32)c1,C19H23N3,293.4,3.7,43.8,1.0,2.0,4.0,22.0
+lb_00726,Cc1ccc2c(c1)nc(-c1ccc(F)cc1)n2CCc1ccccc1,C22H19FN2,330.4,5.5,17.8,0.0,2.0,4.0,25.0
+lb_00727,CC1(CC(F)(F)F)Cn2c(nc3ccccc32)-c2ccccc21,C18H15F3N2,316.3,4.9,17.8,0.0,4.0,1.0,23.0
+lb_00728,CC(C)c1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,4.0,26.0
+lb_00729,CC(C)c1ccc(Cn2c(-c3ccccc3F)nc3ccccc32)cc1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,4.0,26.0
+lb_00730,CC(C)c1ccc(-c2nc3ccccc3n2Cc2ccc(F)cc2)cc1,C23H21FN2,344.4,5.9,17.8,0.0,2.0,4.0,26.0
+lb_00731,Cc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1,C20H23N3,305.4,3.8,21.1,0.0,2.0,4.0,23.0
+lb_00732,CC(Cl)c1nc2ccccc2n1CCc1cccc(F)c1,C17H16ClFN2,302.8,4.3,17.8,0.0,2.0,4.0,21.0
+lb_00733,Cn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C20H15F3N2,340.3,5.5,17.8,0.0,4.0,2.0,25.0
+lb_00734,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1C(C)C,C20H21F3N2,346.4,5.7,17.8,0.0,4.0,4.0,25.0
+lb_00735,CCn1c(CNCc2cccc(F)c2)nc2ccccc21,C17H18FN3,283.34,2.7,29.9,1.0,3.0,5.0,21.0
+lb_00736,CCc1nc2ccccc2n1Cc1ccc(F)cc1CN,C17H18FN3,283.34,2.8,43.8,1.0,3.0,4.0,21.0
+lb_00737,CCc1nc2ccccc2n1Cc1cc(F)ccc1CN,C17H18FN3,283.34,2.8,43.8,1.0,3.0,4.0,21.0
+lb_00738,CN(Cc1nc2cc(C(F)(F)F)ccc2n1C)c1ccccc1,C17H16F3N3,319.32,4.0,21.1,0.0,5.0,3.0,23.0
+lb_00739,CC(C)Cn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,C19H23N3,293.4,4.5,21.1,0.0,2.0,4.0,22.0
+lb_00740,CC(C)Cc1nc2ccccc2n1Cc1ccc(F)cc1,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00741,CC(C)Cc1nc2ccccc2n1Cc1ccccc1F,C18H19FN2,282.4,4.8,17.8,0.0,2.0,4.0,21.0
+lb_00742,FC(F)(F)c1cccc(-c2cccc(-n3cnc4ccccc43)c2)c1,C20H13F3N2,338.3,5.6,17.8,0.0,4.0,2.0,25.0
+lb_00743,CCCCn1c(C(=S)c2ccccc2)nc2ccccc21,C18H18N2S,294.4,4.9,49.9,0.0,2.0,5.0,21.0
+lb_00744,Fc1cccc(F)c1-c1nc2ccccc2n1CC1C=CC=C1,C19H14F2N2,308.3,4.7,17.8,0.0,3.0,3.0,23.0
+lb_00745,CCN(CC)c1nc2ccccc2n1Cc1ccc(F)cc1,C18H20FN3,297.4,4.3,21.1,0.0,3.0,5.0,22.0
+lb_00746,Cc1nc2ccccc2n1C(C)C(N)c1ccc(F)cc1,C17H18FN3,283.34,2.9,43.8,1.0,3.0,3.0,21.0
+lb_00747,CCn1c(C(N)c2ccc(F)cc2)nc2ccccc21,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00748,CCn1c(C(N)c2ccccc2F)nc2ccccc21,C16H16FN3,269.32,2.4,43.8,1.0,3.0,3.0,20.0
+lb_00749,CCSc1nc2ccccc2n1Cc1ccccc1F,C16H15FN2S,286.4,4.3,43.1,0.0,3.0,4.0,20.0
+lb_00750,CC(O)c1nc2ccccc2n1Cc1ccc(F)cc1,C16H15FN2O,270.30,2.7,38.1,1.0,3.0,3.0,20.0
+lb_00751,CN(C)c1ccc(-c2nc3ccccc3n2Cc2ccccc2)cc1,C22H21N3,327.4,4.8,21.1,0.0,2.0,4.0,25.0
+lb_00752,C=C(C)Cn1c(-c2ccc(N)cc2)nc2ccccc21,C17H17N3,263.34,3.8,43.8,1.0,2.0,3.0,20.0
+lb_00753,COCc1nc2ccccc2n1Cc1ccc(F)cc1,C16H15FN2O,270.30,2.8,27.1,0.0,3.0,4.0,20.0
+lb_00754,CC(O)c1nc2ccccc2n1Cc1ccccc1F,C16H15FN2O,270.30,2.7,38.1,1.0,3.0,3.0,20.0
+lb_00755,CC(C)Cn1c(Cc2ccccc2)nc2ccccc21,C18H20N2,264.4,4.7,17.8,0.0,1.0,4.0,20.0
+lb_00756,CC(C)Cc1nc2ccccc2n1Cc1ccccc1,C18H20N2,264.4,4.7,17.8,0.0,1.0,4.0,20.0
+lb_00757,CC(C)c1ccc(Cn2c(Cl)nc3ccccc32)cc1,C17H17ClN2,284.8,5.1,17.8,0.0,1.0,3.0,20.0
+lb_00758,Cc1cc2nc(C)n(Cc3ccc(F)cc3)c2cc1C,C17H17FN2,268.33,4.3,17.8,0.0,2.0,2.0,20.0
+lb_00759,Cn1c(-c2ccc(F)cc2F)nc2ccccc21,C14H10F2N2,244.24,3.3,17.8,0.0,3.0,1.0,18.0
+lb_00760,Fc1cccc(F)c1Cc1nc2ccccc2n1Cc1c(F)cccc1F,C21H14F4N2,370.3,5.4,17.8,0.0,5.0,4.0,27.0
+lb_00761,FC(F)=C(F)c1nc2ccccc2n1Cc1ccccc1,C16H11F3N2,288.27,3.8,17.8,0.0,4.0,3.0,21.0
+lb_00762,CCCn1c(CCc2ccccc2)nc2ccccc21,C18H20N2,264.4,4.5,17.8,0.0,1.0,5.0,20.0
+lb_00763,CC(O)c1nc2ccccc2n1Cc1ccccc1,C16H16N2O,252.31,2.6,38.1,1.0,2.0,3.0,19.0
+lb_00764,CC(=O)c1nc2ccccc2n1Cc1ccccc1,C16H14N2O,250.29,3.1,34.9,0.0,2.0,3.0,19.0
+lb_00765,C=CCn1c(CCC)nc2ccccc21,C13H16N2,200.28,3.4,17.8,0.0,1.0,4.0,15.0
+lb_00766,COCc1nc2ccccc2n1Cc1ccccc1,C16H16N2O,252.31,2.7,27.1,0.0,2.0,4.0,19.0
+lb_00767,FC(F)(F)c1cc(-c2cn3ccccc3n2)cc(C(F)(F)F)c1,C15H8F6N2,330.23,5.2,17.3,0.0,7.0,1.0,23.0
+lb_00768,CCCCCCCn1c(CCCCCC)nc2ccccc21,C20H32N2,300.5,7.1,17.8,0.0,1.0,11.0,22.0
+lb_00769,c1ccc(Cc2nc3ccccc3n2Cc2ccccc2)cc1,C21H18N2,298.4,5.0,17.8,0.0,1.0,4.0,23.0
+lb_00770,Cn1c(-c2ccc(F)cc2)nc2ccccc21,C14H11FN2,226.25,3.2,17.8,0.0,2.0,1.0,17.0
+lb_00771,Cn1c(-c2ccccc2F)nc2ccccc21,C14H11FN2,226.25,3.2,17.8,0.0,2.0,1.0,17.0
+lb_00772,Cn1c(-c2c(F)cccc2F)nc2ccccc21,C14H10F2N2,244.24,3.3,17.8,0.0,3.0,1.0,18.0
+lb_00773,Cc1cccc(-c2nc3ccccc3n2C)c1,C15H14N2,222.28,3.5,17.8,0.0,1.0,1.0,17.0
+lb_00774,ClCc1nc2ccccc2n1Cc1ccccc1,C15H13ClN2,256.73,3.5,17.8,0.0,1.0,3.0,18.0
+lb_00775,Nc1nc2ccccc2n1CCc1ccccc1,C15H15N3,237.30,2.8,43.8,1.0,2.0,3.0,18.0
+lb_00776,Cn1c(-c2ccccc2)nc2ccccc21,C14H12N2,208.26,3.1,17.8,0.0,1.0,1.0,16.0
+lb_00777,Cc1nc2cc3ccccc3cc2n1C,C13H12N2,196.25,2.7,17.8,0.0,1.0,0.0,15.0
+lb_00778,CC1(N2CCC(n3c(-c4cccc(C(F)(F)F)c4)nc4ccccc43)CC2)CCCCCCC1.Cl.Cl,C28H36Cl2F3N3,542.5,,21.1,2.0,5.0,3.0,36.0
+lb_00779,Cc1cccc(Cn2c([C@@H](N)CC(C)C)nc3cc(C(F)(F)F)ccc32)c1,C21H24F3N3,375.4,4.9,43.8,1.0,5.0,5.0,27.0
+lb_00780,CCC[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(C)c1,C20H22F3N3,361.4,4.5,43.8,1.0,5.0,5.0,26.0
+lb_00781,Cn1cnc2ccccc21.Fc1cc(CN2CCC(F)(F)CC2)cc(C(F)(F)F)c1,C21H21F6N3,429.4,,21.1,0.0,8.0,2.0,30.0
+lb_00782,CN(C)CCCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C24H24F3N3,411.5,5.9,21.1,0.0,5.0,6.0,30.0
+lb_00783,CCN(CC)CCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C25H26F3N3,425.5,6.2,21.1,0.0,5.0,7.0,31.0
+lb_00784,CCCCN(CCCC)CCCn1c(-c2ccc(C)cc2C)nc2cc(C(F)(F)F)ccc21,C27H36F3N3,459.6,7.5,21.1,0.0,5.0,11.0,33.0
+lb_00785,CCc1nc2ccc(C)cc2n1CCCCNc1cccc(C(F)(F)F)c1,C21H24F3N3,375.4,5.8,29.9,1.0,5.0,7.0,27.0
+lb_00786,FC(F)(F)c1cccc(-c2nc3ccccc3n2C(c2ccccc2)c2nc3ccccc3[nH]2)c1,C28H19F3N4,468.5,6.9,46.5,1.0,5.0,4.0,35.0
+lb_00787,CC(C)(C)c1nc2ccccc2n1Cc1cc(=O)[nH]c2c(F)c(F)ccc12,C21H19F2N3O,367.4,3.9,46.9,1.0,4.0,3.0,27.0
+lb_00788,Cn1c(NC(=S)N2CCN(c3cccc(C(F)(F)F)c3)CC2)nc2ccccc21,C20H20F3N5S,419.5,4.0,68.4,1.0,6.0,2.0,29.0
+lb_00789,FC(F)(F)c1nc2ccccc2n1Cc1ccc(-c2ccccc2)c(-c2nn[nH]n2)c1,C22H15F3N6,420.4,4.8,72.3,1.0,7.0,4.0,31.0
+lb_00790,Fc1ccc(CN2CCC(Cn3c(C(F)(F)F)nc4ccccc43)CC2)cc1,C21H21F4N3,391.4,4.7,21.1,0.0,6.0,4.0,28.0
+lb_00791,Fc1ccccc1CN1CCC(Cn2c(C(F)(F)F)nc3ccccc32)CC1,C21H21F4N3,391.4,4.7,21.1,0.0,6.0,4.0,28.0
+lb_00792,FC(F)(F)c1nc2ccccc2n1CC1CCCCN1Cc1ccccc1,C21H22F3N3,373.4,4.7,21.1,0.0,5.0,4.0,27.0
+lb_00793,CCN1CCC(N2CCC(n3c(C)nc4cc(C(F)(F)F)ccc43)CC2)CC1,C21H29F3N4,394.5,4.2,24.3,0.0,6.0,3.0,28.0
+lb_00794,C[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1,C17H15F4N3,337.31,3.3,43.8,1.0,6.0,3.0,24.0
+lb_00795,CCCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21,C25H29N5,399.5,5.9,69.6,1.0,4.0,8.0,30.0
+lb_00796,CCCCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21,C26H31N5,413.6,6.4,69.6,1.0,4.0,9.0,31.0
+lb_00797,CCCCCCn1c(-c2cc(-c3ccc(C)cc3)nc(N)n2)nc2ccccc21,C24H27N5,385.5,5.4,69.6,1.0,4.0,7.0,29.0
+lb_00798,Cc1cccc(Cn2c(CN3CCCCC3)nc3ccccc32)c1,C21H25N3,319.4,4.1,21.1,0.0,2.0,4.0,24.0
+lb_00799,Cc1cccc(Cn2c(CN3CCCC3)nc3ccccc32)c1.Cl.Cl,C20H25Cl2N3,378.3,,21.1,2.0,2.0,4.0,25.0
+lb_00800,Cc1ccc(Cn2c(/C=C/c3ccc(F)cc3)nc3ccccc32)cc1,C23H19FN2,342.4,5.8,17.8,0.0,2.0,4.0,26.0
+lb_00801,Cc1ccc(Cn2c(C=Cc3ccc(F)cc3)nc3ccccc32)cc1,C23H19FN2,342.4,5.8,17.8,0.0,2.0,4.0,26.0
+lb_00802,CN(C)CCn1c(Cc2cccc(F)c2)nc2ccccc21,C18H20FN3,297.4,3.5,21.1,0.0,3.0,5.0,22.0
+lb_00803,Cc1ccc(/C=C/c2nc3ccccc3n2Cc2ccccc2F)cc1,C23H19FN2,342.4,5.8,17.8,0.0,2.0,4.0,26.0
+lb_00804,CCc1nc2cc(C(F)(F)F)ccc2n1CCCN(CC)CC,C17H24F3N3,327.4,4.2,21.1,0.0,5.0,7.0,23.0
+lb_00805,CCN(CC)CCn1c(C(C)C)nc2cc(C(F)(F)F)ccc21,C17H24F3N3,327.4,4.2,21.1,0.0,5.0,6.0,23.0
+lb_00806,CCCc1nc2cc(C(F)(F)F)ccc2n1CCN(CC)CC,C17H24F3N3,327.4,4.2,21.1,0.0,5.0,7.0,23.0
+lb_00807,CCC(c1ccccc1)c1nc2cc(C(F)(F)F)ccc2n1C(C)CC,C21H23F3N2,360.4,6.2,17.8,0.0,4.0,5.0,26.0
+lb_00808,CCCn1c(C2CCCCC2)nc2cc(C(F)(F)F)ccc21,C17H21F3N2,310.36,5.4,17.8,0.0,4.0,3.0,22.0
+lb_00809,CCc1nc2ccccc2n1Cc1cc(CN)ccc1F,C17H18FN3,283.34,2.8,43.8,1.0,3.0,4.0,21.0
+lb_00810,CCc1nc2ccccc2n1Cc1ccc(CN)cc1F,C17H18FN3,283.34,2.8,43.8,1.0,3.0,4.0,21.0
+lb_00811,Cc1cccc(NCc2nc3ccccc3n2Cc2ccccc2)c1,C22H21N3,327.4,4.9,29.9,1.0,2.0,5.0,25.0
+lb_00812,FC(F)(F)c1cc(-c2nc3cccnc3n2C2CCCC2)cc(C(F)(F)F)c1,C19H15F6N3,399.3,5.3,30.7,0.0,8.0,2.0,28.0
+lb_00813,CCC(O)c1nc2ccccc2n1Cc1cc(C)ccc1C,C19H22N2O,294.4,3.8,38.1,1.0,2.0,4.0,22.0
+lb_00814,CC(C)[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1,C18H20FN3,297.4,3.4,43.8,1.0,3.0,4.0,22.0
+lb_00815,Cc1ccc(C)c(Cn2c(CCCO)nc3ccccc32)c1,C19H22N2O,294.4,3.7,38.1,1.0,2.0,5.0,22.0
+lb_00816,C=CCn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,C18H19N3,277.4,4.0,21.1,0.0,2.0,4.0,21.0
+lb_00817,C=C(Cn1cnc2ccccc21)c1ccc(C(F)(F)F)cc1,C17H13F3N2,302.29,5.0,17.8,0.0,4.0,3.0,22.0
+lb_00818,CCCCc1nc2ccccc2n1Cc1ccccc1F,C18H19FN2,282.4,4.9,17.8,0.0,2.0,5.0,21.0
+lb_00819,CCc1ccc(Cn2c(C(F)(F)F)nc3cc(C)ccc32)cc1,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,3.0,23.0
+lb_00820,Cc1n(Cc2ccccc2)c2cc(C(F)(F)F)ccc2[n+]1C,C17H16F3N2+,305.32,4.4,8.8,0.0,3.0,2.0,22.0
+lb_00821,CCCCc1nc2ccccc2n1Cc1ccc(F)cc1,C18H19FN2,282.4,4.9,17.8,0.0,2.0,5.0,21.0
+lb_00822,CCCn1c(C=Cc2ccc(F)cc2)nc2ccccc21,C18H17FN2,280.3,4.7,17.8,0.0,2.0,4.0,21.0
+lb_00823,CCCn1c(/C=C/c2ccc(F)cc2)nc2ccccc21,C18H17FN2,280.3,4.7,17.8,0.0,2.0,4.0,21.0
+lb_00824,CC(Cl)c1nc2ccccc2n1CCc1ccc(F)cc1,C17H16ClFN2,302.8,4.3,17.8,0.0,2.0,4.0,21.0
+lb_00825,CC(Cl)c1nc2ccccc2n1CCc1ccccc1F,C17H16ClFN2,302.8,4.3,17.8,0.0,2.0,4.0,21.0
+lb_00826,CCC(C)n1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C16H21F3N2,298.35,5.3,17.8,0.0,4.0,3.0,21.0
+lb_00827,CCn1c(CNCc2ccccc2F)nc2ccccc21,C17H18FN3,283.34,2.7,29.9,1.0,3.0,5.0,21.0
+lb_00828,CCn1c(CNCc2ccc(F)cc2)nc2ccccc21,C17H18FN3,283.34,2.7,29.9,1.0,3.0,5.0,21.0
+lb_00829,Cc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21,C20H23N3,305.4,3.8,21.1,0.0,2.0,4.0,23.0
+lb_00830,Cc1ccc(Cn2c(CCCO)nc3ccccc32)cc1,C18H20N2O,280.4,3.4,38.1,1.0,2.0,5.0,21.0
+lb_00831,CCc1nc2ccccc2n1CCCCNc1ccccc1,C19H23N3,293.4,4.6,29.9,1.0,2.0,7.0,22.0
+lb_00832,CCCn1c(NCc2ccccc2C)nc2ccccc21,C18H21N3,279.4,4.4,29.9,1.0,2.0,5.0,21.0
+lb_00833,Cc1ccccc1Cn1c(CCCO)nc2ccccc21,C18H20N2O,280.4,3.4,38.1,1.0,2.0,5.0,21.0
+lb_00834,Fc1ccc(Cn2c(-c3ccccn3)nc3ccccc32)cc1,C19H14FN3,303.3,3.8,30.7,0.0,3.0,3.0,23.0
+lb_00835,CCCn1c(/C=C/c2ccccc2)nc2ccccc21,C18H18N2,262.3,4.6,17.8,0.0,1.0,4.0,20.0
+lb_00836,CC(C)Cc1nc2ccccc2n1CCc1ccccc1,C19H22N2,278.4,5.0,17.8,0.0,1.0,5.0,21.0
+lb_00837,CCCCc1nc2ccccc2n1Cc1ccccc1,C18H20N2,264.4,4.8,17.8,0.0,1.0,5.0,20.0
+lb_00838,CCCCn1c(Cc2ccccc2)nc2ccccc21,C18H20N2,264.4,4.6,17.8,0.0,1.0,5.0,20.0
+lb_00839,CC(C)(C)c1ccc(-n2c(C(F)(F)F)nc3ccc(C(C)(C)C)cc32)cc1,C22H25F3N2,374.4,7.4,17.8,0.0,4.0,3.0,27.0
+lb_00840,Cn1c(-c2ccc(C(F)(F)F)cc2)nc2cc(F)c(F)cc21,C15H9F5N2,312.24,4.2,17.8,0.0,6.0,1.0,22.0
+lb_00841,FCCn1c(C#Cc2ccccc2)nc2ccccc21,C17H13FN2,264.30,3.8,17.8,0.0,2.0,4.0,20.0
+lb_00842,Cc1ccc(-c2nc3cc(C(F)(F)F)ccc3n2C)cc1,C16H13F3N2,290.28,4.3,17.8,0.0,4.0,1.0,21.0
+lb_00843,CC(C)n1c(C(C)(C)C)nc2cc(C(F)(F)F)ccc21,C15H19F3N2,284.32,4.7,17.8,0.0,4.0,2.0,20.0
+lb_00844,CC(=O)c1nc2ccccc2n1CCc1ccccc1,C17H16N2O,264.32,3.3,34.9,0.0,2.0,4.0,20.0
+lb_00845,OCc1nc2ccccc2n1Cc1ccccc1F,C15H13FN2O,256.27,2.3,38.1,1.0,3.0,3.0,19.0
+lb_00846,C=CCn1c(C(CC)CC)nc2ccccc21,C15H20N2,228.33,4.1,17.8,0.0,1.0,5.0,17.0
+lb_00847,COCc1nc2ccccc2n1CCc1ccccc1,C17H18N2O,266.34,3.0,27.1,0.0,2.0,5.0,20.0
+lb_00848,CCn1c(CN(C)c2ccccc2)nc2ccccc21,C17H19N3,265.35,3.4,21.1,0.0,2.0,4.0,20.0
+lb_00849,OCc1nc2ccccc2n1Cc1ccc(F)cc1,C15H13FN2O,256.27,2.3,38.1,1.0,3.0,3.0,19.0
+lb_00850,CC(C)(C)c1ccc2nc(-c3ccccc3)n(O)c2c1,C17H18N2O,266.34,4.9,38.1,1.0,2.0,2.0,20.0
+lb_00851,NCc1cccc(Cn2c(N)nc3ccccc32)c1,C15H16N4,252.31,1.4,69.9,2.0,3.0,3.0,19.0
+lb_00852,CC(O)c1nc2ccccc2n1CCc1ccccc1,C17H18N2O,266.34,2.9,38.1,1.0,2.0,4.0,20.0
+lb_00853,NCc1nc2ccccc2n1Cc1ccc(F)cc1,C15H14FN3,255.29,2.0,43.8,1.0,3.0,3.0,19.0
+lb_00854,c1ccc(CCn2c(Cc3ccccc3)nc3ccccc32)cc1,C22H20N2,312.4,5.3,17.8,0.0,1.0,5.0,24.0
+lb_00855,NCc1nc2ccccc2n1Cc1ccccc1,C15H15N3,237.30,1.9,43.8,1.0,2.0,3.0,18.0
+lb_00856,Fc1cc(C(F)(F)F)ccc1CCCCN1CCn2c(nc3ccccc32)C1,C21H21F4N3,391.4,4.7,21.1,0.0,6.0,5.0,28.0
+lb_00857,CCC(C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(C)c1,C21H24F3N3,375.4,4.9,43.8,1.0,5.0,5.0,27.0
+lb_00858,CCc1ccc2nc(C)n(C3=NC=CCN3c3ccc(C(F)(F)F)cc3)c2c1,C21H19F3N4,384.4,5.0,33.4,0.0,5.0,3.0,28.0
+lb_00859,CCc1ccc2nc(C)n(C3N=CC=CN3c3ccc(C(F)(F)F)cc3)c2c1,C21H19F3N4,384.4,5.0,33.4,0.0,6.0,3.0,28.0
+lb_00860,Fc1cccc(Cn2c(N3CCC(c4ccccc4C(F)(F)F)CC3)nc3ccccc32)c1,C26H23F4N3,453.5,6.7,21.1,0.0,6.0,4.0,33.0
+lb_00861,CC[C@H](C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(C)c1,C21H24F3N3,375.4,4.9,43.8,1.0,5.0,5.0,27.0
+lb_00862,FC(F)(F)c1ccc2c(c1)nc(-c1ccccc1)n2C[C@@H]1CCCN2CCCC[C@H]12,C24H26F3N3,413.5,5.6,21.1,0.0,5.0,3.0,30.0
+lb_00863,CC(C)=CCCC(C)CCn1c(-c2ccccc2F)nc2ccccc21,C23H27FN2,350.5,6.8,17.8,0.0,2.0,7.0,26.0
+lb_00864,C=C[C@@H]1CN(Cc2ccc(C(F)(F)F)cc2)Cc2nc3ccccc3n21,C20H18F3N3,357.4,4.2,21.1,0.0,5.0,3.0,26.0
+lb_00865,CCn1c(-c2ccccc2-c2ccc(C)cc2C)nc2cc(C(F)(F)CC)ccc21,C26H26F2N2,404.5,7.1,17.8,0.0,3.0,5.0,30.0
+lb_00866,FC(F)(F)c1nc2ccccc2n1CC1CCCN(Cc2ccccc2)C1,C21H22F3N3,373.4,4.6,21.1,0.0,5.0,4.0,27.0
+lb_00867,CC(C)Cc1ccc(C(C)(C)c2nc3ccccc3n2Cc2ccccc2Cl)cc1,C27H29ClN2,417.0,8.1,17.8,0.0,1.0,6.0,30.0
+lb_00868,Cc1cccc(C(C)(C)C)c1NC(=O)Cn1c(-c2ccccc2)nc2ccccc21,C26H27N3O,397.5,6.1,46.9,1.0,2.0,5.0,30.0
+lb_00869,Cn1c(C(F)F)nc2ccccc21,C9H8F2N2,182.17,2.1,17.8,0.0,3.0,1.0,13.0
+lb_00870,Cc1ccc(NCc2nc3ccccc3n2Cc2ccc(F)cc2F)cc1,C22H19F2N3,363.4,5.1,29.9,1.0,4.0,5.0,27.0
+lb_00871,Cn1c(CN2CCN(c3ccccc3C(F)(F)F)CC2)nc2ccccc21,C20H21F3N4,374.4,3.8,24.3,0.0,6.0,3.0,27.0
+lb_00872,CCC[C@H](N)c1nc2ccccc2n1Cc1cccc(C)c1,C19H23N3,293.4,3.6,43.8,1.0,2.0,5.0,22.0
+lb_00873,Cc1cccc(Cn2c([C@@H](N)CC(C)C)nc3ccccc32)c1,C20H25N3,307.4,4.0,43.8,1.0,2.0,5.0,23.0
+lb_00874,CCCn1c(CNCc2cccc(F)c2)nc2ccccc21,C18H20FN3,297.4,3.3,29.9,1.0,3.0,6.0,22.0
+lb_00875,CCc1nc2ccc(CCCc3cccc(C(F)(F)F)c3)cc2n1C,C20H21F3N2,346.4,5.9,17.8,0.0,4.0,5.0,25.0
+lb_00876,CN1CCC(c2nc3ccccc3n2Cc2cccc(F)c2)CC1,C20H22FN3,323.4,3.7,21.1,0.0,3.0,3.0,24.0
+lb_00877,Cc1ccc(Cn2c(CN3CCC(F)(F)CC3)nc3ccccc32)cc1,C21H23F2N3,355.4,4.4,21.1,0.0,4.0,4.0,26.0
+lb_00878,CC(c1nc2ccccc2n1Cc1ccccc1F)N1CCCCCC1,C22H26FN3,351.5,4.6,21.1,0.0,3.0,4.0,26.0
+lb_00879,CC(c1nc2ccccc2n1Cc1ccc(F)cc1)N1CCCCCC1,C22H26FN3,351.5,4.6,21.1,0.0,3.0,4.0,26.0
+lb_00880,CCCc1nc2cc(C(F)(F)F)ccc2n1CCCN(C)C,C16H22F3N3,313.36,3.8,21.1,0.0,5.0,6.0,22.0
+lb_00881,CCC(C)n1c(-c2cccc(C)c2)nc2cc(C(F)(F)F)ccc21,C19H19F3N2,332.4,5.6,17.8,0.0,4.0,3.0,24.0
+lb_00882,CC(C)Cn1c(C2CCCCC2)nc2cc(C(F)(F)F)ccc21,C18H23F3N2,324.4,5.8,17.8,0.0,4.0,3.0,23.0
+lb_00883,CCc1nc2ccccc2n1Cc1cc(C#N)ccc1F,C17H14FN3,279.31,3.7,41.6,0.0,3.0,3.0,21.0
+lb_00884,Cc1ccc(Cn2c(N3CCC(N(C)C)CC3)nc3ccccc32)cc1,C22H28N4,348.5,4.4,24.3,0.0,3.0,4.0,26.0
+lb_00885,CC(C)(CC#N)Cc1nc2ccccc2n1Cc1ccc(Cl)cc1,C20H20ClN3,337.8,4.8,41.6,0.0,2.0,5.0,24.0
+lb_00886,Cc1ccc(Cn2c(-c3cccc(C#N)c3)nc3ccccc32)cc1,C22H17N3,323.4,4.8,41.6,0.0,2.0,3.0,25.0
+lb_00887,CC(C)Cn1c(/C=C/c2ccc(F)cc2)nc2ccccc21,C19H19FN2,294.4,5.1,17.8,0.0,2.0,4.0,22.0
+lb_00888,C=C(C)Cn1c(-c2ccc(N(C)C)cc2)nc2ccccc21,C19H21N3,291.4,4.6,21.1,0.0,2.0,4.0,22.0
+lb_00889,CCCCCc1nc2ccccc2n1Cc1ccccc1F,C19H21FN2,296.4,5.4,17.8,0.0,2.0,6.0,22.0
+lb_00890,Cc1n(Cc2ccccc2)c2cc(C(F)(F)F)ccc2[n+]1C.[Br-],C17H16BrF3N2,385.2,,8.8,0.0,4.0,2.0,23.0
+lb_00891,CCn1c(C(N)Cc2ccc(F)cc2)nc2ccccc21,C17H18FN3,283.34,2.7,43.8,1.0,3.0,4.0,21.0
+lb_00892,CCCCCc1nc2ccccc2n1Cc1c(F)cccc1F,C19H20F2N2,314.4,5.5,17.8,0.0,3.0,6.0,23.0
+lb_00893,Cc1cc(F)cc(C)c1CNCc1nc2ccccc2n1C,C18H20FN3,297.4,3.2,29.9,1.0,3.0,4.0,22.0
+lb_00894,FC(F)(F)CC1Cn2c(nc3ccccc32)-c2ccccc21,C17H13F3N2,302.29,4.3,17.8,0.0,4.0,1.0,22.0
+lb_00895,CCCCCc1nc2ccccc2n1Cc1ccc(F)cc1,C19H21FN2,296.4,5.4,17.8,0.0,2.0,6.0,22.0
+lb_00896,CC(C)Cn1c(C=Cc2ccc(F)cc2)nc2ccccc21,C19H19FN2,294.4,5.1,17.8,0.0,2.0,4.0,22.0
+lb_00897,Fc1ccc(-c2nc3ccccc3n2C/C=C/c2ccccc2)cc1,C22H17FN2,328.4,5.4,17.8,0.0,2.0,4.0,25.0
+lb_00898,Fc1ccccc1-c1nc2ccccc2n1C/C=C/c1ccccc1,C22H17FN2,328.4,5.4,17.8,0.0,2.0,4.0,25.0
+lb_00899,Fc1ccc(-c2nc3ccccc3n2Cc2cccc3ccccc23)cc1,C24H17FN2,352.4,6.0,17.8,0.0,2.0,3.0,27.0
+lb_00900,Fc1ccccc1-c1nc2ccccc2n1Cc1cccc2ccccc12,C24H17FN2,352.4,6.0,17.8,0.0,2.0,3.0,27.0
+lb_00901,Cc1cccc(-c2nc3cc(C(F)(F)F)ccc3n2C(C)C)c1,C18H17F3N2,318.3,5.1,17.8,0.0,4.0,2.0,23.0
+lb_00902,CC(c1nc2ccccc2n1Cc1ccccc1)N1CCCCC1,C21H25N3,319.4,4.2,21.1,0.0,2.0,4.0,24.0
+lb_00903,Cc1ccccc1Cn1c(CN2CCCC2)nc2ccccc21.Cl.Cl,C20H25Cl2N3,378.3,,21.1,2.0,2.0,4.0,25.0
+lb_00904,Cc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1.Cl.Cl,C20H25Cl2N3,378.3,,21.1,2.0,2.0,4.0,25.0
+lb_00905,CCCn1c(NCc2ccccc2F)nc2ccccc21,C17H18FN3,283.34,4.2,29.9,1.0,3.0,5.0,21.0
+lb_00906,CCc1ccc(-c2nc3ccccc3n2Cc2ccccc2)nc1,C21H19N3,313.4,4.5,30.7,0.0,2.0,4.0,24.0
+lb_00907,Cc1ccccc1NCc1nc2ccccc2n1Cc1ccccc1,C22H21N3,327.4,4.9,29.9,1.0,2.0,5.0,25.0
+lb_00908,CC(C)Cn1c(/C=C/c2ccccc2)nc2ccccc21,C19H20N2,276.4,5.0,17.8,0.0,1.0,4.0,21.0
+lb_00909,Fc1ccc(Cn2c(Cc3ccccc3)nc3ccccc32)cc1,C21H17FN2,316.4,5.1,17.8,0.0,2.0,4.0,24.0
+lb_00910,C=C(C)Cn1c(Cc2ccccc2)nc2ccccc21,C18H18N2,262.3,4.8,17.8,0.0,1.0,4.0,20.0
+lb_00911,CCCCCc1nc2ccccc2n1Cc1ccccc1,C19H22N2,278.4,5.3,17.8,0.0,1.0,6.0,21.0
+lb_00912,Cn1c(-c2ccc(C(F)(F)F)cc2F)nc2cc(C(F)(F)F)ccc21,C16H9F7N2,362.24,5.0,17.8,0.0,8.0,1.0,25.0
+lb_00913,Cn1c(Cc2ccc(F)cc2F)nc2ccccc21,C15H12F2N2,258.27,3.6,17.8,0.0,3.0,2.0,19.0
+lb_00914,CC(C)c1ccc(Cn2c(N)nc3ccccc32)cc1,C17H19N3,265.35,3.7,43.8,1.0,2.0,3.0,20.0
+lb_00915,Cc1cccc(CCc2nc3ccccc3n2C)c1,C17H18N2,250.34,4.1,17.8,0.0,1.0,3.0,19.0
+lb_00916,CC(c1ccc(C(C)(C)C)cc1)c1nc2ccccc2n1C,C20H24N2,292.4,5.4,17.8,0.0,1.0,3.0,22.0
+lb_00917,C=CCn1c(-c2ccc(N)cc2)nc2ccccc21,C16H15N3,249.31,3.2,43.8,1.0,2.0,3.0,19.0
+lb_00918,CCc1ccccc1Nc1nc2ccccc2n1CC,C17H19N3,265.35,4.4,29.9,1.0,2.0,4.0,20.0
+lb_00919,Fc1ccccc1Cn1c(C2CC2)nc2ccccc21,C17H15FN2,266.31,3.7,17.8,0.0,2.0,3.0,20.0
+lb_00920,CCCn1c(-c2ccccc2F)nc2cc3nc(-c4ccccc4F)n(CCC)c3cc21,C26H24F2N4,430.5,6.1,35.6,0.0,4.0,6.0,32.0
+lb_00921,CC(C)c1nc2ccccc2n1Cc1ccccc1Cl,C17H17ClN2,284.8,4.8,17.8,0.0,1.0,3.0,20.0
+lb_00922,FC(F)(F)c1ccc2c(c1)ncn2Cc1ccccc1,C15H11F3N2,276.26,3.9,17.8,0.0,4.0,2.0,20.0
+lb_00923,CCCCn1c(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cnc1-c1cc(C(F)(F)F)cc(C(F)(F)F)c1,C23H16F12N2,548.4,8.1,17.8,0.0,13.0,5.0,37.0
+lb_00924,CCN(CC)CCCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C26H28F3N3,439.5,6.6,21.1,0.0,5.0,8.0,32.0
+lb_00925,Cl.FC(F)(F)c1ccc2c(c1)nc(-c1ccccc1)n2CC1CCCN2CCCCC12,C24H27ClF3N3,449.9,,21.1,1.0,5.0,3.0,31.0
+lb_00926,Cc1ccc(-c2nc3ccccc3n2C(F)F)cc1,C15H12F2N2,258.27,4.3,17.8,0.0,3.0,2.0,19.0
+lb_00927,Cn1c(-c2ccccc2-c2ccccc2F)nc2ccccc21,C20H15FN2,302.3,4.8,17.8,0.0,2.0,2.0,23.0
+lb_00928,Cc1cccc2nc(CN3CCC(c4ccc(C(F)(F)F)cc4)CC3)n(C)c12,C22H24F3N3,387.4,4.8,21.1,0.0,5.0,3.0,28.0
+lb_00929,Cn1c(C(F)(F)F)nc2cc(C(C)(C)C)ccc21,C13H15F3N2,256.27,4.0,17.8,0.0,4.0,1.0,18.0
+lb_00930,CC(C)c1nc2ccccc2n1C1=NC=CCN1c1ccc(C(F)(F)F)cc1,C21H19F3N4,384.4,5.0,33.4,0.0,5.0,3.0,28.0
+lb_00931,CC(C)c1nc2ccccc2n1C1N=CC=CN1c1ccc(C(F)(F)F)cc1,C21H19F3N4,384.4,4.9,33.4,0.0,6.0,3.0,28.0
+lb_00932,Cc1nc2ccc(F)cc2n1C1N=CC(F)=CN1c1ccc(C(F)(F)F)cc1,C19H13F5N4,392.3,4.6,33.4,0.0,8.0,2.0,28.0
+lb_00933,Cc1nc2ccc(F)cc2n1C1N=CC=CN1c1ccc(C(F)(F)F)cc1,C19H14F4N4,374.3,4.3,33.4,0.0,7.0,2.0,27.0
+lb_00934,C=Cc1nc2ccccc2n1Cc1ccccc1,C16H14N2,234.29,3.8,17.8,0.0,1.0,3.0,18.0
+lb_00935,Cc1ccc(-c2nc3ccccc3n2C)c(C)c1,C16H16N2,236.31,3.8,17.8,0.0,1.0,1.0,18.0
+lb_00936,CCC(c1ccccc1)c1nc2ccccc2n1C,C17H18N2,250.34,4.1,17.8,0.0,1.0,3.0,19.0
+lb_00937,FC(F)(F)c1nc2ccccc2n1CC1CCN(C/C=C/c2ccccc2)CC1,C23H24F3N3,399.5,5.2,21.1,0.0,5.0,5.0,29.0
+lb_00938,CCC(C)n1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C23H21F3N2,382.4,6.8,17.8,0.0,4.0,4.0,28.0
+lb_00939,OCc1nc2ccccc2n1CCc1ccccc1,C16H16N2O,252.31,2.5,38.1,1.0,2.0,4.0,19.0
+lb_00940,c1ccc(CNc2nc3ccccc3n2Cc2ccccc2)cc1,C21H19N3,313.4,4.8,29.9,1.0,2.0,5.0,24.0
+lb_00941,Cl.Cl.NCc1nc2ccccc2n1Cc1ccccc1,C15H17Cl2N3,310.2,,43.8,3.0,2.0,3.0,20.0
+lb_00942,CC(C)[C@H](N)c1nc2cc(C(F)(F)F)ccc2n1Cc1cccc(F)c1,C19H19F4N3,365.4,4.3,43.8,1.0,6.0,4.0,26.0
+lb_00943,c1ccc(Cn2c(C3CC3)nc3ccccc32)cc1,C17H16N2,248.32,3.6,17.8,0.0,1.0,3.0,19.0
+lb_00944,FC(F)(F)c1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,C22H15F3N6,420.4,4.8,72.3,1.0,7.0,4.0,31.0
+lb_00945,CCC[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1,C18H20FN3,297.4,3.3,43.8,1.0,3.0,5.0,22.0
+lb_00946,CCC(C)[C@H](N)c1nc2ccccc2n1Cc1cccc(C)c1,C20H25N3,307.4,4.0,43.8,1.0,2.0,5.0,23.0
+lb_00947,Cc1nc2cc(F)ccc2n1CCCN1CCC(c2ccc(F)cc2)CC1,C22H25F2N3,369.4,4.6,21.1,0.0,4.0,5.0,27.0
+lb_00948,Cc1ccc(Cn2c(CN3CC[C@@H](F)C3)nc3ccccc32)cc1,C20H22FN3,323.4,3.8,21.1,0.0,3.0,4.0,24.0
+lb_00949,Cc1ccc(Cn2c(CN3CC[C@H](F)C3)nc3ccccc32)cc1,C20H22FN3,323.4,3.8,21.1,0.0,3.0,4.0,24.0
+lb_00950,CCC(C)(c1ccccc1-c1nc2ccccc2n1-c1ccccc1)[C@@H](C)F,C25H25FN2,372.5,7.0,17.8,0.0,2.0,5.0,28.0
+lb_00951,CCC(C)c1ccc(Cn2c(-c3ccc(F)cc3)nc3ccccc32)cc1,C24H23FN2,358.4,6.5,17.8,0.0,2.0,5.0,27.0
+lb_00952,CCC(C)c1ccc(Cn2c(-c3ccccc3F)nc3ccccc32)cc1,C24H23FN2,358.4,6.5,17.8,0.0,2.0,5.0,27.0
+lb_00953,CCCc1nc2cc(C(F)(F)F)ccc2n1CCCN(CC)CC,C18H26F3N3,341.4,4.6,21.1,0.0,5.0,8.0,24.0
+lb_00954,CCC(C)c1nc2cc(C(F)(F)F)ccc2n1CCN(CC)CC,C18H26F3N3,341.4,4.5,21.1,0.0,5.0,7.0,24.0
+lb_00955,CC[C@@H](CN(C)Cc1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C20H22F3N3,361.4,4.8,21.1,0.0,5.0,6.0,26.0
+lb_00956,CC[C@H](CN(C)Cc1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C20H22F3N3,361.4,4.8,21.1,0.0,5.0,6.0,26.0
+lb_00957,CCC(CN(C)Cc1ccccc1)n1c(C(F)(F)F)nc2ccccc21,C20H22F3N3,361.4,4.8,21.1,0.0,5.0,6.0,26.0
+lb_00958,CN(C)C1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,C21H25FN4,352.4,4.2,24.3,0.0,4.0,4.0,26.0
+lb_00959,CC(C)C[C@H](N)c1nc2ccccc2n1Cc1cccc(F)c1,C19H22FN3,311.4,3.7,43.8,1.0,3.0,5.0,23.0
+lb_00960,Cc1ccccc1-c1nc2ccccc2n1C,C15H14N2,222.28,3.5,17.8,0.0,1.0,1.0,17.0
+lb_00961,Cn1c(-c2ccc(-c3ccccc3)cc2)nc2ccccc21,C20H16N2,284.4,4.7,17.8,0.0,1.0,2.0,22.0
+lb_00962,Cc1ccc(-c2nc3ccccc3n2C)cc1,C15H14N2,222.28,3.5,17.8,0.0,1.0,1.0,17.0
+lb_00963,CCCCn1c(/C=C/c2ccc(F)cc2)nc2ccccc21,C19H19FN2,294.4,5.0,17.8,0.0,2.0,5.0,22.0
+lb_00964,Cc1cccc(/C(=N\C(F)(F)F)n2cnc3ccccc32)c1,C16H12F3N3,303.28,4.6,30.2,0.0,5.0,2.0,22.0
+lb_00965,Cn1c(NCc2ccc(C(C)(C)C)cc2)nc2cc(C(F)(F)F)ccc21,C20H22F3N3,361.4,5.8,29.9,1.0,5.0,4.0,26.0
+lb_00966,CCn1c(C)[n+](Cc2ccccc2)c2ccc(C(F)(F)F)cc21,C18H18F3N2+,319.3,4.7,8.8,0.0,3.0,3.0,23.0
+lb_00967,CCN(CC)Cn1c(C=Cc2ccc(C)cc2)nc2ccccc21,C21H25N3,319.4,4.9,21.1,0.0,2.0,6.0,24.0
+lb_00968,CCCCn1c(C=Cc2ccc(F)cc2)nc2ccccc21,C19H19FN2,294.4,5.0,17.8,0.0,2.0,5.0,22.0
+lb_00969,CN(Cc1ccccc1)c1nc2ccccc2n1Cc1ccc(F)cc1,C22H20FN3,345.4,5.1,21.1,0.0,3.0,5.0,26.0
+lb_00970,N#CCc1nc2ccccc2n1Cc1cccc(F)c1F,C16H11F2N3,283.27,2.9,41.6,0.0,4.0,3.0,21.0
+lb_00971,Cc1ccc(Cn2c(CC3CCCC3)nc3ccccc32)cc1,C21H24N2,304.4,5.9,17.8,0.0,1.0,4.0,23.0
+lb_00972,Cn1cc(-c2nc3ccccc3n2Cc2ccccc2)ccc1=O,C20H17N3O,315.4,2.7,38.1,0.0,2.0,3.0,24.0
+lb_00973,FC(F)(F)c1cccc(Cn2c(C(F)(F)F)nc3cc(Cl)c(Cl)cc32)c1,C16H8Cl2F6N2,413.1,6.1,17.8,0.0,7.0,2.0,26.0
+lb_00974,Cc1ccc(Cn2c(-c3ccc(C#N)cc3)nc3ccccc32)cc1,C22H17N3,323.4,4.8,41.6,0.0,2.0,3.0,25.0
+lb_00975,Fc1ccc(-c2nc3ccccc3n2CN2CCOCC2)cc1,C18H18FN3O,311.4,2.9,30.3,0.0,4.0,3.0,23.0
+lb_00976,CCCn1c(-c2ccc(F)c(C(F)(F)F)c2)nc2cc3nc(-c4ccc(F)c(C(F)(F)F)c4)n(CCC)c3cc21,C28H22F8N4,566.5,7.9,35.6,0.0,10.0,6.0,40.0
+lb_00977,CN1CCN(c2nc3ccccc3n2Cc2ccc(F)cc2)CC1,C19H21FN4,324.4,3.4,24.3,0.0,4.0,3.0,24.0
+lb_00978,CCCCN(CCCC)CCCn1c(Cc2cccc3ccccc23)nc2cc(C(F)(F)F)ccc21,C30H36F3N3,495.6,8.4,21.1,0.0,5.0,12.0,36.0
+lb_00979,CC(C)c1nc2ccccc2n1Cc1cccc2ccccc12,C21H20N2,300.4,5.4,17.8,0.0,1.0,3.0,23.0
+lb_00980,Fc1ccccc1Cn1c(Cc2ccccc2)nc2ccccc21,C21H17FN2,316.4,5.1,17.8,0.0,2.0,4.0,24.0
+lb_00981,Cn1c(-c2ccccc2-c2cccc(F)c2)nc2ccccc21,C20H15FN2,302.3,4.8,17.8,0.0,2.0,2.0,23.0
+lb_00982,CCCCCCCCCCCCCCCCCc1nc2ccccc2n1Cc1ccccc1,C31H46N2,446.7,11.8,17.8,0.0,1.0,18.0,33.0
+lb_00983,CCCCCCCn1c(Cc2ccccc2)nc2ccccc21,C21H26N2,306.4,6.2,17.8,0.0,1.0,8.0,23.0
+lb_00984,CCCCn1c(/C=C/c2ccccc2)nc2ccccc21,C19H20N2,276.4,4.9,17.8,0.0,1.0,5.0,21.0
+lb_00985,Fc1ccc(Cn2c(CCc3ccccc3)nc3ccccc32)cc1,C22H19FN2,330.4,5.4,17.8,0.0,2.0,5.0,25.0
+lb_00986,NCCn1c(Cc2ccc(F)cc2)nc2ccccc21,C16H16FN3,269.32,2.5,43.8,1.0,3.0,4.0,20.0
+lb_00987,CCC(O)c1nc2ccccc2n1CCc1ccccc1,C18H20N2O,280.4,3.4,38.1,1.0,2.0,5.0,21.0
+lb_00988,CN1CCN(c2nc3ccccc3n2Cc2ccccc2)CC1,C19H22N4,306.4,3.3,24.3,0.0,3.0,3.0,23.0
+lb_00989,Cn1c(-c2ccc(N)cc2)nc2cc(C(F)(F)F)ccc21,C15H12F3N3,291.27,3.3,43.8,1.0,5.0,1.0,21.0
+lb_00990,CCn1c(/C=C/c2ccc(Cl)cc2)nc2ccccc21,C17H15ClN2,282.8,4.7,17.8,0.0,1.0,3.0,20.0
+lb_00991,FC(F)(F)c1cccc(C2CCN(CCCCn3cnc4ccccc43)CC2)c1,C23H26F3N3,401.5,5.2,21.1,0.0,5.0,6.0,29.0
+lb_00992,Cn1c(-c2ccccc2-c2ccc(F)cc2)nc2ccccc21,C20H15FN2,302.3,4.8,17.8,0.0,2.0,2.0,23.0
+lb_00993,CC(C)n1c(-c2ccc(F)cc2)nc2ccccc21,C16H15FN2,254.30,3.9,17.8,0.0,2.0,2.0,19.0
+lb_00994,Cn1c(-c2ccccc2)nc2c(C(F)(F)F)cccc21,C15H11F3N2,276.26,4.0,17.8,0.0,4.0,1.0,20.0
+lb_00995,Cc1ccccc1CCc1nc2ccccc2n1C,C17H18N2,250.34,4.1,17.8,0.0,1.0,3.0,19.0
+lb_00996,CC(C)n1c(-c2ccccc2F)nc2ccccc21,C16H15FN2,254.30,3.9,17.8,0.0,2.0,2.0,19.0
+lb_00997,CCn1c(-c2ccccc2)nc2cc(C)ccc21,C16H16N2,236.31,3.8,17.8,0.0,1.0,2.0,18.0
+lb_00998,OCCn1c(Cc2ccccc2)nc2ccccc21,C16H16N2O,252.31,2.6,38.1,1.0,2.0,4.0,19.0
+lb_00999,Cn1c(-c2cccc(N)c2)nc2ccccc21,C14H13N3,223.27,2.4,43.8,1.0,2.0,1.0,17.0

data/ligands/prelim_set_mdm2_4hg7/reference_ligands.csv

@@ -0,0 +1,2 @@
+reference_id,pdb_id,ligand_comp_id,ligand_name,reference_smiles,source_structure
+ref_nutlin3a_prelim,4HG7,NUT,NUT,Cc1nc2ccccc2n1CC(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1,4HG7

data/ligands/prelim_set_mdm2_4hg7/similarity_distribution.csv

@@ -0,0 +1,21 @@
+bin_left,bin_right,count,fraction
+0.0,0.05,0,0.0
+0.05,0.1,0,0.0
+0.1,0.15000000000000002,0,0.0
+0.15000000000000002,0.2,0,0.0
+0.2,0.25,0,0.0
+0.25,0.30000000000000004,0,0.0
+0.30000000000000004,0.35000000000000003,552,0.552
+0.35000000000000003,0.4,285,0.285
+0.4,0.45,111,0.111
+0.45,0.5,40,0.04
+0.5,0.55,8,0.008
+0.55,0.6000000000000001,2,0.002
+0.6000000000000001,0.65,0,0.0
+0.65,0.7000000000000001,1,0.001
+0.7000000000000001,0.75,0,0.0
+0.75,0.8,0,0.0
+0.8,0.8500000000000001,0,0.0
+0.8500000000000001,0.9,0,0.0
+0.9,0.9500000000000001,0,0.0
+0.9500000000000001,1.0,1,0.001

data/ligands/prelim_three_sets_manifest.json

@@ -0,0 +1,32 @@
+{
+  "run_name": "prepare_three_new_sets",
+  "datasets": [
+    {
+      "ligands_dir": "data/ligands/prelim_set_egfr_4wkq",
+      "target_path": "data/targets/prelim_set_egfr_4wkq/egfr_4wkq.pdb",
+      "shared_library": "data/ligands/prelim_set_egfr_4wkq/shared_library_shuffled.csv",
+      "reference_csv": "data/ligands/prelim_set_egfr_4wkq/reference_ligands.csv",
+      "reference_id": "ref_gefitinib_prelim",
+      "reference_comp_id": "IRE",
+      "library_size": 1000
+    },
+    {
+      "ligands_dir": "data/ligands/prelim_set_abl1_1iep",
+      "target_path": "data/targets/prelim_set_abl1_1iep/abl1_1iep.pdb",
+      "shared_library": "data/ligands/prelim_set_abl1_1iep/shared_library_shuffled.csv",
+      "reference_csv": "data/ligands/prelim_set_abl1_1iep/reference_ligands.csv",
+      "reference_id": "ref_imatinib_prelim",
+      "reference_comp_id": "STI",
+      "library_size": 1000
+    },
+    {
+      "ligands_dir": "data/ligands/prelim_set_mdm2_4hg7",
+      "target_path": "data/targets/prelim_set_mdm2_4hg7/mdm2_4hg7.pdb",
+      "shared_library": "data/ligands/prelim_set_mdm2_4hg7/shared_library_shuffled.csv",
+      "reference_csv": "data/ligands/prelim_set_mdm2_4hg7/reference_ligands.csv",
+      "reference_id": "ref_nutlin3a_prelim",
+      "reference_comp_id": "NUT",
+      "library_size": 1000
+    }
+  ]
+}

data/ligands/smoke_ligands.csv

@@ -0,0 +1,7 @@
+ligand_id,smiles
+smk_001,CCO
+smk_002,CCN(CC)CC
+smk_003,c1ccccc1O
+smk_004,CC(=O)Oc1ccccc1C(=O)O
+smk_005,CN1CCC(CC1)C2=CN=CC=C2
+smk_006,CC(C)NCC(O)CO