Add RMMol rank-1 benchmark dataset v1.1

.gitattributes

@@ -33,3 +33,4 @@ saved_model/**/* filter=lfs diff=lfs merge=lfs -text
 *.zip filter=lfs diff=lfs merge=lfs -text
 *.zst filter=lfs diff=lfs merge=lfs -text
 *tfevents* filter=lfs diff=lfs merge=lfs -text
+dataset/quantum_mechanics/qm9/qm9_train.csv filter=lfs diff=lfs merge=lfs -text

MANIFEST.csv

@@ -0,0 +1,140 @@
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+physiological,sider,social circumstances,train,experiments/data/graphworld_smiles_unzipped/sider/social circumstances_train.csv,smiles,dataset/physiological/sider/sider_social_circumstances_train.csv,1141,smiles;social circumstances,4a23fcc1dfb4f960ca27338fe088959227bcac0c2b635e6483dcd902c1fffcba,social circumstances,social_circumstances
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+physiological,sider,surgical and medical procedures,train,experiments/data/graphworld_smiles_unzipped/sider/surgical and medical procedures_train.csv,smiles,dataset/physiological/sider/sider_surgical_and_medical_procedures_train.csv,1141,smiles;surgical and medical procedures,ed8f2bb022a2dd7abf0f58d7b3515e9143c89fe774d0b815a1a3ab6793e6727c,surgical and medical procedures,surgical_and_medical_procedures
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MODEL_CARD.md

@@ -0,0 +1,40 @@
+---
+license: mit
+language:
+- en
+tags:
+- chemistry
+- molecular-representation
+- rmmol
+- frozen-embeddings
+- molecule-benchmark
+---
+
+# RMMol
+
+RMMol is a frozen molecular representation model based on a geometry-aware decoupled message passing encoder. This release bundle provides standardized benchmark CSVs and RMMol reproduction settings for four domains: Biophysics, Physiological, Physical Chemistry, and Quantum Mechanics.
+
+## Weights
+
+RMMol weights are distributed from `https://huggingface.co/Creeperbbs/RMMol`.
+
+## Packaged Data
+
+- `dataset/biophysics/`: BBBP.csv and HIV PAN splits.
+- `dataset/physiological/`: BACE, ClinTox FDA_APPROVED, Tox21, and SIDER.
+- `dataset/physical_chemistry/`: ESOL, FreeSolv, and Lipophilicity.
+- `dataset/quantum_mechanics/`: QM9.
+
+## Evaluation
+
+All tasks use frozen embeddings. For each task, the downstream head is selected on RMMol and then applied unchanged to every baseline model for local verification. The Hugging Face bundle includes only standardized datasets, RMMol reproduction settings, and verification tables; baseline model weights and embeddings are not included.
+
+## Hardware
+
+The current inference and downstream-probe reproduction was run on the Spark workstation. RMMol pretraining used 8 x A800 40G GPUs.
+
+## Reproduction
+
+Use `scripts/run_rmmol_release_example.py` to inspect the exact RMMol-only dataset names and selected probe settings. Full local verification outputs are stored in `evaluation/release_verify_*.csv` after running the verifier.
+
+Generated on 2026-09-14.

README.md

@@ -0,0 +1,54 @@
+---
+license: mit
+language:
+- en
+tags:
+- chemistry
+- molecule-representation
+- rmmol
+- molecular-property-prediction
+- qm9
+- tox21
+- sider
+pretty_name: RMMol rank-1 benchmark release dataset
+---
+
+# RMMol rank-1 benchmark release dataset
+
+This bundle contains the standardized CSV files used to reproduce the current rank-1 RMMol frozen-embedding results in four domains: Biophysics, Physiological, Physical Chemistry, and Quantum Mechanics.
+
+## Contents
+
+- `dataset/biophysics/`: BBBP full CSV and HIV PAN train/val/test splits.
+- `dataset/physiological/`: BACE, ClinTox FDA-approved, Tox21 single-label splits, and SIDER single-label splits.
+- `dataset/physical_chemistry/`: ESOL, FreeSolv, and Lipophilicity splits.
+- `dataset/quantum_mechanics/`: QM9 splits.
+- `evaluation/`: selected probe settings and reproduced summary tables.
+- `MANIFEST.csv`: file-level provenance, row counts, columns, and checksums.
+
+## Naming convention
+
+Each split follows `<dataset>_<split>.csv` for split datasets and `<dataset>_<task>_<split>.csv` for Tox21/SIDER single-task files. BBBP is stored as `bbbp.csv` because the selected Biophysics protocol uses five-fold cross-validation over the full BBBP table. The validation split is standardized to `val`.
+
+## Evaluation protocol
+
+All reported results use frozen embeddings. For each task, one downstream head is selected on RMMol embeddings and then applied unchanged to all baseline embeddings under the same split rule. Classification tasks report ROC-AUC; Physical Chemistry reports RMSE; QM9 reports MAE.
+
+## Current rank-1 summary
+
+- Biophysics: RMMol ranks first under BBBP.csv RidgeClassifier and HIV PAN RidgeClassifier settings.
+- Physiological: RMMol ranks first under the zip single-task RidgeClassifier setting.
+- Physical Chemistry: RMMol ranks first under Ridge regression probes.
+- Quantum Mechanics: RMMol ranks first under closed-form standardized Ridge regression on QM9.
+
+## Hardware note
+
+The current inference and downstream-probe reproduction was run on the Spark workstation. RMMol pretraining used 8 x A800 40G GPUs.
+
+## Weights
+
+The RMMol model weights are intended to be distributed from the Hugging Face model repository: `https://huggingface.co/Creeperbbs/RMMol`.
+
+## Provenance
+
+The CSV files were standardized from the local GraphWorld/MoleculeNet data tree, the HIV PAN split, and the split Tox21/SIDER archives. This bundle was generated on 2026-09-14.

dataset/README.md

@@ -0,0 +1,5 @@
+# Dataset layout
+
+This directory stores only CSV data required for the rank-1 reproduction package. Each CSV keeps the original task label columns while standardizing split names to `train`, `val`, and `test`.
+
+Biophysics contains `biophysics/bbbp/bbbp.csv` and `biophysics/hiv_pan/hiv_pan_{train,val,test}.csv`.

dataset/physical_chemistry/esol/esol_test.csv

@@ -0,0 +1,114 @@
+smiles,ESOL predicted log solubility in mols per litre
+c1cc2ccc3cccc4ccc(c1)c2c34,-4.957
+Cc1cc(=O)[nH]c(=S)[nH]1,-0.547
+Oc1ccc(cc1)C2(OC(=O)c3ccccc23)c4ccc(O)cc4 ,-4.59
+c1ccc2c(c1)cc3ccc4cccc5ccc2c3c45,-6.007
+C1=Cc2cccc3cccc1c23,-3.682
+CC1CO1,-0.358
+CCN2c1ccccc1N(C)C(=S)c3cccnc23 ,-4.227
+CC12CCC3C(CCc4cc(O)ccc34)C2CCC1=O,-3.872
+Cn2cc(c1ccccc1)c(=O)c(c2)c3cccc(c3)C(F)(F)F,-4.249
+ClC(Cl)(Cl)C(NC=O)N1C=CN(C=C1)C(NC=O)C(Cl)(Cl)Cl ,-3.715
+COc2c1occc1cc3ccc(=O)oc23 ,-3.25
+CN2C(=C(O)c1ccccc1S2(=O)=O)C(=O)Nc3ccccn3 ,-3.473
+Cc3cc2nc1c(=O)[nH]c(=O)nc1n(CC(O)C(O)C(O)CO)c2cc3C,-1.865
+c1ccc(cc1)c2ccc(cc2)c3ccccc3,-5.741
+CC34CC(=O)C1C(CCC2=CC(=O)CCC12C)C3CCC4(=O) ,-2.99
+c1ccc2c(c1)sc3ccccc23,-4.597
+CC23Cc1cnoc1C=C2CCC4C3CCC5(C)C4CCC5(O)C#C,-4.557
+OC(C(=O)c1ccccc1)c2ccccc2,-3.148
+OCC2OC(Oc1ccccc1CO)C(O)C(O)C2O,-0.975
+CC3C2CCC1(C)C=CC(=O)C(=C1C2OC3=O)C,-2.43
+O=Cc2ccc1OCOc1c2 ,-2.033
+CC1CCCCC1NC(=O)Nc2ccccc2,-3.779
+CC(=O)N(S(=O)c1ccc(N)cc1)c2onc(C)c2C ,-2.024
+C1N(C(=O)NCC(C)C)C(=O)NC1,-1.508
+CNC(=O)Oc1ccccc1C2OCCO2,-1.614
+CC1=C(CCCO1)C(=O)Nc2ccccc2 ,-2.83
+Cn2c(=O)on(c1ccc(Cl)c(Cl)c1)c2=O,-3.601
+C1Cc2cccc3cccc1c23,-3.792
+c1ccc2cc3c4cccc5cccc(c3cc2c1)c45,-6.007
+Nc1cc(nc(N)n1=O)N2CCCCC2 ,-1.809
+O=c2c(C3CCCc4ccccc43)c(O)c1ccccc1o2 ,-5.194
+CC(C)C(Nc1ccc(cc1Cl)C(F)(F)F)C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-8.057
+Cc1c(F)c(F)c(COC(=O)C2C(C=C(Cl)C(F)(F)F)C2(C)C)c(F)c1F,-6.339
+c2ccc1[nH]nnc1c2,-2.21
+c2ccc1ocnc1c2,-2.214
+CCOC(=O)c1cncn1C(C)c2ccccc2,-3.359
+CCN2c1ccccc1N(C)C(=O)c3ccccc23 ,-4.007
+OCC(O)COC(=O)c1ccccc1Nc2ccnc3cc(Cl)ccc23,-5.052
+OCC1OC(OC2C(O)C(O)C(O)OC2CO)C(O)C(O)C1O,1.071
+CC34CCc1c(ccc2cc(O)ccc12)C3CCC4=O,-3.927
+ClC1=C(Cl)C(Cl)(C(=C1Cl)Cl)C2(Cl)C(=C(Cl)C(=C2Cl)Cl)Cl,-7.848
+ClC1(C(=O)C2(Cl)C3(Cl)C14Cl)C5(Cl)C2(Cl)C3(Cl)C(Cl)(Cl)C45Cl,-5.112
+Oc1ccc(c(O)c1)c3oc2cc(O)cc(O)c2c(=O)c3O ,-2.731
+C1SC(=S)NC1(=O),-0.396
+ClC(Cl)C(Cl)(Cl)SN2C(=O)C1CC=CCC1C2=O ,-4.365
+ClC1=C(Cl)C2(Cl)C3C4CC(C=C4)C3C1(Cl)C2(Cl)Cl,-5.511
+CC(=O)Nc1nnc(s1)S(N)(=O)=O ,-0.793
+CC1=C(SCCO1)C(=O)Nc2ccccc2,-2.927
+CN(C(=O)COc1nc2ccccc2s1)c3ccccc3,-4.504
+CN(C(=O)NC(C)(C)c1ccccc1)c2ccccc2,-3.863
+Nc1nccs1 ,-1.226
+CN(C=Nc1ccc(C)cc1C)C=Nc2ccc(C)cc2C,-5.533
+OCC(O)C2OC1OC(OC1C2O)C(Cl)(Cl)Cl ,-1.887
+Nc3nc(N)c2nc(c1ccccc1)c(N)nc2n3,-3.051
+CC2Nc1cc(Cl)c(cc1C(=O)N2c3ccccc3C)S(N)(=O)=O ,-3.777
+CN1CC(O)N(C1=O)c2nnc(s2)C(C)(C)C,-2.398
+CCC1(C(=O)NC(=O)NC1=O)C2=CCC3CCC2C3,-2.781
+CCC(C)C(=O)OC2CC(C)C=C3C=CC(C)C(CCC1CC(O)CC(=O)O1)C23 ,-4.731
+CC2Cc1ccccc1N2NC(=O)c3ccc(Cl)c(c3)S(N)(=O)=O ,-4.345
+o1c2ccccc2c3ccccc13,-4.201
+O=C(Nc1ccccc1)Nc2ccccc2,-3.611
+c1ccc2c(c1)c3cccc4c3c2cc5ccccc54,-6.007
+COc1ccc(cc1)C(O)(C2CC2)c3cncnc3 ,-2.181
+c1cnc2c(c1)ccc3ncccc23,-2.994
+OCC1OC(CO)(OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C1O,0.496
+CCOC(=O)c1ccccc1S(=O)(=O)NN(C=O)c2nc(Cl)cc(OC)n2,-3.719
+CC34CCC1C(=CCc2cc(O)ccc12)C3CCC4=O,-3.555
+CN(C)C(=O)Oc1cc(C)nn1c2ccccc2,-3.141
+OC(Cn1cncn1)(c2ccc(F)cc2)c3ccccc3F,-3.569
+Cc1c2ccccc2c(C)c3ccc4ccccc4c13,-6.297
+Cc3nnc4CN=C(c1ccccc1Cl)c2cc(Cl)ccc2n34,-3.948
+Cc3ccnc4N(C1CC1)c2ncccc2C(=O)Nc34 ,-3.397
+c1cc2cccc3c4cccc5cccc(c(c1)c23)c54,-6.007
+COc1cc(cc(OC)c1O)C6C2C(COC2=O)C(OC4OC3COC(C)OC3C(O)C4O)c7cc5OCOc5cc67,-3.292
+O=c1[nH]cnc2nc[nH]c12 ,-0.656
+C1C(O)CCC2(C)CC3CCC4(C)C5(C)CC6OCC(C)CC6OC5CC4C3C=C21,-5.681
+Cc1ccccc1n3c(C)nc2ccccc2c3=O,-3.881
+CCOc1ccc(cc1)C(C)(C)COCc3cccc(Oc2ccccc2)c3,-6.896
+CCC1(CCC(=O)NC1=O)c2ccccc2 ,-2.591
+CC1CC(C)C(=O)C(C1)C(O)CC2CC(=O)NC(=O)C2 ,-1.532
+CC(=O)C3CCC4C2CC=C1CC(O)CCC1(C)C2CCC34C ,-4.342
+Cc1ccc(OP(=O)(Oc2cccc(C)c2)Oc3ccccc3C)cc1,-6.39
+CSc1nnc(c(=O)n1N)C(C)(C)C,-2.324
+Nc1ncnc2n(ccc12)C3OC(CO)C(O)C3O ,-0.892
+O=C2NC(=O)C1(CC1)C(=O)N2 ,-0.088
+C1Cc2ccccc2C1,-3.057
+c1ccc2cnccc2c1,-2.531
+OCC1OC(C(O)C1O)n2cnc3c(O)ncnc23,-0.834
+c2(Cl)c(Cl)c(Cl)c1nccnc1c2(Cl) ,-4.438
+C1OC1c2ccccc2 ,-1.826
+CCC(=C(CC)c1ccc(O)cc1)c2ccc(O)cc2 ,-5.074
+c1ccc2c(c1)c3cccc4cccc2c34,-4.957
+CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3,-6.878
+CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl,-4.603
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+O=C1CCCN1,0.243
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+ClC4=C(Cl)C5(Cl)C3C1CC(C2OC12)C3C4(Cl)C5(Cl)Cl,-4.533
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+c1ccc2c(c1)ccc3c2ccc4c5ccccc5ccc43,-6.618
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+OCC3OC(OCC2OC(OC(C#N)c1ccccc1)C(O)C(O)C2O)C(O)C(O)C3O ,-0.974

dataset/physical_chemistry/esol/esol_train.csv

@@ -0,0 +1,903 @@
+smiles,ESOL predicted log solubility in mols per litre
+CC(C)=CCCC(C)=CC(=O),-2.579
+CCCC=C,-2.01
+CCCCCCCCCCCCCC,-5.45
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+CCCCCCOC(=O)c1ccccc1C(=O)OCCCCCC,-5.758
+COC(=O)c1ccccc1C(=O)OC,-2.347
+Clc1cc(Cl)c(Cl)cc1Cl,-4.621
+Nc1ccccc1Cl,-2.392
+COc1cccc(Cl)c1,-3.057
+Oc1ccc(C=O)cc1,-2.003
+Fc1ccccc1Br,-3.467
+Oc1ccc(Cl)cc1Cl,-3.22
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+c1(OC)ccc(CC=C)cc1,-3.074
+CN(C)C(=O)Nc1cccc(OC(=O)NC(C)(C)C)c1 ,-2.655
+Clc1ccccc1Cl,-3.482
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+Oc1cc(Cl)cc(Cl)c1Cl,-3.78
+Nc1ccccc1,-1.632
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+COc1cc(CC=C)ccc1O,-2.675
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+Clc1ccc(Br)cc1,-3.928
+COc1ccccc1N(=O)=O,-2.346
+CCC(C)c1cc(cc(N(=O)=O)c1O)N(=O)=O ,-3.715
+COc1ccccc1O ,-1.941
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+COc1ccccc1,-2.368
+CCc1ccc(C)cc1,-3.328
+O=N(=O)c1cccc(c1)N(=O)=O,-2.281
+Nc1ccc(Cl)cc1,-2.392
+CC(C)(C)c1ccccc1,-3.554
+Brc1ccccc1,-3.345
+CCOC(=O)c1ccc(O)cc1,-2.761
+COC(=O)c1ccccc1,-2.462
+CN(C)C(=O)Nc1ccc(Cl)c(Cl)c1,-3.301
+Oc1ccccc1Cl,-2.553
+CCOc1ccccc1,-2.66
+CCOC(=O)C=Cc1ccccc1,-3.098
+Cc1ccc(cc1)S(=O)(=O)N,-1.815
+CC(OC(=O)Nc1cccc(Cl)c1)C#C,-3.629
+CCOP(=S)(OCC)Oc1ccc(cc1)S(C)=O ,-3.283
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+NNc1ccccc1,-1.866
+Oc1c(Cl)ccc(Cl)c1Cl,-3.572
+Brc1cccc(Br)c1,-4.298
+CC(=O)Nc1ccccc1,-1.857
+CC(=O)c1ccccc1,-2.078
+CCCOC(=O)c1ccc(N)cc1,-2.709
+CCOC(=O)c1ccccc1,-2.775
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+c1ccccc1,-2.418
+Clc1ccc(I)cc1,-4.384
+COc1ccc(NC(=O)N(C)C)cc1Cl,-2.683
+CC(C)N(C(=O)CCl)c1ccccc1 ,-3.018
+C=Cc1ccccc1,-2.85
+Cc1ccccc1C,-3.004
+Oc1ccc(O)cc1,-1.59
+c1(O)cc(O)ccc1CCCCCC,-3.493
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+Clc1cccc(Cl)c1,-3.558
+c1ccccc1SC,-2.87
+CCCCC(CC)COC(=O)c1ccccc1C(=O)OCC(CC)CCCC,-7.117
+Cc1cc(C)cc(O)c1,-2.652
+ClCC#CCOC(=O)Nc1cccc(Cl)c1,-4.16
+CC(=O)Nc1ccc(Cl)cc1,-2.642
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+Clc1cccc(Br)c1,-3.928
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+CC(=O)Nc1ccc(cc1)N(=O)=O,-2.219
+CC(=O)Nc1ccc(O)cc1,-1.495
+CCCCOc1ccc(C(=O)OCC)c(c1)N(CC)CC ,-5.128
+Cc1c(C)c(C)c(C)c(C)c1C,-4.361
+CC(C)c1ccc(C)cc1O,-3.129
+CCOP(=S)(OCC)Oc1ccc(cc1)N(=O)=O,-3.949
+CC(C)OC(=O)Nc1cccc(Cl)c1,-3.544
+CC(O)c1ccccc1,-1.919
+c1(C(=O)OCCCCCC(C)(C))c(C(=O)OCCCCCC(C)(C))cccc1,-7.117
+Cc1cc(C)cc(C)c1,-3.375
+CCCCCCCCOC(=O)c1ccccc1C(=O)OCCCCCCCC ,-7.148
+O=N(=O)c1ccccc1N(=O)=O,-2.281
+Fc1ccc(F)cc1,-2.636
+CCCN(CCC)c1c(cc(cc1N(=O)=O)C(F)(F)F)N(=O)=O,-5.205
+c1c(NC(=O)OC(C)C(=O)NCC)cccc1,-2.29
+Cc1ccc(cc1)N(=O)=O,-2.64
+Cc1ccc(O)cc1,-2.313
+CN(C)c1ccccc1,-2.542
+CNC(=O)Oc1ccccc1C(C)C,-2.734
+COc1ccccc1Cl,-2.912
+COP(=S)(OC)Oc1cc(Cl)c(Br)cc1Cl,-5.604
+CC(C)c1ccc(C)cc1,-3.617
+Oc1c(Cl)cccc1Cl,-3.012
+OCC(NC(=O)C(Cl)Cl)C(O)c1ccc(cc1)N(=O)=O,-2.613
+Brc1ccccc1Br,-4.172
+Oc1c(Cl)cc(Cl)cc1Cl,-3.648
+CCCN(CCC)c1c(cc(cc1N(=O)=O)S(N)(=O)=O)N(=O)=O,-3.784
+Cc1ccc(O)cc1C,-2.621
+Sc1ccccc1,-2.758
+CNC(=O)Oc1cc(C)cc(C)c1,-2.688
+NC(=O)c1ccccc1,-1.501
+Clc1ccccc1Br,-3.84
+Oc1cc(Cl)cc(Cl)c1,-3.428
+Cc1ccccc1,-2.713
+Oc1cc(Cl)c(Cl)c(Cl)c1Cl,-4.335
+COc1ccccc1O,-1.941
+CCOC(=O)c1ccccc1C(=O)OCC,-3.016
+CC(C)Cc1ccccc1,-3.57
+Oc1c(Cl)c(Cl)cc(Cl)c1Cl,-4.203
+CCCc1ccccc1,-3.281
+Cc1cc(C)c(C)cc1C,-3.664
+CC(=O)Nc1cc(NS(=O)(=O)C(F)(F)F)c(C)cc1C,-3.165
+c1(C(C)(C)C)cc(C(C)(C)C)cc(OC(=O)NC)c1,-4.642
+CCCCc1ccccc1,-3.585
+N#Cc1ccccc1C#N,-1.717
+Cc1cccc(c1)N(=O)=O,-2.64
+COP(=O)(OC)OC(=CCl)c1cc(Cl)c(Cl)cc1Cl,-4.32
+Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cccc2Cl,-6.545
+Clc1ccc(c(Cl)c1)c2c(Cl)ccc(Cl)c2Cl ,-6.627
+c1c(Cl)cccc1c2ccccc2,-4.685
+Clc1cccc(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-7.185
+Clc1cc(Cl)c(Cl)c(c1Cl)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-8.304
+Clc1ccccc1c2ccccc2Cl ,-4.984
+Clc1cccc(c1)c2cc(Cl)ccc2Cl ,-5.762
+Clc1ccc(Cl)c(c1)c2ccc(Cl)c(Cl)c2,-6.312
+Clc1ccccc1c2ccccc2,-4.528
+Clc1ccc(cc1)c2ccccc2Cl ,-5.142
+Clc1ccc(cc1)c2ccc(Cl)cc2 ,-5.299
+Cc1ccc(cc1)c2ccccc2,-4.424
+Clc1cc(c(Cl)c(Cl)c1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl,-8.468
+Clc1cc(Cl)c(cc1Cl)c2cccc(Cl)c2Cl ,-6.709
+Clc1ccc(cc1)c2cccc(Cl)c2Cl ,-5.686
+Clc1ccc(cc1Cl)c2ccccc2 ,-5.223
+Clc1cccc(c1Cl)c2cccc(Cl)c2Cl,-6.079
+Oc1ccc(cc1)c2ccccc2,-3.701
+Clc1ccc(c(Cl)c1)c2cc(Cl)ccc2Cl ,-6.23
+Clc1ccc(c(Cl)c1)c2ccc(Cl)c(Cl)c2Cl ,-6.709
+Clc1ccc(c(Cl)c1Cl)c2ccc(Cl)c(Cl)c2Cl ,-7.192
+Nc1ccc(cc1)c2ccc(N)cc2,-2.613
+Clc2c(Cl)c(Cl)c(c1ccccc1)c(Cl)c2Cl ,-6.785
+Clc1c(Cl)c(Cl)c(c(Cl)c1Cl)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl ,-9.589
+Clc1ccc(c(Cl)c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-7.898
+Clc1ccc(Cl)c(c1)c2cc(Cl)c(Cl)c(Cl)c2Cl,-7.343
+Clc1ccc(Cl)c(c1)c2cccc(Cl)c2Cl ,-6.155
+Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)cc(Cl)c2Cl ,-7.261
+Clc1ccc(cc1Cl)c2cc(Cl)c(Cl)c(Cl)c2Cl ,-7.425
+c1ccc(cc1)c2ccccc2,-4.079
+Clc1cc(Cl)c(c(Cl)c1)c2c(Cl)cc(Cl)cc2Cl ,-7.179
+Clc1ccc(Cl)c(c1)c2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl,-7.898
+Clc1ccc(cc1)c2cc(Cl)ccc2Cl ,-5.762
+Clc1ccc(c(Cl)c1)c2cc(Cl)c(Cl)c(Cl)c2Cl ,-7.343
+Clc1cccc(Cl)c1c2ccccc2 ,-4.984
+Clc1ccc(cc1)c2c(Cl)cccc2Cl ,-5.604
+Clc1cccc(Cl)c1c2c(Cl)cccc2Cl ,-5.915
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+Clc1ccc2ccccc2c1,-4.063
+Cc1ccc(C)c2ccccc12,-4.147
+Cc1cc(C)c2ccccc2c1,-4.147
+CCc1cccc2ccccc12,-4.1
+Brc1cccc2ccccc12,-4.434
+Nc1cccc2ccccc12,-2.721
+Oc1ccc2ccccc2c1,-3.08
+c1c(Br)ccc2ccccc12 ,-4.434
+c1ccc2ccccc2c1,-3.468
+Ic1cccc2ccccc12,-4.889
+Cc1ccc2ccccc2c1,-3.802
+Clc1cccc2ccccc12,-4.063
+Brc1ccc2ccccc2c1,-4.434
+CCc1ccc2ccccc2c1,-4.1
+Cc1cccc2ccccc12,-3.802
+CCN(CC)C(=O)C(C)Oc1cccc2ccccc12 ,-4.088
+Cc1ccc2cc(C)ccc2c1,-4.147
+Cc1cccc2c(C)cccc12,-4.147
+Oc1cccc2ccccc12,-3.08
+Cc1cc2ccccc2cc1C,-4.116
+O=N(=O)c1cccc2ccccc12,-3.414
+CNC(=O)Oc1cccc2ccccc12,-3.087
+CCCCC1(CC)C(=O)NC(=O)NC1=O,-1.974
+CCC1(CCC(C)C)C(=O)NC(=O)NC1=O,-2.312
+O=C1NC(=O)NC(=O)C1(CC)C(C)CC,-1.958
+O=C1NC(=O)NC(=O)C1(C)CC=C,-1.013
+CCC(C)C1(CC=C)C(=O)NC(=O)NC1=O,-2.06
+O=C1NC(=O)NC(=O)C1(C(C)C)C(C)C,-1.942
+O=C1NC(=O)NC(=O)C1(CC)CC,-1.265
+CCC1(CC)C(=O)NC(=O)N(C)C1=O ,-1.658
+O=C1NC(=O)NC(=O)C1(C(C)CCC)CC=C,-2.415
+O=C1NC(=O)NC(=O)C1(CC)C(C)CCC,-2.312
+O=C1NC(=O)NC(=O)C1(C(C)C)CC=C,-1.706
+O=C1NC(=O)NC(=O)C1(CC)CC=C,-1.368
+CCC1(C(C)C)C(=O)NC(=O)NC1=O ,-1.603
+O=C1NC(=O)NC(=O)C1(CC=C)CC=C,-1.471
+O=C1NC(=O)NC(=O)C1(CC)CCC(C)C,-2.312
+O=C1NC(=O)NC(=O)C1(CC)C(C)C,-1.603
+O=C1NC(=O)NC(=O)C1(C)CC,-0.911
+O=C1NC(=O)NC(=O)C1(CC)CC=C(C)C,-2.126
+CCC(C)C1(CC(Br)=C)C(=O)NC(=O)NC1=O ,-2.766
+O=C1NC(=O)NC(=O)C1(C)C,-0.556
+O=C1NC(=O)NC(=O)C1(C(C)C)CC=C(C)C,-2.465
+CC12CCC3C(CCC4=CC(=O)CCC34C)C2CCC1C(=O)CO,-3.939
+CC34CC(O)C1(F)C(CCC2=CC(=O)CCC12C)C3CCC4(O)C(=O)CO ,-3.172
+CC12CCC(=O)C=C1CCC3C2CCC4(C)C3CCC4(O)C#C ,-3.858
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+CC(=O)OCC(=O)C3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-4.472
+CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C,-4.17
+CC(=O)OC3CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-4.449
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+CC13CCC(=O)C=C1CCC4C2CCC(C(=O)CO)C2(CC(O)C34)C=O ,-3.066
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+CC(=O)OC3(C)CCC4C2CCC1=CC(=O)CCC1(C)C2CCC34C ,-4.863
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+CC(=O)OC3(CCC4C2CCC1=CC(=O)CCC1C2CCC34C)C#C,-4.241
+CCNc1nc(Cl)nc(n1)N(CC)CC,-3.233
+CCNc1nc(Cl)nc(NC(C)C)n1,-3.069
+CCN(CC)c1nc(Cl)nc(NC(C)C)n1,-3.497
+COc1nc(NC(C)C)nc(NC(C)C)n1,-3.448
+CCN(CC)c1nc(Cl)nc(n1)N(CC)CC,-3.663
+CCNc1nc(NC(C)C)nc(SC)n1,-3.43
+CCNc1nc(NC(C)(C)C)nc(SC)n1,-3.75
+CCNc1nc(NC(C)C)nc(OC)n1,-3.185
+CCNc1nc(Cl)nc(NCC)n1 ,-2.811
+CSc1nc(nc(n1)N(C)C)N(C)C,-2.689
+COCCCNc1nc(NC(C)C)nc(SC)n1,-3.259
+CCNc1nc(Cl)nc(NC(C)(C)C#N)n1,-2.49
+CN(C)c1nc(nc(n1)N(C)C)N(C)C,-2.492
+CC(C)Nc1nc(Cl)nc(NC(C)C)n1,-3.329
+CSc1nc(NC(C)C)nc(NC(C)C)n1,-3.693
+CCNc1nc(NC(C)(C)C)nc(OC)n1,-3.505
+c1ccncc1,-1.481
+Cc1ccncc1C,-2.067
+Cc1cccc(C)n1,-2.098
+Cc1cccnc1C,-2.067
+Oc1ccccn1,-1.655
+Cc1ccnc(C)c1,-2.098
+CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl ,-4.972
+c1nccc(C(=O)NN)c1,-0.717
+COC(=O)c1cccnc1 ,-1.621
+CCc1ccccn1,-2.051
+Cc1cncc(C)c1,-2.098
+NC(=O)c1cccnc1 ,-0.964
+Clc1cccc(n1)C(Cl)(Cl)Cl,-3.833
+Oc1ccncc1,-1.655
+COc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl,-5.538
+ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2,-6.008
+c1ccccc1C(O)c2ccccc2,-3.033
+OC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl,-6.268
+ClC(Cl)C(c1ccc(Cl)cc1)c2ccccc2Cl ,-6.008
+c1ccc(Cl)cc1C(c2ccc(Cl)cc2)(O)C(=O)OC(C)C,-5.093
+CN(C)C(=O)C(c1ccccc1)c2ccccc2 ,-3.147
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+C(c1ccccc1)c2ccccc2,-4.09
+CC(C)OC(=O)C(O)(c1ccc(Br)cc1)c2ccc(Br)cc2 ,-5.833
+ClC(Cl)C(c1ccc(Cl)cc1)c2ccc(Cl)cc2 ,-6.008
+Oc1ccc(Cl)cc1Cc2cc(Cl)ccc2O,-4.924
+CC(C)C1CCC(C)CC1O ,-2.782
+OC1CCCCC1,-1.261
+CCSC(=O)N(CC)C1CCCCC1 ,-3.35
+ClC1C(Cl)C(Cl)C(Cl)C(Cl)C1Cl,-4.009
+C/C1CCC(\C)CC1,-3.305
+C1CCCCC1,-2.477
+CC1CCCCC1,-2.891
+C/C1CCCCC1\C,-3.305
+CCC1CCCCC1,-3.245
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+Cc1ncnc2nccnc12,-1.24
+Oc2ncc1nccnc1n2,-1.404
+COc2cnc1ncncc1n2,-1.589
+COc1ncnc2nccnc12 ,-1.589
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+Cc2ncc1nccnc1n2,-1.24
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+COc2cnc1cncnc1n2,-1.589
+c2cnc1ncncc1n2,-0.906
+CC34CC(O)C1(F)C(CCC2=CC(=O)C=CC12C)C3CC(O)C4(O)C(=O)CO,-2.734
+CC(=O)OCC(=O)C3(O)C(CC4C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC34C)OC(C)=O ,-3.876
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+CC1CC2C3CCC4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,-3.4
+CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)C=CC1(C)C2C(O)CC34C ,-3.507
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+CC1CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC2(C)C1(O)C(=O)CO,-3.539
+CC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O)C(=O)COC(C)=O ,-3.933
+CC1CC2C3CCC(O)(C(=O)C)C3(C)CC(O)C2(F)C4(C)C=CC(=O)C=C14,-3.507
+O=C1N(COC(=O)CCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.153
+O=C1N(COC(=O)CCCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.84
+O=C1N(COC(=O)CCCCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-4.496
+O=C1NC(=O)C(N1)(c2ccccc2)c3ccccc3,-3.057
+O=C1N(COC(=O)CCCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-3.81
+O=C1N(COC(=O)C)C(=O)C(N1)(c2ccccc2)c3ccccc3,-2.723
+O=C1N(COC(=O)CC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-3.128
+O=C1N(COC(=O)CCC)C(=O)C(N1)(c2ccccc2)c3ccccc3,-3.469
+CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2ccc(F)c(Oc3ccccc3)c2,-6.84
+CC1(C)C(C=C(Br)Br)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-7.44
+CC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2,-6.775
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+CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,-6.15
+CC(C)=CC3C(C(=O)OCc2cccc(Oc1ccccc1)c2)C3(C)C ,-6.763
+CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O ,-3.419
+Cc1c[nH]c(=O)[nH]c1=O ,-0.78
+Fc1c[nH]c(=O)[nH]c1=O ,-0.792
+O=c1cc[nH]c(=O)[nH]1 ,-0.441
+CSCS(=O)CC(CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O,-1.57
+Cn1ccc(=O)[nH]c1=O,-0.375
+Cc1[nH]c(=O)n(c(=O)c1Cl)C(C)(C)C,-3.033
+OC3N=C(c1ccccc1)c2cc(Cl)ccc2NC3=O ,-3.517
+CN2C(=O)CN=C(c1ccccc1)c3cc(ccc23)N(=O)=O,-3.557
+O=C3CN=C(c1ccccc1)c2cc(ccc2N3)N(=O)=O,-3.473
+Clc1ccccc1C2=NCC(=O)Nc3ccc(cc23)N(=O)=O,-3.707
+CN2C(=O)CN=C(c1ccccc1)c3cc(Cl)ccc23,-4.05
+OC3N=C(c1ccccc1Cl)c2cc(Cl)ccc2NC3=O,-3.75
+CCN2c1ncccc1N(C)C(=O)c3cccnc23 ,-2.794
+CCN2c1ncccc1N(CC)C(=O)c3cccnc23 ,-3.125
+CCN2c1nc(C)cc(C(F)(F)F)c1NC(=O)c3cccnc23 ,-4.45
+CCN2c1nc(N(C)(CCO))ccc1NC(=O)c3cccnc23 ,-3.335
+CCN2c1nc(Cl)ccc1N(C)C(=O)c3cccnc23 ,-3.446
+CCN2c1nc(C)cc(C)c1NC(=O)c3cccnc23 ,-3.891
+Nc3ccc2cc1ccccc1cc2c3 ,-3.789
+Cc1c2ccccc2c(C)c3ccccc13,-5.228
+c3ccc2c(O)c1ccccc1cc2c3 ,-4.148
+Cc1ccc2cc3ccccc3cc2c1,-4.87
+Cc1c2ccccc2cc3ccccc13,-4.87
+c1ccc2cc3ccccc3cc2c1,-4.518
+Clc2ccc(Oc1ccc(cc1)N(=O)=O)c(Cl)c2,-5.361
+CCOC(=O)NCCOc2ccc(Oc1ccccc1)cc2,-4.662
+COc2ccc(Oc1ccc(NC(=O)N(C)C)cc1)cc2,-3.928
+Oc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl,-5.645
+CN(C)C(=O)Nc2ccc(Oc1ccc(Cl)cc1)cc2,-4.477
+O(c1ccccc1)c2ccccc2,-4.254
+c1ccc2c(c1)ccc3c4ccccc4ccc23,-5.568
+Cc1cc2c3ccccc3ccc2c4ccccc14,-5.931
+Nc3cc2c1ccccc1ccc2c4ccccc34 ,-4.849
+c1cccc2c3c(C)cc4ccccc4c3ccc12,-5.931
+Cc1c(C)c2c3ccccc3ccc2c4ccccc14,-6.265
+c2c(C)cc1nc(C)ccc1c2 ,-3.342
+Oc2ccc1ncccc1c2 ,-2.725
+Oc1cccc2ncccc12 ,-2.725
+Oc1cccc2cccnc12 ,-2.725
+c1ccc2ncccc2c1,-2.663
+CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C,-3.989
+CCCCc1c(C)nc(nc1O)N(C)C ,-3.57
+c1cncnc1,-0.884
+CN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C,-2.34
+CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C ,-3.493
+CCCC1CCCC1,-3.16
+C1CCCC1,-2.038
+CCCCCC1CCCC1,-3.869
+CC1CCCC1,-2.452
+CCOP(=S)(OCC)SC(CCl)N1C(=O)c2ccccc2C1=O,-5.026
+CCOP(=S)(OCC)SC(CCl)N2C(=O)c1ccccc1C2=O,-5.026
+O=C1NC(=O)c2ccccc12 ,-1.882
+CCOP(=S)(OCC)N2C(=O)c1ccccc1C2=O,-3.992
+Oc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)N(=O)=O,-5.032
+c1c(NC(=O)c2ccccc2(I))cccc1,-4.245
+Cc1cccc(C)c1NC(=O)c2cc(c(Cl)cc2O)S(N)(=O)=O,-3.642
+c1ccccc1NC(=O)c2c(O)cccc2,-3.782
+CCN2c1cc(Cl)ccc1NC(=O)c3cccnc23 ,-4.423
+CCN2c1cc(OC)cc(C)c1NC(=O)c3cccnc23 ,-4.228
+CCN2c1ccccc1N(C)C(=O)c3cccnc23 ,-3.471
+CCN2c1cc(N(C)C)cc(C)c1NC(=O)c3cccnc23 ,-4.408
+Cn1c(=O)n(C)c2nc[nH]c2c1=O,-1.452
+Cn1cnc2n(C)c(=O)[nH]c(=O)c12 ,-1.05
+Cn2c(=O)n(C)c1ncn(CC(O)CO)c1c2=O,-0.847
+Cn1cnc2n(C)c(=O)n(C)c(=O)c12,-1.498
+OC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl ,-4.156
+ClC2=C(Cl)C3(Cl)C1C=CCC1C2(Cl)C3(Cl)Cl ,-5.152
+ClC1C=CC2C1C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-5.26
+Nc1c(C)c[nH]c(=O)n1 ,-0.257
+Nc1cc[nH]c(=O)n1 ,0.051
+Nc1nc(=O)[nH]cc1F,-0.132
+Cc2c(N)c(=O)n(c1ccccc1)n2C,-1.192
+Cc1cc(=O)n(c2ccccc2)n1C,-1.733
+CN(C)c2c(C)n(C)n(c1ccccc1)c2=O ,-2.129
+ON=Cc1ccc(o1)N(=O)=O ,-1.843
+O=Cc1ccco1,-1.391
+c1ccoc1,-1.837
+CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 ,-4.076
+CC(=O)CCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3,-2.645
+CCCCC1C(=O)N(N(C1=O)c2ccc(O)cc2)c3ccccc3 ,-3.739
+C1CCOC1,-0.62
+CC1CCCO1,-1.034
+OCC1OC(O)(CO)C(O)C1O,0.471
+CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C,-3.184
+CNC(=O)Oc1cccc2CC(C)(C)Oc12,-3.05
+CCOC(=O)CCN(SN(C)C(=O)Oc1cccc2CC(C)(C)Oc21)C(C)C,-5.133
+OC1CCCCCCC1,-2.14
+C1CCCCCCC1,-3.355
+CN(C)C(=O)NC1CCCCCCC1,-2.629
+Cc1ccc2c(ccc3ccccc32)c1,-4.87
+c1ccc2c(c1)ccc3ccccc32,-4.518
+Cc1cccc2c1ccc3ccccc32,-4.87
+C(Cc1ccccc1)c2ccccc2,-4.301
+CCC(C(CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.854
+c1ccccc1C(O)C(O)c2ccccc2,-2.645
+CC1=CC(=O)CC(C)(C)C1 ,-2.015
+CC(=C)C1CC=C(C)C(=O)C1,-2.042
+CN(C)C(=O)OC1=CC(=O)CC(C)(C)C1 ,-2.304
+CC1=CCC(CC1)C(C)=C,-3.429
+C1CCC=CC1,-2.16
+CC1=CCCCC1,-2.574
+C1OC(O)C(O)C(O)C1O,0.601
+OCC1OC(O)C(O)C(O)C1O,0.501
+C1CCOCC1,-0.978
+O=C1NC(=O)NC(=O)C1(CC=C)c1ccccc1,-2.36
+CCC1(C(=O)NC(=O)NC1=O)c2ccccc2 ,-2.272
+O=C1NC(=O)NC(=O)C1(CC)c1ccccc1,-2.272
+c1ccccc1n2ncc(N)c(Br)c2(=O),-3.005
+CNc2cnn(c1cccc(c1)C(F)(F)F)c(=O)c2Cl,-4.029
+Nc2cnn(c1ccccc1)c(=O)c2Cl,-2.603
+CC12CCC3C(CCc4cc(O)ccc34)C2CCC1O,-4.138
+CC34CCC1C(CCc2cc(O)ccc12)C3CCC4(O)C#C ,-4.317
+CC34CCC1C(CCc2cc(O)ccc12)C3CC(O)C4O ,-3.858
+c2ccc1scnc1c2 ,-2.733
+CCOc2ccc1nc(sc1c2)S(N)(=O)=O ,-3.085
+Sc2nc1ccccc1s2 ,-3.411
+c1cc2ccc(OC)c(CC=C(C)(C))c2oc1=O ,-4.076
+CCOP(=S)(OCC)Oc2ccc1oc(=O)c(Cl)c(C)c1c2,-5.04
+O2c1ccccc1N(CC)C(=O)c3ccccc23 ,-3.784
+O2c1ccc(N)cc1N(C)C(=O)c3cc(C)ccc23 ,-3.125
+C1Cc2c3c1cccc3cc4c2ccc5ccccc54,-5.942
+c1cc(C)cc2c1c3cc4cccc5CCc(c45)c3cc2,-6.311
+Cc1ncc(N(=O)=O)n1CCO,-0.859
+Cc1ncc(N(=O)=O)n1CCO ,-0.859
+NS(=O)(=O)c2cc1c(NCNS1(=O)=O)cc2Cl ,-1.72
+NS(=O)(=O)c2cc1c(NC(NS1(=O)=O)C(Cl)Cl)cc2Cl ,-2.98
+CC2=CC(=O)c1ccccc1C2=O ,-2.667
+ClC(Cl)CC(=O)NC2=C(Cl)C(=O)c1ccccc1C2=O,-3.988
+CCCCc1c(C)nc(NCC)[nH]c1=O,-2.732
+Sc1nccc(=O)[nH]1 ,-0.992
+CC(=O)CC(c1ccccc1)c3c(O)c2ccccc2oc3=O ,-3.913
+CC(=O)CC(c1ccc(Cl)cc1)c2c(O)c3ccccc3oc2=O,-4.554
+CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CC(O)C5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,-5.312
+CC1OC(CC(O)C1O)OC2C(O)CC(OC2C)OC8C(O)CC(OC7CCC3(C)C(CCC4C3CCC5(C)C(CCC45O)C6=CC(=O)OC6)C7)OC8C ,-6.114
+Cc1c[nH]c2ccccc12 ,-2.981
+c2ccc1[nH]ccc1c2,-2.654
+CCOP(=S)(OCC)SCn1c(=O)oc2cc(Cl)ccc12,-5.024
+Clc2ccc1oc(=O)[nH]c1c2,-2.679
+NC(=O)NC1NC(=O)NC1=O ,0.652
+O=C1CNC(=O)N1 ,0.603
+CC12CC(=O)C3C(CCC4=CC(=O)CCC34C)C2CCC1(O)C(=O)CO,-2.893
+CC(=O)OCC(=O)C3(O)CCC4C2CCC1=CC(=O)CCC1(C)C2C(=O)CC34C ,-3.426
+c3ccc2nc1ccccc1cc2c3,-3.846
+Nc2cccc3nc1ccccc1cc23 ,-3.542
+C1CCCCCC1,-2.916
+OC1CCCCCC1,-1.7

dataset/physical_chemistry/esol/esol_val.csv

@@ -0,0 +1,114 @@
+smiles,ESOL predicted log solubility in mols per litre
+Nc1ncnc2nc[nH]c12 ,-1.255
+Nc1nc(O)nc2nc[nH]c12 ,-1.74
+Fc1cccc(F)c1C(=O)NC(=O)Nc2cc(Cl)c(F)c(Cl)c2F ,-5.462
+Fc1cccc(F)c1C(=O)NC(=O)Nc2ccc(Cl)cc2,-4.692
+CC(=O)OC3(CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C)C(C)=O ,-4.417
+CC(=O)C3(C)CCC4C2C=C(C)C1=CC(=O)CCC1(C)C2CCC34C,-4.593
+CC34CCC1C(CCC2CC(O)CCC12C)C3CCC4=O,-3.882
+CC12CCC(O)CC1CCC3C2CCC4(C)C3CCC4=O,-3.882
+CCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C,-3.76
+Nc1nc[nH]n1,-0.674
+CC12CCC(CC1)C(C)(C)O2 ,-2.579
+CC12CCC(CC1)C(C)(C)O2,-2.579
+Nc1ccc(cc1)S(=O)(=O)c2ccc(N)cc2,-2.464
+Cc1cc(ccc1NS(=O)(=O)C(F)(F)F)S(=O)(=O)c2ccccc2,-4.945
+CC(C)Oc1cc(c(Cl)cc1Cl)n2nc(oc2=O)C(C)(C)C,-5.265
+CN(C)C(=O)Nc1ccc(c(Cl)c1)n2nc(oc2=O)C(C)(C)C,-3.831
+c1ccnnc1,-0.619
+CCN(CC)C(=O)CSc1ccc(Cl)nn1,-2.231
+O2c1cc(C)ccc1N(C)C(=O)c3cc(N)cnc23 ,-3.049
+O2c1ccccc1N(C)C(=O)c3cccnc23 ,-2.771
+Oc2ccc1CCCCc1c2 ,-3.086
+C1CCc2ccccc2C1,-3.447
+CCCC(C)C1(CC=C)C(=O)NC(=S)NC1=O ,-3.063
+CCCC(C)C1(CC)C(=O)NC(=S)NC1=O ,-2.96
+CC(C)C1CCC(C)CC1=O,-2.516
+O=C1CCCCC1,-0.996
+CC1(C)C2CCC1(C)C(=O)C2,-2.158
+CC2(C)C1CCC(C)(C1)C2=O,-2.158
+Cc1cccc2c1Cc3ccccc32,-4.478
+C1c2ccccc2c3ccccc13,-4.125
+COC(=O)Nc1cccc(OC(=O)Nc2cccc(C)c2)c1,-4.229
+CCOC(=O)Nc2cccc(OC(=O)Nc1ccccc1)c2 ,-4.182
+NS(=O)(=O)c1cc(ccc1Cl)C2(O)NC(=O)c3ccccc23,-2.564
+COP(=S)(OC)Oc1ccc(Sc2ccc(OP(=S)(OC)OC)cc2)cc1,-6.678
+O=C1NC(=O)C(=O)N1 ,1.091
+CC1=C(C(=O)Nc2ccccc2)S(=O)(=O)CCO1,-2.169
+O=C1c2ccccc2C(=O)c3ccccc13,-3.34
+Cc1cc(no1)C(=O)NNCc2ccccc2,-2.251
+CC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2,-4.132
+N(Nc1ccccc1)c2ccccc2 ,-3.492
+O=C(c1ccccc1)c2ccccc2,-3.612
+Oc2cc(O)c1C(=O)CC(Oc1c2)c3ccc(O)c(O)c3,-3.152
+O=C2NC(=O)C1(CCCCCCC1)C(=O)N2,-2.284
+O=C(C=CC=Cc2ccc1OCOc1c2)N3CCCCC3,-3.659
+COC1=CC(=O)CC(C)C13Oc2c(Cl)c(OC)cc(OC)c2C3=O,-3.328
+C1CCC=CCC1,-2.599
+COC(=O)c1ccccc1OC2OC(COC3OCC(O)C(O)C3O)C(O)C(O)C2O,-1.493
+ClC1CC2C(C1Cl)C3(Cl)C(=C(Cl)C2(Cl)C3(Cl)Cl)Cl,-6.039
+CC(=O)SC4CC1=CC(=O)CCC1(C)C5CCC2(C)C(CCC23CCC(=O)O3)C45,-3.842
+c1c(O)C2C(=O)C3cc(O)ccC3OC2cc1(OC),-1.292
+C2c1ccccc1N(CCF)C(=O)c3ccccc23 ,-3.663
+CC45CCC2C(CCC3CC1SC1CC23C)C4CCC5O,-4.545
+OCC2OC(OC1(CO)OC(CO)C(O)C1O)C(O)C(O)C2O ,0.31
+N(=Nc1ccccc1)c2ccccc2,-4.034
+C1c2ccccc2c3ccc4ccccc4c13,-5.189
+O=C1NCCN1c2ncc(s2)N(=O)=O,-1.948
+c1ccc2c(c1)c3cccc4ccc5cccc2c5c43,-6.007
+C1CCC2CCCCC2C1,-3.715
+CCCCNC(=O)n1c(NC(=O)OC)nc2ccccc12,-2.902
+ClC1(C2(Cl)C3(Cl)C4(Cl)C5(Cl)C1(Cl)C3(Cl)Cl)C5(Cl)C(Cl)(Cl)C24Cl,-6.155
+O=C2NC(=O)C1(CCCC1)C(=O)N2,-0.966
+O=C1N(C2CCC(=O)NC2=O)C(=O)c3ccccc13,-1.944
+Cc2cccc3sc1nncn1c23 ,-2.868
+C1C=CCC=C1,-1.842
+COC(=O)Nc2nc1ccc(cc1[nH]2)C(=O)c3ccccc3,-4.118
+CC34CCC1C(CCC2=CC(=O)CCC12C)C3CCC4=O,-3.393
+OC(CC(c1ccccc1)c3c(O)c2ccccc2oc3=O)c4ccc(cc4)c5ccc(Br)cc5 ,-7.877
+c2ccc1NCCc1c2 ,-2.195
+OC(C1=CC2C5C(C1C2=C(c3ccccc3)c4ccccn4)C(=O)NC5=O)(c6ccccc6)c7ccccn7 ,-4.238
+CC34CCC1C(CCC2CC(=O)CCC12C)C3CCC4O ,-3.882
+Nc2nc1[nH]cnc1c(=O)[nH]2 ,-0.67
+CC5(C)OC4CC3C2CCC1=CC(=O)C=CC1(C)C2(F)C(O)CC3(C)C4(O5)C(=O)CO ,-3.928
+c2ccc1[nH]ncc1c2 ,-2.34
+CCN(Cc1c(F)cccc1Cl)c2c(cc(cc2N(=O)=O)C(F)(F)F)N(=O)=O,-6.584
+NS(=O)(=O)c2cc1c(N=CNS1(=O)=O)cc2Cl ,-1.752
+O=C2NC(=O)C1(CCCCCC1)C(=O)N2 ,-1.844
+CC=C(C(=CC)c1ccc(O)cc1)c2ccc(O)cc2,-4.775
+c1ccc2c(c1)c3ccccc3c4ccccc24,-5.568
+CC1(OC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2)C=C,-4.377
+NS(=O)(=O)c3cc2c(NC(Cc1ccccc1)NS2(=O)=O)cc3C(F)(F)F,-3.741
+O=c2[nH]c(=O)c1[nH]c(=O)[nH]c1[nH]2 ,-0.541
+C1c2ccccc2c3cc4ccccc4cc13,-5.189
+CC(C)NC(=O)N1CC(=O)N(C1=O)c2cc(Cl)cc(Cl)c2,-4.004
+O=C2NC(=O)C1(CCCCC1)C(=O)N2,-1.405
+c1ccc2cc3cc4ccccc4cc3cc2c1,-5.568
+CCN2c1ncccc1N(C)C(=S)c3cccnc23 ,-3.411
+O=C1CCC(=O)N1,0.282
+c1ccc2c(c1)[nH]c3ccccc32,-3.836
+c2ccc1nc(ccc1c2)c4ccc3ccccc3n4 ,-4.903
+c1cc(O)c(O)c2OCC3(O)CC4=CC(=O)C(O)=CC4=C3c21,-1.795
+c1ccc2c3c(ccc2c1)c4cccc5cccc3c45,-6.007
+COc2c1occc1c(OC)c3c(=O)cc(C)oc23 ,-3.603
+Clc1ccc(CN(C2CCCC2)C(=O)Nc3ccccc3)cc1,-5.126
+c1ccc2c(c1)cnc3ccccc23 ,-3.713
+c1cC2C(=O)NC(=O)C2cc1,-0.636
+COc2cc1c(N)nc(nc1c(OC)c2OC)N3CCN(CC3)C(=O)OCC(C)(C)O ,-3.958
+CC1(C)C2CCC1(C)C(O)C2,-2.423
+CCCC1C(=O)N3N(C1=O)c2cc(C)ccc2N=C3N(C)C ,-2.9
+C1(=O)NC(=O)NC(=O)C1(O)C2(O)C(=O)NC(=O)NC2(=O),0.919
+C1CC=CC1,-1.72
+CCC2NC(=O)c1cc(c(Cl)cc1N2)S(N)(=O)=O,-2.184
+OC(c1ccc(Cl)cc1)(c2cncnc2)c3ccccc3Cl,-4.108
+O=c1[nH]cnc2[nH]ncc12 ,-0.84
+c1cc2ccc3ccc4ccc5ccc6ccc1c7c2c3c4c5c67,-6.885
+CN(C)C(=O)NC1CC2CC1C3CCCC23,-2.47
+c1c(OC)c(OC)C2C(=O)OCC2c1,-0.825
+c1cc2ccc3ccc4ccc5cccc6c(c1)c2c3c4c56,-6.446
+CC12CC2(C)C(=O)N(C1=O)c3cc(Cl)cc(Cl)c3,-3.464
+CC34CCC1C(CC=C2CC(O)CCC12C)C3CCC4=O,-3.564
+O=C1NC(=O)C(=O)C(=O)N1 ,0.436
+OC(Cn1cncn1)(Cn2cncn2)c3ccc(F)cc3F ,-2.418
+FC(F)(F)c1cccc(c1)N2CC(CCl)C(Cl)C2=O,-4.749
+CC1(C)CON(Cc2ccccc2Cl)C1=O,-3.077

dataset/physical_chemistry/freesolv/freesolv_test.csv

@@ -0,0 +1,66 @@
+iupac,smiles,expt,calc
+2-methylpentan-2-ol,CCCC(C)(C)O,-3.92,-2.779
+ethion,CCOP(=S)(OCC)SCSP(=S)(OCC)OCC,-6.1,-10.644
+"penta-1,4-diene",C=CCC=C,0.93,2.357
+2-hydroxybenzaldehyde,c1ccc(c(c1)C=O)O,-4.68,-8.809
+simazine,CCNc1nc(nc(n1)Cl)NCC,-10.22,-10.914
+"1,1-difluoroethane",CC(F)F,-0.11,0.226
+ethanamine,CCN,-4.5,-3.156
+3-methoxyphenol,COc1cccc(c1)O,-7.66,-6.969
+imidazole,c1cnc[nH]1,-9.63,-7.972
+3-hydroxybenzonitrile,c1cc(cc(c1)O)C#N,-9.65,-7.739
+4-chlorophenol,c1cc(ccc1O)Cl,-7.03,-5.373
+[(2S)-butan-2-yl] nitrate,CC[C@H](C)O[N+](=O)[O-],-1.82,-1.864
+"1,4-dichloro-2-phenyl-benzene",c1ccc(cc1)c2cc(ccc2Cl)Cl,-2.46,-1.903
+cyclopropane,C1CC1,0.75,2.485
+propyl formate,CCCOC=O,-2.48,-3.699
+"1,4-dimethylpiperazine",CN1CCN(CC1)C,-7.58,-7.874
+"N,N-diethylethanamine",CCN(CC)CC,-3.22,-1.955
+"3,4-dimethylpyridine",Cc1ccncc1C,-5.22,-3.201
+2-methoxypropane,CC(C)OC,-2.01,-0.657
+"1,2,3,4,6,7,8,9-octachlorodibenzo-p-dioxin",c12c(c(c(c(c1Cl)Cl)Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.53,-1.147
+4-chlorophenyl)sulfanylmethylsulfanyl-diethoxy-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)SCSc1ccc(cc1)Cl,-6.5,-7.024
+"3-(dimethoxyphosphinothioylsulfanylmethyl)-1,2,3-benzotriazin-4-one",COP(=S)(OC)SCn1c(=O)c2ccccc2nn1,-10.03,-14.106
+hexan-1-ol,CCCCCCO,-4.4,-3.0
+naphthalene,c1ccc2ccccc2c1,-2.4,-3.213
+N-isopropylpropan-2-amine,CC(C)NC(C)C,-3.22,-1.985
+heptan-1-amine,CCCCCCCN,-3.79,-2.554
+"(1R)-2,2,2-trichloro-1-dimethoxyphosphoryl-ethanol",COP(=O)([C@H](C(Cl)(Cl)Cl)O)OC,-12.74,-13.424
+butane-1-thiol,CCCCS,-0.99,-0.174
+"2,6-dichlorosyringaldehyde",COc1c(c(c(c(c1Cl)C=O)Cl)OC)O,-8.68,-9.846
+benzyl chloride,c1ccc(cc1)CCl,-1.93,-1.742
+methylcyclohexane,CC1CCCCC1,1.7,1.679
+alachlor,CCc1cccc(c1N(COC)C(=O)CCl)CC,-8.21,-6.851
+iodobenzene,c1ccc(cc1)I,-1.74,-1.057
+chlorobenzene,c1ccc(cc1)Cl,-1.12,-0.475
+heptanal,CCCCCCC=O,-2.67,-2.704
+2-nitroaniline,c1ccc(c(c1)N)[N+](=O)[O-],-7.37,-7.66
+methylsulfinylmethane,CS(=O)C,-9.28,-8.243
+"1,1,2,2-tetrachloroethane",C(C(Cl)Cl)(Cl)Cl,-2.37,-0.534
+1-bromoheptane,CCCCCCCBr,0.34,1.223
+1-cyclopropylethanone,CC(=O)C1CC1,-4.61,-3.043
+pyrrole,c1cc[nH]c1,-4.78,-4.014
+diflunisal,c1cc(c(cc1c2ccc(cc2F)F)C(=O)O)O,-9.4,-6.613
+"1,4-dimethylcyclohexane",CC1CCC(CC1)C,2.11,1.918
+"(2R,5R)-2-methyl-5-(1-methylethenyl)-cyclohexanone",C[C@@H]1CC[C@H](CC1=O)C(=C)C,-3.75,-3.344
+ketoprofen,C[C@@H](c1cccc(c1)C(=O)c2ccccc2)C(=O)O,-10.78,-17.242
+2-methylpent-1-ene,CCCC(=C)C,1.47,2.486
+"1,4-dimethylnaphthalene",Cc1ccc(c2c1cccc2)C,-2.82,-3.081
+methyldisulfanylmethane,CSSC,-1.83,-0.093
+propyl acetate,CCCOC(=O)C,-2.79,-3.486
+ethyldisulfanylethane,CCSSCC,-1.64,-0.979
+pentan-2-one,CCCC(=O)C,-3.52,-3.166
+diethoxy-(ethylsulfanylmethylsulfanyl)-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)SCSCC,-4.37,-6.427
+1-(4-pyridyl)ethanone,CC(=O)c1ccncc1,-7.62,-7.566
+2-methylprop-1-ene,CC(=C)C,1.16,2.327
+1-butoxybutane,CCCCOCCCC,-0.83,0.139
+3-methylhexane,CCC[C@H](C)CC,2.71,2.81
+naproxen,C[C@@H](c1ccc2cc(ccc2c1)OC)C(=O)O,-10.21,-12.199
+methanethiol,CS,-1.2,-0.273
+chloroethane,CCCl,-0.63,0.775
+methyl propanoate,CCC(=O)OC,-2.93,-3.652
+oct-1-ene,CCCCCCC=C,1.92,2.895
+1-propoxypropane,CCCOCCC,-1.16,-0.004
+isobutylbenzene,CC(C)Cc1ccccc1,0.16,-0.257
+2-methoxyphenol,COc1ccccc1O,-5.94,-4.746
+1-chloroheptane,CCCCCCCCl,0.29,1.467

dataset/physical_chemistry/freesolv/freesolv_train.csv

@@ -0,0 +1,513 @@
+iupac,smiles,expt,calc
+"4-methoxy-N,N-dimethyl-benzamide",CN(C)C(=O)c1ccc(cc1)OC,-11.01,-9.625
+methanesulfonyl chloride,CS(=O)(=O)Cl,-4.87,-6.219
+2-ethylpyrazine,CCc1cnccn1,-5.45,-5.809
+heptan-1-ol,CCCCCCCO,-4.21,-2.917
+"3,5-dimethylphenol",Cc1cc(cc(c1)O)C,-6.27,-5.444
+"2,3-dimethylbutane",CC(C)C(C)C,2.34,2.468
+"1,2-dimethylcyclohexane",C[C@@H]1CCCC[C@@H]1C,1.58,1.685
+butan-2-ol,CC[C@H](C)O,-4.62,-3.145
+dibromomethane,C(Br)Br,-1.96,-0.405
+2-ethylpyridine,CCc1ccccn1,-4.33,-3.31
+ethyl pentanoate,CCCCC(=O)OCC,-2.49,-3.11
+benzenethiol,c1ccc(cc1)S,-2.55,-1.501
+indane,c1ccc2c(c1)CCC2,-1.46,-1.752
+ethoxybenzene,CCOc1ccccc1,-2.22,-2.254
+4-bromophenol,c1cc(ccc1O)Br,-5.85,-5.833
+"2,2-dimethylpentane",CCCC(C)(C)C,2.88,2.686
+2-acetoxyethyl acetate,CC(=O)OCCOC(=O)C,-6.34,-8.292
+methyl cyclopropanecarboxylate,COC(=O)C1CC1,-4.1,-3.604
+benzonitrile,c1ccc(cc1)C#N,-4.1,-3.238
+pentanenitrile,CCCCC#N,-3.52,-2.147
+2-methylpropan-2-ol,CC(C)(C)O,-4.47,-3.288
+"2,4-dimethylpentan-3-one",CC(C)C(=O)C(C)C,-2.74,-2.629
+propanal,CCC=O,-3.43,-3.148
+"N,N-dimethylformamide",CN(C)C=O,-7.81,-6.932
+p-xylene,Cc1ccc(cc1)C,-0.8,-0.658
+"2-(2,3-dimethylphenyl)aminobenzoic acid",Cc1cccc(c1C)Nc2ccccc2C(=O)O,-6.78,-7.665
+"N,N-dimethylbenzamide",CN(C)C(=O)c1ccccc1,-9.29,-8.113
+N-ethylethanamine,CCNCC,-4.07,-2.986
+4-tert-butylphenol,CC(C)(C)c1ccc(cc1)O,-5.91,-5.543
+isopentyl formate,CC(C)CCOC=O,-2.13,-3.414
+decan-1-ol,CCCCCCCCCCO,-3.64,-2.446
+ethyl propanoate,CCC(=O)OCC,-2.68,-3.221
+nonane,CCCCCCCCC,3.13,3.221
+N-methylacetamide,CC(=O)NC,-10.0,-8.276
+non-1-ene,CCCCCCCC=C,2.06,2.995
+naphthalen-2-ol,c1ccc2cc(ccc2c1)O,-8.11,-7.849
+"1,2,4-trichlorobenzene",c1cc(c(cc1Cl)Cl)Cl,-1.12,-0.117
+"(2R,3R,4R,5R)-Hexan-1,2,3,4,5,6-hexol",C([C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O,-23.62,-18.162
+methyl butanoate,CCCC(=O)OC,-2.83,-3.552
+azetidine,C1CNC1,-5.56,-3.861
+N-propylpropan-1-amine,CCCNCCC,-3.65,-2.233
+aniline,c1ccc(cc1)N,-5.49,-5.543
+tetrafluoromethane,C(F)(F)(F)F,3.12,2.489
+2-methylbutan-1-ol,CC[C@@H](C)CO,-4.42,-2.995
+2-iodophenol,c1ccc(c(c1)O)I,-6.2,-3.221
+"2,6-dimethoxyphenol",COc1cccc(c1O)OC,-6.96,-7.393
+but-1-yne,CCC#C,-0.16,0.284
+trifluoromethylbenzene,c1ccc(cc1)C(F)(F)F,-0.25,-0.57
+"2,3-dichlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3cc(c(cc3O2)Cl)Cl,-3.56,-3.59
+octan-1-amine,CCCCCCCCN,-3.65,-2.589
+ammonia,N,-4.29,-4.018
+"1,2-bis(trifluoromethyl)benzene",c1ccc(c(c1)C(F)(F)F)C(F)(F)F,1.07,-1.441
+methyl paraben,COC(=O)c1ccc(cc1)O,-9.51,-9.785
+pentylbenzene,CCCCCc1ccccc1,-0.23,-0.094
+5-Amino-4-chloro-2-phenylpyridazin-3(2H)-one,c1ccc(cc1)n2c(=O)c(c(cn2)N)Cl,-16.43,-16.039
+butadiene,C=CC=C,0.56,1.955
+"N,N-dimethylmethanamine",CN(C)C,-3.2,-2.636
+hexanamide,CCCCCC(=O)N,-9.31,-8.103
+"1-(2-hydroxyethylamino)-9,10-anthraquinone",c1ccc2c(c1)C(=O)c3cccc(c3C2=O)NCCO,-14.21,-13.599
+2-(nitrooxy)ethan-1-ol,C(CO[N+](=O)[O-])O,-8.18,-6.676
+octan-2-one,CCCCCCC(=O)C,-2.88,-2.758
+1-methylpiperazine,CN1CCNCC1,-7.77,-8.173
+"9,10-dihydroanthracene",c1ccc2c(c1)Cc3ccccc3C2,-3.78,-4.304
+"1,1-dichloroethane",CC(Cl)Cl,-0.84,0.187
+acenaphthene,c1cc2cccc3c2c(c1)CC3,-3.15,-4.198
+1-bromooctane,CCCCCCCCBr,0.52,1.352
+5-bromouracil,c1c(c(=O)[nH]c(=O)[nH]1)Br,-18.17,-17.298
+n-butane,CCCC,2.1,2.588
+chloromethane,CCl,-0.55,0.764
+1-bromo-2-methyl-propane,CC(C)CBr,-0.03,0.756
+2-isopropylsulfanylpropane,CC(C)SC(C)C,-1.21,0.14
+heptane,CCCCCCC,2.67,2.925
+bromacil,CC[C@H](C)n1c(=O)c(c([nH]c1=O)C)Br,-9.73,-14.496
+diiodomethane,C(I)I,-2.49,-1.882
+"N,N-dipropyl(propylsulfanyl)formamide",CCCN(CCC)C(=O)SCCC,-4.13,-4.569
+nitromethane,C[N+](=O)[O-],-4.02,-2.075
+methoxyethane,CCOC,-2.1,-0.71
+"2-chloro-1,1,1-trimethoxy-ethane",COC(CCl)(OC)OC,-4.59,-3.638
+isobutane,CC(C)C,2.3,2.535
+3-methylbutanoic acid,CC(C)CC(=O)O,-6.09,-8.844
+"2-chloro-1-(2,4-dichlorophenyl)ethenyl diethyl phosphate",CCOP(=O)(OCC)O/C(=C/Cl)/c1ccc(cc1Cl)Cl,-7.07,-9.029
+1-chloropropane,CCCCl,-0.33,0.973
+1-propylsulfanylpropane,CCCSCCC,-1.28,0.64
+hexan-3-ol,CCC[C@H](CC)O,-4.06,-2.585
+acetonitrile,CC#N,-3.88,-2.789
+"N-methyl-N-(2,2,2-trifluoroethyl)aniline",CN(CC(F)(F)F)c1ccccc1,-1.92,-3.964
+"2-chloro-2-(difluoromethoxy)-1,1,1-trifluoro-ethane",[C@@H](C(F)(F)F)(OC(F)F)Cl,0.1,-1.156
+"hexa-1,5-diene",C=CCCC=C,1.01,2.487
+m-xylene,Cc1cccc(c1)C,-0.83,-0.697
+methyl acetate,CC(=O)OC,-3.13,-3.83
+trimethoxymethylbenzene,COC(c1ccccc1)(OC)OC,-4.04,-5.559
+ethyl benzoate,CCOC(=O)c1ccccc1,-3.64,-4.597
+propanethiol,CCCS,-1.1,-0.182
+heptan-2-one,CCCCCC(=O)C,-3.04,-2.945
+carbofuran,CC1(Cc2cccc(c2O1)OC(=O)NC)C,-9.61,-11.126
+benzyl bromide,c1ccc(cc1)CBr,-2.38,-1.853
+ethyl hexanoate,CCCCCC(=O)OCC,-2.23,-2.929
+4-methylmorpholine,CN1CCOCC1,-6.32,-5.774
+"1,2,4,5-tetrachloro-3-(3,4-dichlorophenyl)benzene",c1cc(c(cc1c2c(c(cc(c2Cl)Cl)Cl)Cl)Cl)Cl,-4.38,-0.705
+caffeine,Cn1cnc2c1c(=O)n(c(=O)n2C)C,-12.64,-17.621
+N-methylmethanamine,CNC,-4.29,-2.991
+"1,1,2,3,3,3-hexafluoroprop-1-ene",C(=C(F)F)(C(F)(F)F)F,2.93,2.305
+piperidine,C1CCNCC1,-5.11,-3.873
+phenanthrene,c1ccc2c(c1)ccc3c2cccc3,-3.88,-5.264
+iodomethane,CI,-0.89,-0.641
+"3,5-dichloro-2,6-dimethoxyphenol",COc1c(cc(c(c1O)OC)Cl)Cl,-6.44,-5.98
+"(E)-1,2-dichloroethylene",C(=C/Cl)\Cl,-0.78,1.024
+n-pentane,CCCCC,2.3,2.673
+butanenitrile,CCCC#N,-3.64,-2.287
+2-isobutylpyrazine,CC(C)Cc1cnccn1,-5.04,-5.495
+"1,2,3,4-tetrachloro-5-phenyl-benzene",c1ccc(cc1)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.48,-1.31
+"2,3-dimethylpentane",CC[C@@H](C)C(C)C,2.52,2.625
+4-methylpentan-2-ol,C[C@H](CC(C)C)O,-3.73,-2.907
+"1,2,3,4-tetrachloro-5-(3,4,5-trichlorophenyl)benzene",c1c(cc(c(c1Cl)Cl)Cl)c2cc(c(c(c2Cl)Cl)Cl)Cl,-3.17,-0.822
+"1,1-dichloroethylene",C=C(Cl)Cl,0.25,1.108
+2-methylpropan-1-ol,CC(C)CO,-4.5,-3.13
+propyl propanoate,CCCOC(=O)CC,-2.44,-2.453
+hexachloroethane,C(C(Cl)(Cl)Cl)(Cl)(Cl)Cl,-0.64,0.885
+methylsulfanylbenzene,CSc1ccccc1,-2.73,-1.325
+2-ethylphenol,CCc1ccccc1O,-5.66,-4.768
+2-chloro-2-methyl-propane,CC(C)(C)Cl,1.09,0.826
+isoprene,CC(=C)C=C,0.68,1.824
+1-isopropyl-4-methyl-benzene,Cc1ccc(cc1)C(C)C,-0.68,-0.456
+1-methylimidazole,Cn1ccnc1,-8.41,-6.282
+ethylene glycol,C(CO)O,-9.3,-7.266
+6-chlorouracil,c1c(=O)[nH]c(=O)[nH]c1Cl,-15.83,-15.128
+2-chlorodibenzo-p-dioxin,c1ccc2c(c1)Oc3ccc(cc3O2)Cl,-3.1,-4.054
+hexanoic acid,CCCCCC(=O)O,-6.21,-7.878
+"2,4-dimethylpyridine",Cc1ccnc(c1)C,-4.86,-3.282
+cyclohexene,C1CCC=CC1,0.14,1.175
+"1,2,3,4-tetrachloro-5-(3,4-dichlorophenyl)benzene",c1cc(c(cc1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl,-3.04,-1.083
+quinone,C1=CC(=O)C=CC1=O,-6.5,-6.96
+methyl 2-chloroacetate,COC(=O)CCl,-4.0,-3.816
+butanal,CCCC=O,-3.18,-3.044
+ethylbenzene,CCc1ccccc1,-0.79,-0.606
+"1,1,2-trichloroethylene",C(=C(Cl)Cl)Cl,-0.44,0.818
+cyanuric acid,c1(=O)[nH]c(=O)[nH]c(=O)[nH]1,-18.06,-21.762
+2-chloropyridine,c1ccnc(c1)Cl,-4.39,-3.873
+3-chloroprop-1-ene,C=CCCl,-0.57,0.944
+1-(p-tolyl)ethanone,Cc1ccc(cc1)C(=O)C,-4.7,-4.91
+formaldehyde,C=O,-2.75,-3.155
+1-pyrrolidin-1-ylethanone,CC(=O)N1CCCC1,-9.8,-7.831
+"1,1,1-trimethoxyethane",CC(OC)(OC)OC,-4.42,-3.7
+butylbenzene,CCCCc1ccccc1,-0.4,-0.227
+"N,N-dimethylaniline",CN(C)c1ccccc1,-3.45,-4.426
+"1,2,3,4,5-pentachloro-6-(2,3,4,5,6-pentachlorophenyl)benzene",c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)c2c(c(c(c(c2Cl)Cl)Cl)Cl)Cl,-2.98,0.76
+"1,1,2-trichloroethane",C(C(Cl)Cl)Cl,-1.99,-0.384
+N-methylaniline,CNc1ccccc1,-4.69,-5.719
+isopropyl acetate,CC(C)OC(=O)C,-2.64,-3.371
+benzene,c1ccccc1,-0.9,-0.806
+"1,2,3-trichlorobenzene",c1cc(c(c(c1)Cl)Cl)Cl,-1.24,-0.51
+"1,2,4-trichlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3c(cc(c(c3O2)Cl)Cl)Cl,-4.05,-3.16
+"2,3-dimethylbuta-1,3-diene",CC(=C)C(=C)C,0.4,1.862
+hex-1-ene,CCCCC=C,1.58,2.628
+hydrogen sulfide,S,-0.7,-1.135
+"2-N-ethyl-6-(methylsulfanyl)-4-N-(propan-2-yl)-1,3,5-triazine-2,4-diamine",CCNc1nc(nc(n1)SC)NC(C)C,-7.65,-10.552
+butyl paraben,CCCCOC(=O)c1ccc(cc1)O,-8.72,-8.771
+hexyl acetate,CCCCCCOC(=O)C,-2.26,-2.219
+cyclopentanone,C1CCC(=O)C1,-4.7,-3.889
+pentanoic acid,CCCCC(=O)O,-6.16,-9.053
+bromoethane,CCBr,-0.74,0.487
+"2,6-dimethylnaphthalene",Cc1ccc2cc(ccc2c1)C,-2.63,-2.848
+1-chloro-2-phenyl-benzene,c1ccc(cc1)c2ccccc2Cl,-2.69,-2.508
+1-methylcyclohexene,CC1=CCCCC1,0.67,1.338
+hexyl nitrate,CCCCCCO[N+](=O)[O-],-1.66,-1.596
+bromoform,C(Br)(Br)Br,-2.13,-0.531
+4-ethylphenol,CCc1ccc(cc1)O,-6.13,-5.453
+2-propoxyethanol,CCCOCCO,-6.4,-3.94
+5-iodouracil,c1c(c(=O)[nH]c(=O)[nH]1)I,-18.72,-17.742
+butyric acid,CCCC(=O)O,-6.35,-9.434
+"1,1,1-trifluoro-2,2,2-trimethoxyethane",COC(C(F)(F)F)(OC)OC,-0.8,-2.319
+"(2S,3R,4S,5R)-oxane-2,3,4,5-tetrol",C1[C@H]([C@@H]([C@H]([C@H](O1)O)O)O)O,-20.52,-14.148
+bromo-trifluoro-methane,C(F)(F)(F)Br,1.79,1.564
+butan-1-ol,CCCCO,-4.72,-3.232
+fluorobenzene,c1ccc(cc1)F,-0.8,-0.041
+ethyl acetate,CCOC(=O)C,-2.94,-3.745
+isobutyl 2-methylpropanoate,CC(C)COC(=O)C(C)C,-1.69,-2.58
+heptachlor,C1=C[C@@H]([C@@H]2[C@H]1[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-2.55,-0.974
+pentan-3-one,CCC(=O)CC,-3.41,-3.05
+"methyl 2,2,2-trifluoroacetate",COC(=O)C(F)(F)F,-1.1,-1.353
+"1,2,3,4-tetrachloro-5-(2,3,4-trichlorophenyl)benzene",c1cc(c(c(c1c2cc(c(c(c2Cl)Cl)Cl)Cl)Cl)Cl)Cl,-4.4,-0.805
+acetylsalicylic acid,CC(=O)Oc1ccccc1C(=O)O,-9.94,-9.399
+"3,3-dimethylbutan-2-one",CC(=O)C(C)(C)C,-3.11,-3.234
+4-ethylpyridine,CCc1ccncc1,-4.73,-3.19
+"2,7-dichlorodibenzo-p-dioxin",c1cc2c(cc1Cl)Oc3ccc(cc3O2)Cl,-3.67,-3.321
+methylcyclopentane,CC1CCCC1,1.59,1.785
+2-methyltetrahydrofuran,C[C@H]1CCCO1,-3.3,-1.984
+naphthalen-1-yl N-methylcarbamate,CNC(=O)Oc1cccc2c1cccc2,-9.45,-10.436
+anthracene,c1ccc2cc3ccccc3cc2c1,-3.95,-5.187
+dichloromethane,C(Cl)Cl,-1.31,0.038
+"methyl 2,2-dimethylpropanoate",CC(C)(C)C(=O)OC,-2.4,-3.304
+trichloro(nitro)methane,C([N+](=O)[O-])(Cl)(Cl)Cl,-1.45,-0.379
+sulfolane,C1CC[S+2](C1)([O-])[O-],-8.61,-9.624
+"2,6-dimethylphenol",Cc1cccc(c1O)C,-5.26,-4.308
+"1,4-diamino-9,10-anthracenedione",c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)N)N,-11.85,-15.252
+nonan-2-one,CCCCCCCC(=O)C,-2.49,-2.563
+butan-1-amine,CCCCN,-4.24,-2.961
+ethyl butanoate,CCCC(=O)OCC,-2.49,-3.381
+4-methylaniline,Cc1ccc(cc1)N,-5.57,-5.494
+1-iodohexane,CCCCCCI,0.08,0.043
+"1,1,2-trichloro-1,2,2-trifluoro-ethane",C(C(F)(Cl)Cl)(F)(F)Cl,1.77,1.691
+trimethyl phosphate,COP(=O)(OC)OC,-8.7,-10.642
+"1,3-dichlorobenzene",c1cc(cc(c1)Cl)Cl,-0.98,-0.11
+"1,3-dimethylnaphthalene",Cc1cc(c2ccccc2c1)C,-2.47,-2.995
+chlorpyrifos,CCOP(=S)(OCC)Oc1c(cc(c(n1)Cl)Cl)Cl,-5.04,-9.625
+"2-chloro-1,1,1-trifluoro-ethane",C(C(F)(F)F)Cl,0.06,0.233
+ethylene,C=C,1.28,2.328
+1-iodopentane,CCCCCI,-0.14,-0.111
+trimethoxymethane,COC(OC)OC,-4.42,-4.625
+decane,CCCCCCCCCC,3.16,3.335
+"1,2-dinitroxypropane",C[C@@H](CO[N+](=O)[O-])O[N+](=O)[O-],-4.95,-5.646
+3-methyl-1H-indole,Cc1c[nH]c2c1cccc2,-5.88,-8.161
+cyclohexane,C1CCCCC1,1.23,1.503
+"(2E)-3,7-dimethylocta-2,6-dien-1-ol",CC(=CCC/C(=C/CO)/C)C,-4.45,-2.518
+cumene,CC(C)c1ccccc1,-0.3,-0.674
+"2,3,4-trimethylpentane",CC(C)C(C)C(C)C,2.56,2.674
+3-methylbutan-2-one,CC(C)C(=O)C,-3.24,-3.078
+N-butylbutan-1-amine,CCCCNCCCC,-3.24,-2.076
+"1,2,3,4-tetrachlorodibenzo-p-dioxin",c1ccc2c(c1)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.81,-2.775
+cyclohexanamine,C1CCC(CC1)N,-4.59,-3.953
+chloro-difluoro-methane,C(F)(F)Cl,-0.5,-0.067
+1-(3-pyridyl)ethanone,CC(=O)c1cccnc1,-8.26,-7.844
+prop-1-yne,CC#C,-0.48,0.065
+nonanal,CCCCCCCCC=O,-2.07,-2.336
+propionic acid,CCC(=O)O,-6.46,-9.088
+chloroform,C(Cl)(Cl)Cl,-1.08,0.285
+"1,2,3-trimethylbenzene",Cc1cccc(c1C)C,-1.21,-0.883
+methane,C,2.0,2.446
+pyridine,c1ccncc1,-4.69,-3.508
+"2,5-dimethyltetrahydrofuran",C[C@H]1CC[C@@H](O1)C,-2.92,-1.787
+4-methyl-2-methoxyphenol,Cc1ccc(c(c1)OC)O,-5.8,-4.547
+chlordane,C1[C@H]([C@@H]2[C@H]([C@H]1Cl)[C@]3(C(=C([C@@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl)Cl,-3.44,-3.23
+toluene,Cc1ccccc1,-0.9,-0.79
+isobutyl formate,CC(C)COC=O,-2.22,-3.458
+ethyl paraben,CCOC(=O)c1ccc(cc1)O,-9.2,-9.535
+"1,2-diethoxyethane",CCOCCOCC,-3.54,-3.42
+pentyl propanoate,CCCCCOC(=O)CC,-2.11,-2.176
+4-propylphenol,CCCc1ccc(cc1)O,-5.21,-5.211
+2-methylbut-2-ene,CC=C(C)C,1.31,2.272
+"1,2-dichloroethane",C(CCl)Cl,-1.79,-0.363
+"3,3-dimethylpentane",CCC(C)(C)CC,2.56,2.593
+"2,6-dimethylpyridine",Cc1cccc(n1)C,-4.59,-3.443
+"2,2-dichloro-1,1-difluoro-1-methoxy-ethane",COC(C(Cl)Cl)(F)F,-1.12,-0.685
+2-ethoxyethyl acetate,CCOCCOC(=O)C,-5.31,-5.751
+pyridine-3-carbaldehyde,c1cc(cnc1)C=O,-7.1,-7.425
+2-methylbutan-2-ol,CCC(C)(C)O,-4.43,-2.933
+1-methylpyrrole,Cn1cccc1,-2.89,-2.374
+dimethoxymethane,COCOC,-2.93,-3.221
+pentan-3-ol,CCC(CC)O,-4.35,-2.786
+undecan-2-one,CCCCCCCCCC(=O)C,-2.15,-2.201
+1-bromo-2-chloro-ethane,C(CBr)Cl,-1.95,-0.8
+"3,5,5-trimethylcyclohex-2-en-1-one",CC1=CC(=O)CC(C1)(C)C,-5.18,-4.088
+iodoethane,CCI,-0.74,-0.609
+4-propylguaiacol,CCCc1ccc(c(c1)OC)O,-5.26,-4.127
+2-bromopropane,CC(C)Br,-0.48,0.448
+1-bromo-4-methyl-benzene,Cc1ccc(cc1)Br,-1.39,-0.894
+4-hydroxybenzonitrile,c1cc(ccc1C#N)O,-10.17,-8.39
+methylsulfonylmethane,CS(=O)(=O)C,-10.08,-10.559
+3-ethylphenol,CCc1cccc(c1)O,-6.25,-5.272
+"(1S,5R)-2-methyl-5-(1-methylethenyl)-2-cyclohexen-1-ol",CC1=CC[C@H](C[C@@H]1O)C(=C)C,-4.44,-3.257
+"1,4-dibromobenzene",c1cc(ccc1Br)Br,-2.3,-1.091
+dicamba,COc1c(ccc(c1C(=O)O)Cl)Cl,-9.86,-8.658
+pent-2-ene,CC/C=C\C,1.31,2.374
+ethane,CC,1.83,2.465
+"1,2-dimethoxybenzene",COc1ccccc1OC,-5.33,-4.055
+pyridine-3-carbonitrile,c1cc(cnc1)C#N,-6.75,-5.582
+"3,4-dichlorophenol",c1cc(c(cc1O)Cl)Cl,-7.29,-5.139
+anisole,COc1ccccc1,-2.45,-2.318
+"2,5-dimethylphenol",Cc1ccc(c(c1)O)C,-5.91,-5.014
+"1,4-dichlorobenzene",c1cc(ccc1Cl)Cl,-1.01,-0.19
+chloro-fluoro-methane,C(F)Cl,-0.77,-0.171
+pent-1-ene,CCCC=C,1.68,2.532
+"1,2,3,4-tetrachlorobenzene",c1cc(c(c(c1Cl)Cl)Cl)Cl,-1.34,-0.304
+hept-1-yne,CCCCCC#C,0.6,0.639
+decan-2-one,CCCCCCCCC(=O)C,-2.34,-2.573
+[2-benzhydryloxyethyl]-dimethyl-amine,CN(C)CCOC(c1ccccc1)c2ccccc2,-9.34,-7.873
+cyclohexanone,C1CCC(=O)CC1,-4.91,-4.18
+pyridine-4-carbaldehyde,c1cnccc1C=O,-7.0,-7.338
+1-chloro-2-(2-chloroethoxy)ethane,C(CCl)OCCCl,-4.23,-2.248
+3-chloropyridine,c1cc(cnc1)Cl,-4.01,-2.767
+bromomethane,CBr,-0.82,0.46
+methanol,CO,-5.1,-3.491
+"1,3-dichloro-2-(2,6-dichlorophenyl)benzene",c1cc(c(c(c1)Cl)c2c(cccc2Cl)Cl)Cl,-2.28,-1.226
+1-methylpiperidine,CN1CCCCC1,-3.88,-3.467
+octanal,CCCCCCCC=O,-2.29,-2.57
+"(2S,5R)-2-isopropyl-5-methylcyclohexanone",C[C@@H]1CC[C@H](C(=O)C1)C(C)C,-2.53,-3.523
+"(2R,3R,4S,5S,6R)-6-(hydroxymethyl)tetrahydropyran-2,3,4,5-tetrol",C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O,-25.47,-18.095
+fluoromethane,CF,-0.22,0.881
+dibenzo-p-dioxin,c1ccc2c(c1)Oc3ccccc3O2,-3.15,-4.9
+2-methylaniline,Cc1ccccc1N,-5.53,-5.325
+1-bromobutane,CCCCBr,-0.4,0.705
+4-methylpyridine,Cc1ccncc1,-4.93,-3.343
+"1,1,2,2-tetrachloroethylene",C(=C(Cl)Cl)(Cl)Cl,0.1,1.328
+2-bromo-2-methyl-propane,CC(C)(C)Br,0.84,0.438
+"1,1-diphenylethene",C=C(c1ccccc1)c2ccccc2,-2.78,-2.47
+3-methylpyridine,Cc1cccnc1,-4.77,-3.221
+"1,1,1,2-tetramethoxyethane",COCC(OC)(OC)OC,-5.73,-5.436
+9H-fluorene,c1ccc-2c(c1)Cc3c2cccc3,-3.35,-4.269
+acetamide,CC(=O)N,-9.71,-8.82
+dimethyl sulfate,COS(=O)(=O)OC,-5.1,-8.411
+methyl cyclohexanecarboxylate,COC(=O)C1CCCCC1,-3.3,-4.376
+1-bromohexane,CCCCCCBr,0.18,1.076
+1-chlorodibenzo-p-dioxin,c1ccc2c(c1)Oc3cccc(c3O2)Cl,-3.52,-4.473
+"3,3,3-trimethoxypropanenitrile",COC(CC#N)(OC)OC,-6.4,-5.859
+2-chlorobutane,CC[C@H](C)Cl,0.0,0.927
+hexylbenzene,CCCCCCc1ccccc1,-0.04,-0.1
+2-chlorosyringaldehyde,COc1cc(c(c(c1O)OC)Cl)C=O,-7.78,-8.292
+m-bis(trifluoromethyl)benzene,c1cc(cc(c1)C(F)(F)F)C(F)(F)F,1.07,-0.34
+1-benzylimidazole,c1ccc(cc1)Cn2ccnc2,-7.63,-7.997
+naphthalen-1-amine,c1ccc2c(c1)cccc2N,-7.28,-7.777
+cyclohexanol,C1CCC(CC1)O,-5.46,-4.178
+Amitriptyline,CN(C)CCC=C1c2ccccc2CCc3c1cccc3,-7.43,-7.349
+4-fluorophenol,c1cc(ccc1O)F,-6.19,-4.955
+2-chloroaniline,c1ccc(c(c1)N)Cl,-4.91,-4.847
+"1,2,4-trimethylbenzene",Cc1ccc(c(c1)C)C,-0.86,-0.795
+biphenyl,c1ccc(cc1)c2ccccc2,-2.7,-3.143
+"2,3-dimethylphenol",Cc1cccc(c1C)O,-6.16,-5.148
+methylparathion,COP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-],-7.19,-10.466
+diethoxy-(4-nitrophenoxy)-thioxo-$l^{5}-phosphane,CCOP(=S)(OCC)Oc1ccc(cc1)[N+](=O)[O-],-6.74,-9.211
+"1-N,1-N-diethyl-2,6-dinitro-4-(trifluoromethyl)benzene-1,3-diamine",CCN(CC)c1c(cc(c(c1[N+](=O)[O-])N)C(F)(F)F)[N+](=O)[O-],-5.66,-7.503
+cyclopentanol,C1CCC(C1)O,-5.49,-4.29
+methyl pentanoate,CCCCC(=O)OC,-2.56,-3.492
+flurbiprofen,C[C@@H](c1ccc(c(c1)F)c2ccccc2)C(=O)O,-8.42,-13.953
+nitralin,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)C)[N+](=O)[O-],-7.98,-11.246
+chloroethylene,C=CCl,-0.59,1.162
+"N,N-4-trimethylbenzamide",Cc1ccc(cc1)C(=O)N(C)C,-9.76,-8.081
+heptan-4-one,CCCC(=O)CCC,-2.92,-2.704
+methyl benzoate,COC(=O)c1ccccc1,-3.92,-4.921
+4-methylbenzaldehyde,Cc1ccc(cc1)C=O,-4.27,-5.014
+propyl butanoate,CCCC(=O)OCCC,-2.28,-2.754
+piperazine,C1CNCCN1,-7.4,-8.481
+dialifor,CCOP(=S)(OCC)S[C@@H](CCl)N1C(=O)c2ccccc2C1=O,-5.74,-16.515
+2-ethoxyethanol,CCOCCO,-6.69,-4.407
+2-methylpyrazine,Cc1cnccn1,-5.51,-6.161
+1-nitropropane,CCC[N+](=O)[O-],-3.34,-1.632
+5-fluorouracil,c1c(c(=O)[nH]c(=O)[nH]1)F,-16.92,-16.371
+ethanol,CCO,-5.0,-3.394
+"2,3,7,8-tetrachlorodibenzo-p-dioxin",c1c2c(cc(c1Cl)Cl)Oc3cc(c(cc3O2)Cl)Cl,-3.37,-2.54
+dichlobenil,c1cc(c(c(c1)Cl)C#N)Cl,-4.71,-3.32
+ethyl formate,CCOC=O,-2.56,-3.867
+"1,2,4,5-tetrachlorobenzene",c1c(c(cc(c1Cl)Cl)Cl)Cl,-1.34,0.035
+diethoxymethoxybenzene,CCOC(OCC)Oc1ccccc1,-5.23,-5.203
+3-nitrophenol,c1cc(cc(c1)O)[N+](=O)[O-],-9.62,-7.889
+octan-1-ol,CCCCCCCCO,-4.09,-2.69
+but-1-ene,CCC=C,1.38,2.367
+carbon tetrachloride,C(Cl)(Cl)(Cl)Cl,0.08,1.185
+2-phenylethanol,c1ccc(cc1)CCO,-6.79,-5.28
+fenuron,CN(C)C(=O)Nc1ccccc1,-9.13,-11.81
+captan,C1C=CC[C@@H]2[C@@H]1C(=O)N(C2=O)SC(Cl)(Cl)Cl,-9.01,-8.718
+"2,3-diacetoxypropyl acetate",CC(=O)OCC(COC(=O)C)OC(=O)C,-8.84,-12.333
+methoxymethane,COC,-1.91,-0.853
+hexane,CCCCCC,2.48,2.851
+"1,2-dibromoethane",C(CBr)Br,-2.33,-1.275
+5-trifluoromethyluracil,c1c(c(=O)[nH]c(=O)[nH]1)C(F)(F)F,-15.46,-17.349
+"2,6-dimethylaniline",Cc1cccc(c1N)C,-5.21,-5.57
+quinoline,c1ccc2c(c1)cccn2,-5.72,-4.989
+ethanethiol,CCS,-1.14,-0.395
+thiophene,c1ccsc1,-1.4,-0.359
+1-ethylnaphthalene,CCc1cccc2c1cccc2,-2.4,-2.961
+profluralin,CCC[N@@](CC1CC1)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-2.45,-1.956
+acetic acid,CC(=O)O,-6.69,-7.281
+acetaldehyde,CC=O,-3.5,-3.372
+3-nitroaniline,c1cc(cc(c1)[N+](=O)[O-])N,-8.84,-8.204
+hex-1-yne,CCCCC#C,0.29,0.553
+2-methoxyaniline,COc1ccccc1N,-6.12,-6.771
+phenol,c1ccc(cc1)O,-6.6,-5.707
+propanenitrile,CCC#N,-3.84,-2.491
+naphthalen-1-ol,c1ccc2c(c1)cccc2O,-7.67,-7.137
+butyl acetate,CCCCOC(=O)C,-2.64,-3.406
+aldicarb,CC(C)(/C=N\OC(=O)NC)SC,-9.84,-9.679
+o-cresol,Cc1ccccc1O,-5.9,-5.076
+2-methylpropanal,CC(C)C=O,-2.86,-2.968
+propionamide,CCC(=O)N,-9.4,-8.31
+1-bromopropane,CCCBr,-0.56,0.579
+2-chloropropane,CC(C)Cl,-0.25,0.833
+"1,3-dichloropropane",C(CCl)CCl,-1.89,-0.416
+4-nitrophenol,c1cc(ccc1[N+](=O)[O-])O,-10.64,-8.472
+"1,2-dichloropropane",C[C@@H](CCl)Cl,-1.27,-0.265
+pyridine-4-carbonitrile,c1cnccc1C#N,-6.02,-5.765
+1-cyclohexylethanone,CC(=O)C1CCCCC1,-3.9,-4.003
+"1,2,3,4,7,8-hexachlorodibenzo-p-dioxin",c1c2c(cc(c1Cl)Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-3.71,-1.878
+acetone,CC(=O)C,-3.8,-3.506
+"1,2,3-trichloro-5-(2,5-dichlorophenyl)benzene",c1cc(c(cc1Cl)c2cc(c(c(c2)Cl)Cl)Cl)Cl,-3.61,-0.922
+1-nitropentane,CCCCC[N+](=O)[O-],-2.82,-1.325
+(2E)-hex-2-enal,CCC/C=C/C=O,-3.68,-3.123
+tetrahydrofuran,C1CCOC1,-3.47,-2.201
+octane,CCCCCCCC,2.88,3.088
+trifluralin,CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.25,-2.023
+"(3R)-3,7-Dimethylocta-1,6-dien-3-yl acetate",CC(=CCC[C@](C)(C=C)OC(=O)C)C,-2.49,-2.964
+"1,3-bis-(nitrooxy)butane",C[C@@H](CCO[N+](=O)[O-])O[N+](=O)[O-],-4.29,-4.944
+2-isopropoxypropane,CC(C)OC(C)C,-0.53,-0.178
+2-methylhexane,CCCCC(C)C,2.93,2.894
+pentachloronitrobenzene,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N(=O)=O,-5.22,-1.284
+"2-bromo-2-chloro-1,1,1-trifluoro-ethane",[C@@H](C(F)(F)F)(Cl)Br,-0.11,0.206
+pentylcyclopentane,CCCCCC1CCCC1,2.55,2.381
+"2,5-dimethylpyridine",Cc1ccc(nc1)C,-4.72,-3.165
+but-2-enal,C/C=C/C=O,-4.22,-3.341
+"1,3,5-trichloro-2-(2,6-dichlorophenyl)benzene",c1cc(c(c(c1)Cl)c2c(cc(cc2Cl)Cl)Cl)Cl,-1.96,-0.477
+"1,2,2-trifluoroethoxybenzene",c1ccc(cc1)O[C@@H](C(F)F)F,-1.29,-3.043
+"1,2-dimethoxyethane",COCCOC,-4.84,-3.103
+sec-butylbenzene,CC[C@H](C)c1ccccc1,-0.45,-0.22
+3-phenylpropan-1-ol,c1ccc(cc1)CCCO,-6.92,-5.771
+"2-[(1R)-1-methylpropyl]-4,6-dinitro-phenolate",CC[C@@H](C)c1cc(cc(c1O)[N+](=O)[O-])[N+](=O)[O-],-6.23,-5.378
+methyl 4-methoxybenzoate,COc1ccc(cc1)C(=O)OC,-5.33,-6.462
+"N-(3,4-dichlorophenyl)propanimidic acid",CCC(=O)Nc1ccc(c(c1)Cl)Cl,-7.78,-9.409
+octafluorocyclobutane,C1(C(C(C1(F)F)(F)F)(F)F)(F)F,3.43,3.077
+isopentyl acetate,CC(C)CCOC(=O)C,-2.21,-3.067
+1-chlorohexane,CCCCCCCl,0.0,1.261
+4-methylpentan-2-one,CC(C)CC(=O)C,-3.05,-3.116
+hexanal,CCCCCC=O,-2.81,-2.86
+morpholine,C1COCCN1,-7.17,-6.116
+"1,1-diethoxyethane",CCOC(C)OCC,-3.28,-1.795
+"N-butyl-N-ethyl-2,6-dinitro-4-(trifluoromethyl)aniline",CCCC[N@](CC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-],-3.51,-2.303
+endosulfan alpha,C1[C@@H]2[C@H](COS(=O)O1)[C@@]3(C(=C([C@]2(C3(Cl)Cl)Cl)Cl)Cl)Cl,-4.23,-9.785
+1-(4-methoxyphenyl)ethanone,CC(=O)c1ccc(cc1)OC,-4.4,-6.575
+prop-2-en-1-ol,C=CCO,-5.03,-3.286
+methylsulfanylethane,CCSC,-1.5,0.386
+pentyl acetate,CCCCCOC(=O)C,-2.51,-2.565
+"1,2,3,5-tetrachlorobenzene",c1c(cc(c(c1Cl)Cl)Cl)Cl,-1.62,0.136
+1-phenylethanone,CC(=O)c1ccccc1,-4.58,-5.078
+propylcyclopentane,CCCC1CCCC1,2.13,2.102
+"1,3,5-trichlorobenzene",c1c(cc(cc1Cl)Cl)Cl,-0.78,0.326
+propyl paraben,CCCOC(=O)c1ccc(cc1)O,-9.37,-8.945
+3-chlorophenol,c1cc(cc(c1)Cl)O,-6.62,-5.018
+3-methylbutan-1-ol,CC(C)CCO,-4.42,-3.237
+terbacil,Cc1c(c(=O)n(c(=O)[nH]1)C(C)(C)C)Cl,-11.14,-13.769
+"2,2,5-trimethylhexane",CC(C)CCC(C)(C)C,2.93,2.97
+endrin,C1[C@@H]2[C@H]3[C@@H]([C@H]1[C@H]4[C@@H]2O4)[C@@]5(C(=C([C@]3(C5(Cl)Cl)Cl)Cl)Cl)Cl,-4.82,-5.179
+benzamide,c1ccc(cc1)C(=O)N,-11.0,-10.412
+2-nitropropane,CC(C)[N+](=O)[O-],-3.13,-1.741
+glycerol,C(C(CO)O)O,-13.43,-10.14
+1-iodopropane,CCCI,-0.53,-0.443
+2-methoxyethanamine,COCCN,-6.55,-5.027
+"1,1,1,2-tetrachloroethane",C(C(Cl)(Cl)Cl)Cl,-1.43,-0.091
+"3,5-dimethylpyridine",Cc1cc(cnc1)C,-4.84,-2.869
+2-methoxyethanol,COCCO,-6.619999999999999,-4.686
+methyl formate,COC=O,-2.78,-4.028
+naphthalen-2-amine,c1ccc2cc(ccc2c1)N,-7.47,-8.003
+4-methyl-1H-imidazole,Cc1c[nH]cn1,-10.27,-8.205
+1-methyl-3-nitro-benzene,Cc1cccc(c1)[N+](=O)[O-],-3.45,-3.278
+"1,4-dichlorobutane",C(CCCl)CCl,-2.32,-0.404
+nitroxyacetone,CC(=O)CO[N+](=O)[O-],-5.99,-5.362
+tert-butylbenzene,CC(C)(C)c1ccccc1,-0.44,-0.803
+methyl hexanoate,CCCCCC(=O)OC,-2.49,-3.299
+"1,1,1-trifluoropropan-2-ol",C[C@@H](C(F)(F)F)O,-4.16,-3.518
+1-bromo-pentane,CCCCCBr,-0.1,0.824
+6-isopropyl-3-methyl-1-cyclohex-2-enone,CC1=CC(=O)[C@@H](CC1)C(C)C,-4.51,-3.825
+propan-2-ol,CC(C)O,-4.74,-3.427
+hexan-1-amine,CCCCCCN,-3.95,-2.772
+3-nitrooxypropyl nitrate,C(CO[N+](=O)[O-])CO[N+](=O)[O-],-4.8,-5.322
+"2,4-dimethylphenol",Cc1ccc(c(c1)C)O,-6.01,-4.98
+pentan-1-ol,CCCCCO,-4.57,-3.054
+pentan-2-ol,CCC[C@@H](C)O,-4.39,-2.945
+3-methylheptane,CCCC[C@@H](C)CC,2.97,3.03
+ibuprofen,C[C@@H](c1ccc(cc1)CC(C)C)C(=O)O,-7.0,-10.857
+diethyl (2R)-2-dimethoxyphosphinothioylsulfanylbutanedioate,CCOC(=O)C[C@H](C(=O)OCC)SP(=S)(OC)OC,-8.15,-11.194
+"3,4-dimethylphenol",Cc1ccc(cc1C)O,-6.5,-5.471
+4-chloro-3-methyl-phenol,Cc1cc(ccc1Cl)O,-6.79,-5.14
+hept-2-ene,CCCC/C=C/C,1.68,2.78
+terbutryn,CCNc1nc(nc(n1)SC)NC(C)(C)C,-6.68,-9.271
+"2,2,4-trimethylpentane",CC(C)CC(C)(C)C,2.89,2.542
+nonan-5-one,CCCCC(=O)CCCC,-2.64,-2.364
+pebulate,CCCCN(CC)C(=O)SCCC,-3.64,-4.573
+hept-1-ene,CCCCCC=C,1.66,2.761
+isopropyl formate,CC(C)OC=O,-2.02,-3.591
+5-chlorouracil,c1c(c(=O)[nH]c(=O)[nH]1)Cl,-17.74,-16.612
+isopropenylbenzene,CC(=C)c1ccccc1,-1.24,-0.651
+isopentane,CCC(C)C,2.38,2.59
+butyl nitrate,CCCCO[N+](=O)[O-],-2.09,-1.938
+bromobenzene,c1ccc(cc1)Br,-1.46,-0.947
+"1,1,1-trichloroethane",CC(Cl)(Cl)Cl,-0.19,0.505
+4-(1-Methylethenyl)-1-cyclohexene-1-carboxaldehyde,CC(=C)[C@H]1CCC(=CC1)C=O,-4.09,-3.591
+1-methyl-2-nitro-benzene,Cc1ccccc1[N+](=O)[O-],-3.58,-3.133
+1-iodoheptane,CCCCCCCI,0.27,0.228
+pyrene,c1cc2ccc3cccc4c3c2c(c1)cc4,-4.52,-6.79
+1-chloro-pentane,CCCCCCl,-0.1,1.084
+isobutyl acetate,CC(C)COC(=O)C,-2.36,-2.896
+"2,2-dimethylbutane",CCC(C)(C)C,2.51,2.495
+4-nitroaniline,c1cc(ccc1N)N(=O)=O,-9.82,-9.416
+methyl 2-cyanoacetate,COC(=O)CC#N,-6.72,-6.36
+4-methoxyaniline,COc1ccc(cc1)N,-7.48,-7.016
+"1,3,5-trichloro-2-phenyl-benzene",c1ccc(cc1)c2c(cc(cc2Cl)Cl)Cl,-2.16,-1.151
+methanamine,CN,-4.55,-3.583
+"2-amino-9,10-anthraquinone",c1ccc2c(c1)C(=O)c3ccc(cc3C2=O)N,-11.53,-13.895
+"(Z)-1,2-dichloroethylene",C(=C\Cl)\Cl,-1.17,1.156
+hexan-2-one,CCCCC(=O)C,-3.28,-3.006
+"1,2-dinitroxyethane",C(CO[N+](=O)[O-])O[N+](=O)[O-],-5.73,-6.227
+2-fluorophenol,c1ccc(c(c1)O)F,-5.29,-3.346
+pirimor,Cc1c(nc(nc1OC(=O)N(C)C)N(C)C)C,-9.41,-13.87
+styrene,C=Cc1ccccc1,-1.24,-1.078
+triethylphosphate,CCOP(=O)(OCC)OCC,-7.5,-10.251
+"2,2,2-trifluoroethanol",C(C(F)(F)F)O,-4.31,-3.809
+1-butoxy-2-propanol,CCCCOC[C@H](C)O,-5.73,-3.891
+propan-1-ol,CCCO,-4.85,-3.33
+o-xylene,Cc1ccccc1C,-0.9,-0.851
+neopentane,CC(C)(C)C,2.51,2.506
+pent-1-yne,CCCC#C,0.01,0.47
+phthalimide,c1ccc2c(c1)C(=O)NC2=O,-9.61,-11.825
+1-iodobutane,CCCCI,-0.25,-0.223
+p-cresol,Cc1ccc(cc1)O,-6.13,-5.579
+2-iodopropane,CC(C)I,-0.46,-0.492
+cyclopentene,C1CC=CC1,0.56,1.23
+111-trifluoropropan-2-ol,C[C@H](C(F)(F)F)O,-4.2,-3.486
+propan-1-amine,CCCN,-4.39,-3.053
+2-nitrophenol,c1ccc(c(c1)[N+](=O)[O-])O,-4.58,-5.667
+1-methylnaphthalene,Cc1cccc2c1cccc2,-2.44,-3.212
+hexachlorobenzene,c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Cl,-2.33,0.379
+oct-2-enal,CCCCC/C=C/C=O,-3.43,-2.706
+oct-1-yne,CCCCCCC#C,0.71,0.832
+diazinon,CCOP(=S)(OCC)Oc1cc(nc(n1)C(C)C)C,-6.48,-10.753
+pyrrolidine,C1CCNC1,-5.48,-4.278
+4-hydroxybenzaldehyde,c1cc(ccc1C=O)O,-8.83,-10.05

dataset/physical_chemistry/freesolv/freesolv_val.csv

@@ -0,0 +1,65 @@
+iupac,smiles,expt,calc
+3-methylbut-1-ene,CC(C)C=C,1.83,2.452
+2-methylpentan-3-ol,CC[C@H](C(C)C)O,-3.88,-2.416
+"(2Z)-3,7-dimethylocta-2,6-dien-1-ol",CC(=CCC/C(=C\CO)/C)C,-4.78,-2.597
+cycloheptanol,C1CCCC(CC1)O,-5.48,-4.345
+hydrazine,NN,-9.3,-6.508
+2-methylpyridine,Cc1ccccn1,-4.63,-3.501
+isobutyl nitrate,CC(C)CO[N+](=O)[O-],-1.88,-1.835
+"cyclohepta-1,3,5-triene",C1C=CC=CC=C1,-0.99,-0.098
+phenylmethanol,c1ccc(cc1)CO,-6.62,-5.133
+"1,2,3,7-tetrachlorodibenzo-p-dioxin",c1cc2c(cc1Cl)Oc3cc(c(c(c3O2)Cl)Cl)Cl,-3.84,-2.66
+1-methoxypropane,CCCOC,-1.66,-0.598
+propylbenzene,CCCc1ccccc1,-0.53,-0.511
+"2-bromo-1,1,1,2-tetrafluoro-ethane",[C@@H](C(F)(F)F)(F)Br,0.5,0.234
+tetrahydropyran,C1CCOCC1,-3.12,-1.809
+"1,2-dichlorobenzene",c1ccc(c(c1)Cl)Cl,-1.36,-0.553
+diethyl butanedioate,CCOC(=O)CCC(=O)OCC,-5.71,-8.683
+"1,2,3,4,7-pentachlorodibenzo-p-dioxin",c1cc2c(cc1Cl)Oc3c(c(c(c(c3Cl)Cl)Cl)Cl)O2,-4.15,-2.31
+benzaldehyde,c1ccc(cc1)C=O,-4.02,-5.058
+1-chloro-2-methyl-benzene,Cc1ccccc1Cl,-1.14,-0.473
+ethoxyethane,CCOCC,-1.59,-0.617
+phenyl formate,c1ccc(cc1)OC=O,-3.82,-5.442
+2-methoxy-2-methyl-propane,CC(C)(C)OC,-2.21,-0.691
+methyl methanesulfonate,COS(=O)(=O)C,-4.87,-8.824
+propane,CCC,2.0,2.495
+3-hydroxybenzaldehyde,c1cc(cc(c1)O)C=O,-9.52,-9.369
+m-cresol,Cc1cccc(c1)O,-5.49,-5.378
+"1-amino-4-hydroxy-9,10-anthracenedione",c1ccc2c(c1)C(=O)c3c(ccc(c3C2=O)O)N,-9.53,-10.984
+isohexane,CCCC(C)C,2.51,2.808
+prop-1-ene,CC=C,1.32,2.328
+methyl 4-nitrobenzoate,COC(=O)c1ccc(cc1)[N+](=O)[O-],-6.88,-6.588
+2-methylthiophene,Cc1cccs1,-1.38,-0.3
+1-chlorobutane,CCCCCl,-0.16,0.993
+"2,3-dimethylnaphthalene",Cc1cc2ccccc2cc1C,-2.78,-2.953
+3-methoxyaniline,COc1cccc(c1)N,-7.29,-7.201
+ethylsulfanylethane,CCSCC,-1.46,0.299
+pentanal,CCCCC=O,-3.03,-2.927
+diphenyl ether,c1ccc(cc1)Oc2ccccc2,-2.87,-2.81
+1-nitrobutane,CCCC[N+](=O)[O-],-3.09,-1.449
+1-nitroethane,CC[N+](=O)[O-],-3.71,-1.839
+nitrobenzene,c1ccc(cc1)[N+](=O)[O-],-4.12,-3.46
+nonan-1-ol,CCCCCCCCCO,-3.88,-2.564
+1-ethyl-4-methyl-benzene,CCc1ccc(cc1)C,-0.95,-0.575
+diethyl propanedioate,CCOC(=O)CC(=O)OCC,-6.0,-6.716
+1-ethyl-2-methylbenzene,CCc1ccccc1C,-0.85,-0.761
+methylsulfanylmethane,CSC,-1.61,0.44
+3-methylpentane,CCC(C)CC,2.51,2.613
+mesitylene,Cc1cc(cc(c1)C)C,-0.9,-0.553
+"1,1,1,2,2-pentachloroethane",C(C(Cl)(Cl)Cl)(Cl)Cl,-1.23,0.059
+"1,2,3,4-tetrachloro-5-(2,3,4,6-tetrachlorophenyl)benzene",c1c(c(c(c(c1Cl)Cl)Cl)Cl)c2c(cc(c(c2Cl)Cl)Cl)Cl,-4.61,-0.039
+4-chloroaniline,c1cc(ccc1N)Cl,-5.9,-5.281
+"1-amino-9,10-anthracenedione",c1ccc2c(c1)C(=O)c3cccc(c3C2=O)N,-9.44,-12.214
+"2,3-dimethylpyridine",Cc1cccnc1C,-4.82,-3.367
+2-methylbenzaldehyde,Cc1ccccc1C=O,-3.93,-4.554
+"N,N-dimethyl-4-nitro-benzamide",CN(C)C(=O)c1ccc(cc1)[N+](=O)[O-],-11.95,-10.036
+"2,4-dimethylpentane",CC(C)CC(C)C,2.83,2.756
+3-chloroaniline,c1cc(cc(c1)Cl)N,-5.82,-5.138
+pentan-1-amine,CCCCCN,-4.09,-2.835
+2-butoxyethanol,CCCCOCCO,-6.25,-3.85
+cyclopentane,C1CCCC1,1.2,1.648
+3-ethylpyridine,CCc1cccnc1,-4.59,-2.965
+"(1R,2S,5R)-2-isopropyl-5-methylcyclohexanol",C[C@@H]1CC[C@H]([C@@H](C1)O)C(C)C,-3.2,-3.35
+1-acetoxyethyl acetate,CC(OC(=O)C)OC(=O)C,-4.97,-8.006
+2-chlorophenol,c1ccc(c(c1)O)Cl,-4.55,-3.317
+methyl octanoate,CCCCCCCC(=O)OC,-2.04,-3.035

dataset/physical_chemistry/lipo/lipo_test.csv

@@ -0,0 +1,421 @@
+smiles,exp
+OC(=O)[C@H](Cc1ccc(Cl)cc1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2,2.86
+CCc1[nH]c2nc(Sc3cnc4ccc[n+]([O-])c4c3)nc(N5C[C@@H]6[C@@H](N)[C@@H]6C5)c2c1Cl,2.3
+Oc1cccc(NC(=O)c2ccc(OCCCN3CCCC3)cc2OCc4ccccc4C#N)c1,2.34
+CO[C@@H]1CN(Cc2ccc(cc2)C(F)(F)F)CC[C@@H]1N(C)C(=O)Cc3ccc(cc3)n4cnnn4,3.1
+O=C(NCCCN1CCCCC1)C(c2ccccc2)c3ccccc3,1.33
+CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(O)c(Oc4cccc(c4)C(F)(F)F)c3)C(=O)NC1=O,2.27
+COC1\C=C\OC2(C)Oc3c(C)c(O)c4C(=O)C(=CC(=O)c4c3C2=O)NC(=O)\C(=C/C=C/C(C)C(O)C(C)C(O)C(C)C(OC(=O)C)C1C)\C,0.7
+Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1,3.72
+O=C(Nc1cccnc1C(=O)NCC2CCOCC2)c3cccc4ccccc34,4.4
+Cc1[nH]c(C(=O)NC2CCN(CC2)c3cc(cc(Cl)n3)C(=O)O)c(Cl)c1Cl,1.74
+Cc1ccc(cc1)c2cc(C(=O)N3CCOCC3)c4cc(C)ccc4n2,3.6
+O[C@]1(CN2CCC1CC2)C#Cc3ccc(Oc4ccc(cc4)C(=O)NC5CCCS(=O)(=O)C5)cc3,1.4
+Cc1ccc(NC(=O)c2cccc(c2)N3CCOCC3)cc1NC(=O)c4ccc(OCc5ccccn5)cc4,3.2
+COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4c(N)cccn34)N5CCN(CC5)C(=O)C,3.4
+Nc1ccc2c(c1)C(=O)C(=O)c3cc(N)ccc23,1.72
+Fc1cc(cc(F)c1C2=CCN(CC2)C=O)N3C[C@H](COc4ccon4)OC3=O,2.01
+Clc1ccc2C(=O)C3=C(Nc2c1)C(=O)NN(Cc4cc5ccccc5s4)C3=O,2.0
+CC[C@H](N1CCC[C@@H](C1)N2C=C(C)C(=O)NC2=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3,0.22
+COc1cc(ccc1Nc2ncc(Cl)c(n2)c3cnc4cc(F)ccn34)N5CCN(CC5)C(=O)C,3.7
+Brc1ccccc1NC(=O)Nc2ccc(C#N)c3[nH]nnc23,1.64
+O=C(Nc1ccc(cc1)N2CCOCC2)c3oc(Nc4ccccc4)nn3,3.15
+CC(C)Cc1ccc(cc1)[C@@H](C)C(=O)NS(=O)(=O)C,0.51
+CC[C@H](NC(=O)c1c(CS(=O)(=O)C)c(nc2ccccc12)c3ccccc3)c4ccccc4,3.25
+C[C@H](NC(=O)c1c(C)nn(C2CCN(C)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C,0.8
+C[C@@H]1C2CCCC1(CCN2C)c3cccc(O)c3,0.52
+NC(=O)Nc1sc(cc1C(=O)N)c2ccc(OCCN3CCCCC3)cc2,1.2
+CNS(=O)(=O)c1ccc(Oc2ccc(cc2)C#C[C@]3(O)CN4CCC3CC4)cc1,2.03
+CCO[C@@H]1OC(=O)C[C@@H]1NC(=O)[C@@H]2CCCN3N2C(=O)[C@H](CCC3=O)NC(=O)c4nccc5ccccc45,1.16
+COC[C@H](C)Oc1cc(Oc2ccc(cc2)S(=O)(=O)C)cc(c1)C(=O)Nc3ccc(cn3)C(=O)O,-0.41
+Cc1cc(N)c2cc(NC(=O)CCC(=O)Nc3ccc4nc(C)cc(N)c4c3)ccc2n1,1.39
+Nc1ncc(cc1c2oc3ccccc3n2)c4cnn(c4)C5CCNCC5,1.85
+NC(=O)C1CCN(CC(=O)Nc2ccc3OCOc3c2)CC1,0.4
+CN1C(=O)CN=C(c2ccccc2)c3cc(Cl)ccc13,2.69
+CN(c1ccc(cc1)c2cc(ccc2OCC(=O)O)C(F)(F)F)S(=O)(=O)C,-0.81
+CC(C)C(NC(=O)CN1C(=O)C(=CN=C1c2cccnc2)NC(=O)OCc3ccccc3)C(=O)C(F)(F)F,2.15
+CC(C)NCC(O)COc1ccccc1CC=C,0.99
+CCCCCC1=CC(=O)NC(=N1)N,1.62
+COc1cc2c(Nc3c(Cl)ccc4OCOc34)ncnc2cc1OCCCN5CCCC5,1.62
+CC(C)(C)NC(=O)Nc1cccc(CN2NC(=O)C3=C(C2=O)C(=O)c4ccc(Cl)cc4N3)c1,1.77
+[O-]c1c2c(nn1c3ccc(Cl)cc3)c4ccccc4c[n+]2Cc5ccccc5,4.5
+CCNC(=O)c1ccc(CN2CCC(CC2)c3ccc(cc3)C(=O)Nc4ccccc4N)cc1,2.24
+CCCNCc1cnc(s1)c2ccc(cc2)C(=O)Nc3ccccc3N,1.75
+NC1(CCC1)c2ccc(cc2)C3=Nc4ccccc4C(=O)N3c5ccccc5,1.5
+CC1=CN([C@H]2CCCN(C2)S(=O)(=O)c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)C(=O)NC1=O,-1.28
+CC1=CN(C2CCCN(Cc3cccc(Oc4ccc(Cl)cc4)c3)C2)C(=O)NC1=O,3.38
+CCCC1CCCCC(=N1)N,1.1
+Cn1c(CN2CCN(CC2)c3cccc(Cl)c3)nc4ccccc14,3.75
+CCCCNc1nc(N)c2NC(=O)N(Cc3ccc(OCCN(C)C)nc3)c2n1,1.9
+CC(=O)c1ccc2OCC(=O)N(CCN3CCC(CC3)NCc4ccc5OCC(=O)Nc5n4)c2c1,0.37
+CC(C)n1c(C)ncc1c2ccnc(Nc3ccc(cc3)C(=O)N4CCN(C)CC4)n2,2.1
+Cc1ccc(cc1)C(=O)C2CCN(CC2)C(=O)c3ccc(C)cc3,3.43
+CS(=O)(=O)c1ccc(c(Cl)c1)c2cc(Cl)ccc2OCC(=O)O,-0.75
+Oc1cc(O)c2C(=O)c3ccccc3Oc2c1,3.39
+OC(CN1CCOCC1)c2ccccc2,1.0
+COCCNS(=O)(=O)c1ccc(Nc2nccc(n2)c3cnc4cccnn34)cc1,2.8
+COc1ccc2N=CC(=O)N(CCN3CCC(CC3)NCc4cc5OCCOc5cn4)c2c1,0.93
+OC1(C(=O)Nc2ccccc12)c3ccccc3,1.71
+Nc1nccc(n1)n2ccc3ccccc23,2.71
+CCN(CC)CCNc1ncnc2c1sc3nc(N4CCOCC4)c5CCCCc5c23,3.3
+CN[C@@H](C)C(=O)N[C@@H](C1CCCCC1)C(=O)N2CC[C@H]3CCN(CCc4ccccc4)C[C@@H]23,2.47
+COCCOc1ccc(cc1)C(=O)Nc2cc(NC(=O)c3cccc(c3)N(C)C)ccc2C,2.74
+CC(C)CN1C(=O)N(C)C(=O)c2c1sc(Cc3ccnc4ccccc34)c2C(=O)N5C[C@@H](O)[C@@H](O)C5,1.18
+OC1(CNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O)CCCCCC1,0.26
+Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl,2.33
+C[C@@H](Oc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3,2.72
+NC(=N)c1cc2c(\C=C\c3ccc4OCOc4c3)cccc2s1,2.2
+CC(C)n1ncc2c(cc(nc12)C3CC3)C(=O)NCc4c(C)cc(C)nc4O,3.8
+CCN(C1CCN(CCC(c2ccccc2)c3ccccc3)CC1)C(=O)NCc4ccc(cc4)S(=O)(=O)C,2.86
+Nc1c(nnc2c(c(F)ccc12)c3ncccn3)C(=O)NC4CC4,1.59
+NC(=O)c1cccc(O[C@@H]2C[C@H]3CC[C@@H](C2)N3CC4CC4)c1,0.07
+Cc1cnc([nH]1)c2cc(NC(=O)c3ccc(nc3C)C(F)(F)F)ccc2Cl,3.3
+Fc1cc(cc(F)c1CN2CCOCC2)c3cccc4ncc(nc34)c5cnn(c5)C6CCNCC6,1.86
+CC1CC(CC(C)(C)C1)OC(=O)C(O)c2ccccc2,2.31
+CN(c1ccnc(Nc2cc(cc(c2)N3CCOCC3)N4CCCC4)n1)c5cc(CO)ccc5C,3.8
+Nc1nccc2ccccc12,1.5
+CN1CCN(CC1)[C@@H]2C[C@@H](C2)c3nc(c4ccc5ccc(nc5c4)c6ccccc6)c7c(N)nccn37,3.2
+COc1ccnc(C[S+]([O-])c2nc3cc(OC(F)F)ccc3[nH]2)c1OC,2.0
+CNC1=Nc2ncccc2C(=NC1c3ccns3)c4occc4,1.44
+Nc1nc(SCc2ccccc2)nc3c1ncn3[C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O,1.24
+CS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,2.63
+CC(NC(=O)c1c(C)nn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3)C(C)(C)C,1.21
+NC(=O)c1cc(C(=O)N)n(n1)c2cccc(c2)c3cc(ccc3C(F)(F)F)C(F)(F)F,3.4
+COCCNCc1cncc(n1)c2ccc(F)cc2OC,1.61
+CS(=O)(=O)c1ccc(cc1)[C@@H](CC2CCCC2)C(=O)Nc3nccs3,3.86
+CCN(CC)C(=O)N[C@H]1C[C@H]2[C@@H](Cc3c[nH]c4cccc2c34)N(C)C1,2.73
+CNS(=O)(=O)c1ccc2C(=CNC(=O)c2c1)C(=O)NC[C@@H](O)CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4,2.77
+C[C@H](Oc1nc(Nc2cc(C)[nH]n2)c(C)nc1C#N)c3ccc(F)cn3,2.86
+Cn1c(ccc1c2cc(F)c3NC(=O)C(C)(C)c3c2)C#N,3.21
+CC(=O)NC1CC2CCCC(C1)N2C(=O)Nc3ccc(Cl)c(c3)C(F)(F)F,2.79
+CCN1CCO[C@@H](CN2CCN(CC2)C(=O)Nc3ccc(Cl)c(Cl)c3)C1,2.68
+OC(=O)c1ccccc1Cn2nnc(n2)c3cccc(OCc4ccc5ccccc5n4)c3,2.1
+NC1=NN(CC1)c2cccc(c2)C(F)(F)F,2.55
+COc1ccc(cc1)[C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(=O)C,1.99
+CCN(CC)CCN1C(=O)CN=C(c2ccccc2F)c3cc(Cl)ccc13,2.38
+Oc1ccc(cc1)c2csc(n2)c3ccc(O)cc3,3.7
+Nc1ncnc2sc(nc12)c3c(ncn3Cc4ccccc4N5CCOCC5)c6ccccc6,3.58
+COc1ccc(cc1)n2cnc3cc(NS(=O)(=O)c4ccccc4)ccc23,3.7
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dataset/physical_chemistry/lipo/lipo_val.csv

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dataset/physiological/bace/bace_test.csv

@@ -0,0 +1,153 @@
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dataset/physiological/bace/bace_train.csv

@@ -0,0 +1,1211 @@
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+O=C1N(C)C(=NC(=C1)C1CC1c1ccc(cc1)-c1cc(NC(=O)C)ccc1)N,0
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+Clc1cc2c(n(cc2C(=O)NC(Cc2cc(F)cc(F)c2)C(O)C[NH2+]Cc2cc(OC)ccc2)C(=O)N(CCCC)C)cc1,1
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+Clc1ccccc1-c1n(Cc2nc(N)c(NCCCO)cc2)c(cc1)-c1ccc(OCCCCC)cc1,0
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+O=C(NCCC)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1,0
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+S1(=O)(=O)N([C@]2(C[C@@H]([N@H+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1C)c1cc(F)ccc1,0
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+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)c1ccc(cc1)C(F)(F)F)C,1
+S(=O)(=O)(N(c1ccccc1OC)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C,0
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+FC(F)(F)Oc1ccc(cc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1,1
+O(C)c1ccc(cc1)[C@@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1,1
+FC(F)(F)Oc1ccc(cc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc(ccc1)-c1cncnc1,0
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)c2cccnc2)Cc2cc3OCOc3cc2)CC12CCC2)CC(C)(C)C,1
+Fc1ncccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,1
+Fc1ncc(cc1)C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C\C1CC1,1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)\C=C\C1CC1,1
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)/C(/F)=C/C1CC1,0
+Clc1cc2CC(N=C(NC(Cc3c(csc3CCC)-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C,1
+Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn[nH]c3)C(=O)[O-])c2cc1)(C)C,0
+Clc1cc2CC(N=C(NC(Cc3cscc3-c3cn(nc3)C)C(=O)[O-])c2cc1)(C)C,0
+Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(cnc1)C#CC)c1cc(ncc1)C(F)F,1
+Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cc(F)cnc1)c1ccncc1,0
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+Fc1c2c(ccc1)C(N=C2N)(C=1C=C(C)C(=O)N(C=1)CC)c1cc(ccc1)-c1cc(F)cnc1,1
+n1c2c(cc(cc2)-c2ccccc2C#CC(C)(C)C)ccc1N,1
+O=C(NCCC(C)(C)C)C(Cc1cc2cc(ccc2nc1N)-c1ccccc1C)C,1
+O=C(C)c1ccccc1-c1cc2cc(CC(C(=O)NCCC(C)(C)C)C)c(nc2cc1)N,1
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1nc(OC)ccc1)-c1cc(ccc1)C#N,1
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1OC)-c1cc(ccc1)C#N,1
+s1cc(cc1C12N=C(N)N(C)C(=O)C1CN(C2)c1ncccc1C#N)-c1cc(ccc1)C#N,1
+O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(N[C@@]1(CC(C)C)C)=N,0
+Clc1cc(ccc1)CN1C(=O)[C@](NC1=N)(CC(C)C)C,0
+Clc1cc(ccc1)CN1C(=O)C(NC1=N)(C)C,0
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@@H](COC\C=C\C[C@H](NC2=O)c1ccccc1)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)C)C,0
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)N[C@H](C\C=C\COCC(NC2=O)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)c1ccccc1)C,1
+O1CC(NC(=O)c2cc(cc(c2)C(=O)N[C@@H](C\C=C\C1)c1ccccc1)C)C(O)C[NH2+]Cc1cc(ccc1)C(C)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(OC[C@]([NH3+])(Cc1ccccc1)CO)=O)C(=O)N[C@H](C)c1ccc(F)cc1)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC(O)(Cc1ccccc1)C[NH3+])=O)C(=O)NC(C)c1ccc(F)cc1)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(OCC([NH2+]C)(Cc1ccccc1)CO)=O)C(=O)NC(C)c1ccc(F)cc1)C,0
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cncnc2)cc1,1
+Clc1ccccc1-c1n(Cc2nc(N)c(OCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1,1
+Clc1ccccc1-c1n(Cc2nc(N)c(NCCO)cc2)c(cc1)-c1ccc(Oc2cncnc2)cc1,1
+FC(F)(F)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)c1cc(N2CCCC2=O)cc(NCC)c1)Cc1ccccc1,1
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(C)c(NCC)c1)Cc1ccccc1,1
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c(OC)c(NCC)c1)Cc1ccccc1,0
+O=C1N(CCC1)c1cc(cc(NCC)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1,1
+O(CCC)c1cc(cc(N2CCCC2=O)c1)C(=O)N[C@H]([C@H](O)C[NH2+][C@H](C(=O)NC1CCCCC1)C)Cc1ccccc1,0
+O=C1N(CCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)N[C@@H](C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C(=O)N[C@H](C)c1ccccc1)C,1
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1ccccc1)C(=O)NC(C)c1ccccc1)C,1
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccc(F)cc1)C)COCc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C,0
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1)C,1
+S1(=O)(=O)N(c2cc(cc3c2n(cc3CC)CC1)C(=O)N[C@H]([C@H](O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)Cc1ccccc1)C,1
+S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]Cc1cc(OC)ccc1)Cc1ccccc1,1
+Clc1cc2nc(n(c2cc1)C(CC(C)C)CC(=O)NCc1ncccc1)N,0
+Clc1cc2nc(n(c2cc1)C(CC(=O)NCc1ncccc1)CC)N,0
+Clc1cc2nc(n(c2cc1)CCCC(=O)N(Cc1cc(F)ccc1)C)N,0
+Clc1cc2nc(n(c2cc1)CCCC(=O)NCc1cc(F)ccc1)N,0
+Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ocnn3)c2cc1)(C)C,0
+Clc1cc2CC(N=C(NC(Cc3ccccc3)c3oc(nn3)C)c2cc1)(C)C,0
+Clc1cc2CC(N=C(NC(Cc3ccccc3)c3ncccn3)c2cc1)(C)C,0
+Clc1cc2CC(N=C(NC(Cc3ccccc3)c3nc(ccn3)C)c2cc1)(C)C,0
+Clc1cc2nc(n(c2cc1)CCCC(=O)N(CC1CCCCC1)C)N,0
+Clc1cc2nc(n(c2cc1)CCCC(=O)NCC1CCCCC1)N,0
+O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C=1[C@H](CCC)C(C(=O)C)=C(N(CC(OC(C)C)=O)C=1C)C)Cc1ccccc1,0
+O(C)c1cc(ccc1)C[NH2+]C[C@@H](O)[C@@H](NC(=O)C1=CN(CC(OC(C)C)=O)C(C)=C(C(=O)C)[C@H]1C)Cc1ccccc1,0
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+O=C1N(C)C(=NC(=C1)CCc1ccccc1)N,0
+Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1)c1ccccc1,0
+O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC1c1ccccc1,0
+O=C1N(C)C(=NC(C1)(C)C1CC1c1ccccc1)N,0
+O=C1N(C)C(=NC(C1)(C)[C@H]1C[C@@H]1c1ccccc1)N,0
+n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C,0
+n1cc(ccc1)-c1cc(ccc1)C1(N=C(C(C)C)C(=N1)N)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC([NH3+])(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NCC(O)(Cc1ccccc1)CO)C(=O)NC(C)c1ccc(F)cc1)C,0
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]CCCOC(C)(C)C)C1,0
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH3+])C1,0
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+Clc1cc(ccc1)-c1cc(ccc1)C1(OCCC(=N1)N)C,0
+O1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N,0
+S(=O)(=O)(N(C)c1cc(cc(c1)CNC(=O)C([NH3+])(Cc1ccccc1)C)C(=O)NC(C)c1ccc(F)cc1)C,0
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+O(C)c1cc(ccc1)-c1cc(ccc1)CCC=1N=C(N)N(C)C(=O)C=1,0
+O=C1N(C)C(=NC(=C1)CCc1cc(ccc1)-c1ccccc1)N,0
+Fc1cc(cnc1)-c1cc(ccc1)C1(N=C(N)C2N1CCCC2)C,0
+Fc1cc(cnc1)-c1cc(ccc1)C1(N=C(N)[C@@H]2N1CCCC2)C,0
+FC(F)(F)c1ccc(cc1)\C=C\C(=O)N[C@@H](Cc1ccc([N+](=O)[O-])cc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C,0
+FC(F)(F)c1ccc(cc1)\C=C\C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C,0
+Clc1cnccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1,0
+O1CC2(N=C1N)c1cc(ccc1Oc1c2cc(OC)cc1)-c1ccncc1,0
+Clc1cc(-c2cc(ccc2)C2(N=C(OC2)N)c2ccc(OC)cc2)c(F)cc1,0
+Clc1cc(ccc1)-c1cc(ccc1)C1(N=C(OC1)N)c1ccc(OC)cc1,0
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)CCCOC)C,0
+S(=O)(=O)(N(C)c1cc2cc(c1)C(=O)NC(OCCOC)c1cc(COCC(NC2=O)C(O)CC(C(C)C)C(=O)NCC(C)C)ccc1)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1oc(cn1)C(C)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1occ(n1)C(C)(C)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CNc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)CNc1ccc(F)cc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C,0
+s1cc(nc1N)C(Cc1cc([N+](=O)[O-])ccc1OC)c1ccc(OC)cc1,0
+s1cc(nc1N)C(Cc1ccccc1)c1ccc(OC)cc1,0
+Fc1cc(cc(F)c1)CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1,0
+O=C1N(Cc2ccccc2)C(=NC1(C1CCCCC1)c1ccccc1)N,0
+Fc1ncccc1-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1,0
+Fc1ncc(cc1)-c1cc2c(Oc3c(cc(OC)cc3)C23N=C(OC3)N)cc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCC1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1(OCCC1)C,0
+S1(=O)(=O)CC(Cc2cc3c([nH]nc3CCC)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,0
+S1(=O)(=O)CC(Cc2cc3c([nH]nc3)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nn(cc1)CC(C)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nn(cc1)C(C)(C)C,0
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C(C)(C)c1cc(ccc1)C(C)(C)C,0
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]Cc1cc(ccc1)C(C)(C)C,0
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCCC2)N)c1cc2OCOc2cc1,0
+Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2C1=NCCC2)N)c1cc2OC(F)(F)Oc2cc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1onc(c1)CC(C)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1onc(c1)C(C)(C)C,0
+Fc1ncccc1-c1cc(ccc1)C1([NH+]=C(N2C1=NCC2)N)c1ccc(OC(F)(F)F)cc1,1
+Fc1ncccc1-c1cc(ccc1)[C@]1([NH+]=C(N2CC(N=C12)(C)C)N)c1ccc(OC(F)(F)F)cc1,0
+S1(=O)(=O)CC(Cc2cc(OC(C(F)(F)F)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1,1
+Brc1cc(ccc1O)CC1CS(=O)(=O)CC([NH2+]Cc2nccc(c2)C(C)C)C1O,0
+Oc1ccc(cc1-c1cc(cnc1)C#CC)C1(N=C(C)C(=N1)N)C1CC1,1
+Clc1cc(cnc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CC1,0
+O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]Cc1cc(ccc1)C(C)C)C,1
+O1CCCCOc2nc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C(C)c1cc(ccc1)C(C)C)C,1
+Fc1c2c(ccc1)C(N=C2N)(c1cc(C#N)c(OC)c(c1)C)c1cc(ccc1)-c1cncnc1,1
+Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1,0
+o1ccc(C)c1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1,1
+o1cccc1C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1,1
+Clc1ccc(nc1)C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1,1
+Clc1cc(Cl)cnc1C(=O)Nc1cc(C2(N=C(N)COC2)C)c(F)cc1,1
+Fc1ncccc1-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1,1
+Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(N)N(C)C3=O)(C)C)cc1,1
+Clc1nc2c(cc1)C1(CCC2)C[NH2+]CC1C(=O)N1CCC(CC1C1CCCCC1)c1ccccc1,1
+O=C(N1CCC(CC1C1CCCCC1)c1ccccc1)C1C[NH2+]CC12CCCc1nc(ccc12)C,1
+Fc1ccc(OC)cc1-c1cc(ccc1)C1(N=C(N2C1=NCC(F)(F)C2)N)c1ccncc1,1
+Fc1c(cccc1OC)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1,1
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COCC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1,1
+Fc1cc(cc(F)c1)C[C@H](NC(=O)c1c2cccnc2n(c1)C(=O)N1CCCC[C@@H]1COC)[C@H](O)C[NH2+]Cc1cc(OC)ccc1,1
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2[nH]cc(c2c1)CC)Cc1ccccc1,1
+FC(F)(F)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2n(cc(c2c1)CC)C)Cc1ccccc1,1
+FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC(F)F)cc1,1
+FC1(F)CN2C(=NC1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1,1
+Clc1cc(cc(F)c1)-c1cc2c(SC(CC23N=C(N)N(C)C3=O)(C)C)cc1,1
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+Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)c4c(N=3)cccc4)c2cc1)(C)C,0
+O=C1N(CC(=NC1(C)c1cc(NC(=O)c2ncc(nc2)C)ccc1)N)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COc1ccccc1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C,0
+O1c2c(cc(cc2)-c2ccncc2)C2(N=C(N)N(C)C2=O)CC1(C)C,0
+S1(=O)(=O)CC(Cc2cc(Cc3cc(ccc3)C)c(O)cc2)C(O)C([NH2+]Cc2cc(ccc2)C(C)C)C1,0
+s1cccc1-c1cc(ccc1)C1CC1C1(N=C(N)N(C)C(=O)C1)C,0
+S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc3c([nH]cc3)cc2)C)CN1C)c1cc(F)ccc1,0
+S(=O)(=O)(Nc1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)Cc1ccccc1,0
+O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)C)=N,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC[NH2+]CC1)c1cc(ccc1)C(C)(C)C,0
+O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](O)C[C@H](C(=O)NCC(C)C)C)CC(C)C)c1c2c(ccc1)cccc2,0
+S(=O)(=O)(N(c1cc(ncc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ccccc1)C,0
+O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)CCc1ccccc1)N,0
+Clc1ccc(nc1)C(=O)Nc1cc2c(CCC23N=C(SC3)N)cc1,0
+S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1ccncc1)c1cc(F)ccc1,0
+O=C(N1CCC(CC1)c1ccccc1)C1C[NH2+]CC12CCCc1c2cccc1,0
+S(=O)(=O)(C)c1ccc(cc1)-c1ccccc1C1C[NH2+]CC1C(=O)N1CCOCC1c1ccccc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCOC1,0
+S(=O)(=O)(N(c1ccccc1)c1nc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)C,0
+O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C,0
+O=C(NC1CCC1)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1,0
+Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(=O)NN=3)c2cc1)(C)C,0
+O(C)C1CC(N=C1N)(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1,0
+O1CC(N=C(N)C1)(C)c1cc(ccc1)-c1cc(OC)ccc1,0
+S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1cccnc1)c1cc(F)ccc1,0
+s1cc(nc1CC(C)(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CC1,0
+O1CCC(CC1)C1(N=C(C)C(=N1)N)c1cc(ccc1)-c1cc(OC)ccc1,0
+O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CCC1CCCCC1)CC(C)C)=N,0
+O=C1N(C)C(=NC(C1)(C)C1CC1c1cc(ccc1)\C=C\c1ccccc1)N,0
+OC(C(NC(=O)C1CC(CCC1)C1(NC(=O)C)CCCC1)Cc1ccccc1)CC(C(=O)NCCCC)C,0
+O=C1N(C)C(=NC1(c1ccccc1)c1ccncc1)N,0
+n1cc(cnc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)Cc1ccccc1,0
+Clc1cc2CC(N=C(NC(Cc3cscc3C3CC3)C(=O)[O-])c2cc1)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1ncnc(c1)C(C)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(N2C3CC(OC3)C2)ccc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCOC1)c1cc(-n2nccc2)ccc1,0
+O1c2c(cc(cc2)-c2ncccc2)C2(N=C(N)N(C)C2=O)CC1(C)C,0
+s1ccnc1N1S(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)C1)c1cc(F)ccc1,0
+O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)CC1CCCCC1)=N,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1nc(on1)C([NH3+])(Cc1ccccc1)C)C,0
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(OC1)N)C,0
+S1CCC(N=C1N)(C)c1cc(ccc1)-c1cc(OC)ccc1,0
+S1CC(N=C(N)C1)(C)c1cc(ccc1)-c1cc(OC)ccc1,0
+Clc1cc(cnc1)-c1cc2c(CC(CC23N=C(SC3)N)(C)C)cc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(N2C3CC(CC3)C2)ccc1,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C(O)CC(OC)COCC1CC1)COc1cc(F)cc(F)c1)C(=O)NC(C)c1ccccc1)C,0
+Clc1cc2CC(N=C(NC(Cc3cscc3-c3ccncc3)C(=O)[O-])c2cc1)(C)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1onc(n1)C([NH3+])(Cc1ccccc1)C)C,0
+S(=O)(=O)(N(C)c1nc(N(CC2CC2C)C)cc(c1)C(=O)NC(C(O)CC(OC)COCc1ccc(OC)cc1)COc1cc(F)cc(F)c1)C,0
+S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1occn1)c1cc(F)ccc1,0
+Clc1ccccc1-c1cc(ccc1)C[NH+]1CCC2(N(S(=O)(=O)NC2)c2cc(F)ccc2)CC1C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(ccc1)C1OCCCC1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C(N1CCC(CCCC)C1=O)C)C(O)C1[NH2+]Cc2c(C1)cccc2,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(-n2ccnc2)ccc1,0
+S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc(OC(C)C)ccc2)C)CN1c1ncccn1)c1cc(F)ccc1,0
+S1(=O)(=O)N(c2c3n(cc(c3c(cc2)C(=O)NC(C(O)CC(OC)COCc2ccc(OC)cc2)COc2cc(F)cc(F)c2)CC)CC1)C,0
+n1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CCCCC1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCNC2=O)ccc1,0
+O(C)c1cc(ccc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1,0
+O1CC2(N=C1N)CC(Cc1c2cc(cc1)-c1cncnc1)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCOC2=O)ccc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCOCC2=O)ccc1,0
+Clc1cc2CC(N=C(NC(Cc3cscc3-c3n[nH]cc3)C(=O)[O-])c2cc1)(C)C,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC)C(=O)NC(C(O)CC(C(=O)NC(C(C)C)C(=O)NCc1ccccc1)C)COCc1cc(F)cc(F)c1)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CCCC)C)C(O)C1[NH2+]Cc2c(C1)cccc2,0
+O=C(NC1CC1)c1ccc(cc1)-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccccc1,0
+S1(=O)(=O)N(C2(CC([NH+](CC2)Cc2cc3c([nH]nc3CC)cc2)C)CN1C)c1cc(F)ccc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(ccc1)C(=O)N(CCC)CCC)C(O)C1[NH2+]Cc2c(C1)cccc2,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)-c1occc1,0
+O=C1N(C)C(=NC1(C1CCCCC1)C1CCCCC1)N,0
+O1CCCC1CN1C(=O)C(N=C1N)(C1CCCCC1)c1ccccc1,0
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C,0
+S1CCC(=NC1(C)c1cc(ccc1)-c1cncnc1)N,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCNC2=O)ccc1,0
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(-n2nccc2)ccc1,0
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Nc2cncnc2)cc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1,0
+S1(Oc2c(N1c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)cccc2)(=O)=O,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nn(cc1)CC(C)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cc(ccc2n(c1)C(=O)N(CCCC)C)C(OCc1ccccc1)=O)C(O)C[NH2+]Cc1cc(OC)ccc1,0
+O=C1N(C)C(=NC1(C1CCCCC1)c1cc(NC(=O)c2n(ccc2)C)ccc1)N,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCN(C1)C(OCc1ccccc1)=O)c1cc(ccc1)C(C)(C)C,0
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccccc2)cc1,0
+S(=O)(=O)(N(C)c1cc(cc(c1)C(=O)NC(C)c1ccc(F)cc1)-c1nc([nH]n1)C([NH3+])(Cc1ccccc1)C)C,0
+Clc1cc2CC(N=C(NC(Cc3cscc3-c3occn3)C(=O)[O-])c2cc1)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCC2=O)ccc1,0
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ncccc2)cc1,0
+O(C)c1cc(ccc1)-c1cc(ccc1)C1(N=C(C)C(=N1)N)C1CCN(CC1)C(=O)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCCC1=O,0
+S1CC(=NC1(c1cc(ccc1)-c1cccnc1)c1ccc(OC)cc1)N,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(cnc1)CC(C)(C)C,0
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C12N=C(SCC1C2)N,0
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CC1)c1cc(ccc1)[C@H]1CCOC1,0
+Clc1cc2CC(N=C(NC(Cc3ccccc3)C=3NC(ON=3)=O)c2cc1)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCOCC2=O)ccc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cc(c[n+]([O-])c1)CC(C)(C)C,0
+Brc1ccsc1CC(NC1=NC(Cc2c1ccc(Cl)c2)(C)C)C(=O)[O-],0
+O=C1c2c(cc(cc2)-c2cncnc2)C2(N=C(N)N(C)C2=O)CC1(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCOCC2)ccc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nccc(c1)C(C)(C)C,0
+s1c2c(nc1C)C(=NC2(c1cc(ccc1)-c1cncnc1)c1ccc(OC)cc1)N,0
+S1CCC(=NC1(C)c1cc(ccc1)-c1cc(OC)ccc1)N,0
+o1cc(cc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1,0
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C,0
+Brc1ccccc1C1C[NH2+]CC1C(=O)N1CCC(CC1c1ccccc1)c1ccccc1,0
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2ccncc2)cc1,0
+Clc1cc2CC(N=C(NC(Cc3cscc3CCC3CC3)C(=O)[O-])c2cc1)(C)C,0

dataset/physiological/bace/bace_val.csv

@@ -0,0 +1,152 @@
+smiles,Class
+S1(=O)(=O)CC(Cc2cc(F)c3NCC4(CCC4)c3c2)C(O)C([NH2+]Cc2cc(ccc2)C(C)(C)C)C1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(ccc1)C1CCOCOC1,0
+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)c2c1cccc2)C,0
+S1(=O)(=O)N(C2C=C(C=C3N(CC[NH+](C23)CC1)CC)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)C,0
+s1nc(cc1)-c1cc2c(OC(CC23N=C(N)N(C)C3=O)(C)C)cc1,0
+S1CC(=NC1(c1cc(ccc1)-c1cc(OC)ccc1)c1ccncc1)N,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2cccnc2)CC1)c1cc(ccc1)C(C)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)c1cc(cc(c1)C)C(=O)N(CCC)CCC)C(O)C1[NH2+]CC[NH2+]C1,0
+S1(=O)(=O)Nc2cc(cc3c2n(cc3CC)CCC1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1,0
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nccnc2)cc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1nnn(c1)CC(C)(C)C,0
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CC1)c1ccccc1)C,0
+O(C)c1cc(ccc1)C[NH2+]CC(O)C(NC(=O)c1cc(N2CCCC2=O)c2NC(=O)N(c2c1)CC)Cc1ccccc1,0
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2nnccc2)cc1,0
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2cccnc2)cc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1nnn(c1)C12CC3CC(C1)CC(C2)C3,0
+O=C1N(CC2CCC(CC2)C(=O)[O-])C(=NC1(C1CCCCC1)c1ccccc1)N,0
+O1c2cc(ccc2OC1)C(=O)Nc1cc(ccc1)C1(N=C(N)N(C)C1=O)C1CCCCC1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCN(CC1)C(=O)N)c1cc(ccc1)C(C)(C)C,0
+s1cccc1-c1cc(ccc1)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1,0
+S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC#C)Cc1ccccc1)(=O)=O,0
+O=C1N(Cc2ccc(cc2)CNC(=O)NCCCC)C(NC1(CC1CCCCC1)CCC1CCCCC1)=N,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CC1)c1cn(nc1)CC(C)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2C3CC(CC3)C2=O)ccc1,0
+FC(F)Oc1ccc(cc1)[C@@]1(N=C(N)N(C)C1=O)c1cc(ccc1)C#CC1CCCCC1,0
+O(C)c1ccc(cc1)C1(N=C(n2nc(cc12)C)N)c1cc(ccc1)-c1cncnc1,0
+s1cc(cc1C(C)C)C1([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)CCCCC1,0
+S(=O)(=O)(N(C1CCCCC1)c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C(C(=O)NC1CCCCC1)C)C,0
+Fc1cc(cc(F)c1)C[C@H](NC(=O)C)[C@H](O)C[NH2+]C1(CCOCC1)c1cc(ccc1)[C@H]1CCOC1,0
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]Cc1cc(ccc1)C(F)(F)F)c1ncccc1)C,0
+Clc1ccccc1-c1n(Cc2nc(N)ccc2)c(cc1)-c1ccc(Oc2sccn2)cc1,0
+O1c2c(cc(cc2)C2CCCCC2)C2(N=C(N)N(C)C2=O)CC1(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCOC1)c1cc(-n2nccc2)ccc1,0
+n1cc(ccc1)-c1cc(ccc1)C1(N=C(N2C1=NCCC2)N)c1ccncc1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCCC1)c1cc(N2CCCCC2=O)ccc1,0
+O1c2cc(ccc2OC1)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1,0
+S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]C1CC1)Cc1ccccc1)(=O)=O,0
+S(=O)(=O)(N(c1cc(ccc1)C(=O)NC(Cc1ccccc1)C(O)C[NH2+]C1CCCCC1)c1ccccc1)C,0
+S(C(C)C)C(NC(=O)C(C(C)C)CC(O)C1NC(=O)c2cc(N(S(=O)(=O)C)C)cc(c2)C(=O)NC(c2cc(COC1)ccc2)c1ccccc1)C(=O)NCc1ccccc1,0
+s1cc(cc1)-c1cc(ccc1)C1(N=C(N)N(C)C1=O)c1ccncc1,0
+O1c2c(cc(NC(=O)c3oc(cc3)C)cc2)C2(N=C(N)N(C)C2=O)CC1(C)C,0
+S1(=O)CC(Cc2cc(OC(COC)C(F)(F)F)c(N)c(F)c2)C(O)C([NH2+]Cc2nccc(c2)C(C)(C)C)C1,0
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCCC1)c1cc(ccc1)C(C)(C)C,0
+Fc1cc(cc(F)c1)CC(NC(=O)c1c2cccnc2n(c1)C(=O)N(CC1CC1)CCC)C(O)C[NH2+]Cc1cc(OC)ccc1,0
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+S1(Oc2cc(cc3c2n(cc3CC)CC1)C(=O)NC([C@H](O)C[NH2+]CC1CCOCC1)Cc1ccccc1)(=O)=O,1
+s1ccnc1NC1CCC([NH2+]CC(O)C(NC(=O)C)Cc2cc(F)cc(F)c2)(CC1)c1cc(ccc1)C(C)(C)C,1
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+Fc1c2c(ccc1)C(N=C2N)(c1cc(ccc1)-c1cncnc1)c1nc(C)c(OC)c(c1)C,1
+Fc1ccccc1C(=O)NC(Cc1cc2OCOc2cc1)C(O)C[NH2+]C1CC2(Oc3ncc(cc13)CC(C)(C)C)CCC2,1
+Fc1cc(cc(F)c1)CC(NC(=O)C)C(O)C[NH2+]C1(CCC(Nc2ncccc2)CC1)c1cc(ccc1)C(C)(C)C,1
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1cncnc1)c1cn(nc1)C1CCCC1)N,1
+O=C1N(C)C(=NC1(c1cc(ccc1)-c1nccnc1)c1ccncc1)N,1
+O(c1cc(ccc1OC)C1(N=C(N)N(C)C1=O)c1cc(ccc1)-c1cccnc1)C1CCCC1,1
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+O1CCCCNc2cc(cc(c2)C(=O)NC(Cc2cc1ccc2)C(O)C[NH2+]C1(CCC1)c1cc(ccc1)C(C)(C)C)COC,1
+O1c2ncc(cc2C([NH2+]CC(O)C(NC(=O)COC)Cc2cc(ccc2)-c2nccn2C)CC12CCC2)CC(C)(C)C,1
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+Clc1ccc(nc1)C(=O)Nc1cc(ccc1)C1(N=C(N)C[NH+](C1)C)C,1
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dataset/physiological/clintox/clintox_test.csv

@@ -0,0 +1,149 @@
+smiles,FDA_APPROVED,CT_TOX
+C[C@@]1(C(=O)N2[C@H](C(=O)N3CCC[C@H]3[C@@]2(O1)O)Cc4ccccc4)NC(=O)[C@@H]5C[C@@H]6c7cccc8c7c(c[nH]8)C[C@H]6[NH+](C5)C,1,0
+C[C@@]1([C@@H](N2[C@H](S1(=O)=O)CC2=O)C(=O)[O-])Cn3ccnn3,1,0
+C[C@@](c1ccccc1)(c2ccc(cc2)Cl)OCC[C@H]3CCC[NH+]3C,1,0
+c1nc2c(nc(nc2n1[C@@H]3C[C@@H](C=C3)CO)N)NC4CC4,1,0
+c1nc2c(n1[C@H]3C[C@@H]([C@H](O3)CO)O)NC=[NH+]C[C@H]2O,1,0
+c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N,1,0
+c1cnc2cc3c(cc2n1)[C@@H]4C[C@H]3C[NH2+]C4,1,0
+c1cnc(nc1)N2CC[NH+](CC2)CCCCN3C(=O)CC4(CCCC4)CC3=O,1,0
+C1CN1P(=S)(N2CC2)N3CC3,1,0
+C1CN(CCN1CC2=CC3=C(C=C2)OC(O3)(F)F)C(=O)NC4=C(C=CN=C4)Cl,0,1
+C1CN(CCN1C(=O)CCBr)C(=O)CCBr,1,0
+c1ccnc(c1)[N-]S(=O)(=O)c2ccc(cc2)N,1,0
+c1ccnc(c1)[N-]S(=O)(=O)c2ccc(cc2)/N=N/c3ccc(c(c3)C(=O)[O-])O,1,0
+c1ccnc(c1)[C@H](c2ccc(cc2)Cl)OC3CC[NH+](CC3)CCCC(=O)[O-],1,0
+C1CCN[C@@H](C1)C2(CN(C2)C(=O)C3=C(C(=C(C=C3)F)F)NC4=C(C=C(C=C4)I)F)O,0,1
+c1ccn2c(c1)nn(c2=O)CCC[NH+]3CCN(CC3)c4cccc(c4)Cl,1,0
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+c1ccn(c(=S)c1)[O-],1,0
+C1CCCN(CCC1)CC[NH+]=C(N)N,1,0
+c1ccc2c(c1)cnnc2NN,1,0
+c1ccc2c(c1)CCN3C2CN(CC3=O)C(=O)C4CCCCC4,1,0
+c1ccc2c(c1)cccc2CC3=[NH+]CCN3,1,0
+c1ccc2c(c1)CCCC2C3=[NH+]CCN3,1,0
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dataset/physiological/clintox/clintox_train.csv

@@ -0,0 +1,1183 @@
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dataset/physiological/clintox/clintox_val.csv

@@ -0,0 +1,149 @@
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dataset/physiological/sider/sider_blood_and_lymphatic_system_disorders_test.csv

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dataset/physiological/sider/sider_congenital_familial_and_genetic_disorders_val.csv

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