Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated
Datasets:
Drug_ID stringlengths 1 92 | Drug stringlengths 2 221 | Y stringlengths 4 19 | SMILES_original stringlengths 2 221 | SMILES_canonical stringlengths 2 221 | structure_key stringlengths 6 225 | structure_status stringclasses 1
value | wildcard_atom_count stringclasses 1
value | source_dataset stringclasses 1
value | source_table stringclasses 1
value | source_row_first int64 1 910 | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|
(-)-epicatechin | Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 | -6.2199998 | Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 | Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2 | ["Oc1cc(O)c2c(c1)OC(c1ccc(O)c(O)c1)C(O)C2"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 1 | 1 |
DMXAA-G | Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C | -6.52 | Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C | Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C | ["Cc1ccc2c(=O)c3cccc(CC(=O)OC4OC(C(=O)O)[C@@H](O)[C@@H](O)[C@@H]4O)c3oc2c1C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 8 | 1 |
EF5170 | CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -5.79 | CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | ["CCCCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 12 | 1 |
EF5232 | CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -5.29 | CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | ["CCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 13 | 1 |
EF5242 | CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | -4.7399998 | CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1 | ["CCCCCCC(C)OC(=O)COc1ccc(C(=O)CN2CCN(C3CCNCC3)CC2=O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 14 | 1 |
EF5264 | CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1 | -4.5100002 | CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1 | CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1 | ["CC(=O)OC(C)OC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCOCC4)cc3)C(=O)C2)CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 19 | 1 |
EF5292 | CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1 | -4.4400001 | CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1 | CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1 | ["CC(C)(C)C(=O)OCOC(=O)N1CCC(N2CCN(CC(=O)c3ccc(OCC(=O)OC4CCCCC4)cc3)C(=O)C2)CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 24 | 1 |
elarofiban | O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1 | -6.21 | O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1 | O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1 | ["O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccnc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 25 | 1 |
5-chlorosalicylic acid | O=C(O)c1cc(Cl)ccc1O | -4.98 | O=C(O)c1cc(Cl)ccc1O | O=C(O)c1cc(Cl)ccc1O | ["O=C(O)c1cc(Cl)ccc1O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 26 | 1 |
famotidine | NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | -6.0700002 | NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | ["NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 30 | 1 |
hexapeptide 08 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.8200002 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | ["C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 44 | 1 |
hexapeptide 12 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | -5.8200002 | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O | ["C[C@@H]1NC(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@@H](C)NC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 47 | 1 |
hexapeptide 20 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.8200002 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O | ["C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 51 | 1 |
acetaminophen | CC(=O)Nc1ccc(O)cc1 | -4.4400001 | CC(=O)Nc1ccc(O)cc1 | CC(=O)Nc1ccc(O)cc1 | ["CC(=O)Nc1ccc(O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 52 | 1 |
hexapeptide 23 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.8200002 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | ["C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 54 | 1 |
hexapeptide 24 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O | -5.8200002 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O | ["C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 55 | 1 |
hexapeptide 26 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | -5.3000002 | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O | ["C[C@@H]1NC(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 57 | 1 |
hexapeptide 37 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | -5.8200002 | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | ["C[C@@H]1NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 64 | 1 |
hexapeptide 47 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | -5.3000002 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | ["C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)NC(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 68 | 1 |
hexapeptide 56 | C[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | -5.0999999 | C[C@H]1C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | ["C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 74 | 1 |
hexapeptide 57 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | -5.1500001 | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O | ["C[C@@H]1NC(=O)[C@@H](C)N(C)C(=O)[C@@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@H](C)N(C)C(=O)[C@@H](C)N(C)C1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 75 | 1 |
hexapeptide 58 | C[C@H]1C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | -5.3000002 | C[C@H]1C(=O)N(C)[C@H](C)C(=O)N(C)[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N1C | C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N1C | ["C[C@@H]1C(=O)N(C)[C@@H](C)C(=O)N[C@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N(C)[C@H](C)C(=O)N1C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 76 | 1 |
alminoprofen | C=C(C)CNc1ccc(C(C)C(=O)O)cc1 | -4.3400002 | C=C(C)CNc1ccc(C(C)C(=O)O)cc1 | C=C(C)CNc1ccc(C(C)C(=O)O)cc1 | ["C=C(C)CNc1ccc(C(C)C(=O)O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 82 | 1 |
indomethacin | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | -4.6900001 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 | ["COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 84 | 1 |
lisinopril | NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | -7.389999900000001 | NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O | ["NCCCC[C@H](N[C@@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@H]1C(=O)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 90 | 1 |
LY366799 | CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21 | -4.54 | CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21 | CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21 | ["CC(C)S(=O)(=O)n1c(N)nc2ccc(/C(=C/C(N)=O)c3ccccc3F)cc21"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 94 | 1 |
methylscopolamine | C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C1OC12.[Br-] | -6.1599998 | C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C1OC12.[Br-] | C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C1OC12.[Br-] | ["C[N+]1(C)[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1C1OC12.[Br-]"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 98 | 1 |
amoxicillin | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | -6.1524997 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O | ["CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 100 | 1 |
naringenin | O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | -4.6550002 | O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 | ["O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 104 | 1 |
neolignan smi08 | C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 | -4.5500002 | C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 | C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 | ["C=CCc1cc(OC)c(OC(C)C(O)c2cc(OC)c(OC)c(OC)c2)c(OC)c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 110 | 1 |
oxacillin | Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 | -5.579999900000002 | Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@H]12 | Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O | ["Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 112 | 1 |
PNU200647 | N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1 | -4.6500001 | N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1 | N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1 | ["N/C(=N/O)c1ccc2[nH]c(-c3ccccn3)nc2c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 115 | 1 |
PNU200969 | CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | -6.1500001 | CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1 | ["CCOC(=O)NC(=N)c1ccc2[nH]c(Cc3nc4ccccc4[nH]3)nc2c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 117 | 1 |
propranolol ester | CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1 | -4.5100002 | CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1 | CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1 | ["CC(C)NC[C@H](COc1cccc2ccccc12)OC(=O)C1CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 122 | 1 |
quinidine | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | -4.6900001 | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | ["C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 124 | 1 |
rapamycin | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | -4.96 | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | ["CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 127 | 1 |
SACV | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO | -5.329999900000002 | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO | ["C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)CO"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 128 | 1 |
scopolamine | CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | -4.928 | CN1[C@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 | ["CN1[C@@H]2CC(OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 129 | 1 |
serotonin | NCCc1c[nH]c2ccc(O)cc12 | -4.8600001 | NCCc1c[nH]c2ccc(O)cc12 | NCCc1c[nH]c2ccc(O)cc12 | ["NCCc1c[nH]c2ccc(O)cc12"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 130 | 1 |
sulfasalazine | O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | -5.378171 | O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O | ["O=C(O)c1cc(/N=N/c2ccc(S(=O)(=O)Nc3ccccn3)cc2)ccc1O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 134 | 1 |
tenidap | NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21 | -4.5700002 | NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21 | NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21 | ["NC(=O)N1C(=O)C(C(=O)c2cccs2)c2cc(Cl)ccc21"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 135 | 1 |
ursolic acid | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C | -5.5500002 | C[C@@H]1[C@H]2C3=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@@]2(C(=O)O)CC[C@H]1C | C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12 | ["C[C@H]1[C@H](C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 141 | 1 |
VACV | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)C(C)C | -5.3499999 | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)C(C)C | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)C(C)C | ["C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)C(C)C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 142 | 1 |
verapamil | COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | -4.579999900000002 | COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | ["COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 143 | 1 |
benzylpenicillin | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O | -6.0250001 | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O | CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O | ["CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 151 | 1 |
zidovudine | Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O | -5.0599999 | Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O | Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O | ["Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)[nH]c1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 152 | 1 |
CA-DADLE | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O | -5.880000099999998 | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O | CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\c2ccccc2OC1=O | ["CC(C)C[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)/C=C\\c2ccccc2OC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 153 | 1 |
camptothecin | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | -4.1100001000000015 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1 | ["CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3ccccc3nc2-1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 155 | 1 |
cefazolin | Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 | -6.23 | Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 | Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1 | ["Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)Cn4cnnn4)[C@H]3SC2)s1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 157 | 1 |
ceftriaxone | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1 | -6.764999900000001 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1 | ["CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(N)n1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 158 | 1 |
cimetidine | C/N=C(\NC#N)NCCSCc1[nH]cnc1C | -5.9000001 | C/N=C(\NC#N)NCCSCc1[nH]cnc1C | C/N=C(\NC#N)NCCSCc1[nH]cnc1C | ["C/N=C(\\NC#N)NCCSCc1[nH]cnc1C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 162 | 1 |
Lef53 | NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 | -7.4317985 | NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 | NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1 | ["NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](N)Cc1ccc(O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 172 | 1 |
9 | CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1 | -4.6197886 | CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1 | CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1 | ["CC(C)CNC(=O)[C@H](C)NC[C@H](Cc1ccccc1)NC(=O)c1cc(CCC2C[C@@H]2C)cc(N(C)S(C)(=O)=O)c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 179 | 1 |
2n | CCOC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | -4.5528421 | CCOC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | CCOC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | ["CCOC(=O)c1c(Cl)cccc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 181 | 1 |
2k | C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F | -4.6382723 | C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F | C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F | ["C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 182 | 1 |
1 | CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1 | -5.387216099999999 | CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1 | CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1 | ["CCCN(Cc1ccoc1)C(=O)c1cc(C)cc(OCC2(CON=C(N)N)CC2)c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 193 | 1 |
22 | N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCONC(=N)N | -5.741402099999998 | N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCONC(=N)N | N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCONC(=N)N | ["N#Cc1ccc(NCC(F)(F)c2cccc(F)c2)c(F)c1CC(=O)NCCONC(=N)N"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 196 | 1 |
795-Coptisine chloride (COP) | [Cl-].c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4 | -4.9574246 | [Cl-].c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4 | [Cl-].c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4 | ["[Cl-].c1c2c(cc3c1OCO3)-c1cc3ccc4c(c3c[n+]1CC2)OCO4"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 202 | 1 |
881-13h | C[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1NC(=O)Cc1ccccc1 | -4.9920392 | C[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1NC(=O)Cc1ccccc1 | C[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1NC(=O)Cc1ccccc1 | ["C[C@@H]1O[C@@H](c2ccc(Cl)cc2)OC[C@H]1NC(=O)Cc1ccccc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 207 | 1 |
677-Prednisolone | C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | -5.4436975 | C[C@@]12C=CC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO | C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | ["C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@]43C)[C@@H]1CC[C@]2(O)C(=O)CO"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 213 | 1 |
801-Yohimbine (YOH) | COC(=O)[C@@H]1[C@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 | -4.8124795 | COC(=O)[C@@H]1[C@H](O)CC[C@@H]2CN3CCc4c([nH]c5ccccc45)[C@H]3C[C@H]21 | COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@H]1O | ["COC(=O)[C@H]1[C@@H]2C[C@@H]3c4[nH]c5ccccc5c4CCN3C[C@H]2CC[C@H]1O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 216 | 1 |
808-Asn-Ala-NH2 | CC(NC(=O)C(N)CC(N)=O)C(N)=O | -6.5885487000000005 | CC(NC(=O)C(N)CC(N)=O)C(N)=O | CC(NC(=O)C(N)CC(N)=O)C(N)=O | ["CC(NC(=O)C(N)CC(N)=O)C(N)=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 217 | 1 |
107-zidovudine | Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O | -5.1850867 | Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O | Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O | ["Cc1cn([C@H]2C[C@H]([N-][NH+]=N)[C@@H](CO)O2)c(=O)[nH]c1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 221 | 1 |
205-Fluoxetine | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | -4.9299622 | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | ["CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 226 | 1 |
453-(2E,4E,8Z,10Z)-N-Isobutyldodeca-2,4,8,10-tetraenamide (5) mw=247 | C/C=C\C=C/CC/C=C/C=C/C(=O)NCC(C)C | -4.2441254 | C/C=C\C=C/CC/C=C/C=C/C(=O)NCC(C)C | C/C=C\C=C/CC/C=C/C=C/C(=O)NCC(C)C | ["C/C=C\\C=C/CC/C=C/C=C/C(=O)NCC(C)C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 232 | 1 |
Ampicillin | CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O | -6.0700002 | CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O | CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O | ["CC1(C)SC2C(NC(=O)C(N)c3ccccc3)C(=O)N2C1C(=O)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 238 | 1 |
Artesunate | CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 | -5.4000001 | CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 | CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4 | ["CC1CCC2C(C)C(OC(=O)CCC(=O)O)OC3OC4(C)CCC1C32OO4"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 239 | 1 |
Astemizole | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | -5.1500001 | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1 | ["COc1ccc(CCN2CCC(Nc3nc4ccccc4n3Cc3ccc(F)cc3)CC2)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 240 | 1 |
Atorvastatin | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | -5.3099999 | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O | ["CC(C)c1c(C(=O)Nc2ccccc2)c(-c2ccccc2)c(-c2ccc(F)cc2)n1CC[C@@H](O)C[C@@H](O)CC(=O)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 241 | 1 |
Bicalutamide | CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | -4.6599998 | CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1 | ["CC(O)(CS(=O)(=O)c1ccc(F)cc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 243 | 1 |
Bromazepam | O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 | -4.4000001 | O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 | O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1 | ["O=C1CN=C(c2ccccn2)c2cc(Br)ccc2N1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 245 | 1 |
Chlortetracycline | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 | -6.3200002 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 | ["CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 255 | 1 |
Chlorzoxazone | O=c1[nH]c2cc(Cl)ccc2o1 | -4.190000100000002 | O=c1[nH]c2cc(Cl)ccc2o1 | O=c1[nH]c2cc(Cl)ccc2o1 | ["O=c1[nH]c2cc(Cl)ccc2o1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 256 | 1 |
Clozapine | CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1 | -4.5100002 | CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1 | CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1 | ["CN1CCN(C2=c3ccccc3=Nc3ccc(Cl)cc3N2)CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 258 | 1 |
Cycloserine | NC1CONC1=O | -5.4400001 | NC1CONC1=O | NC1CONC1=O | ["NC1CONC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 260 | 1 |
Danazol | C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@]21C | -4.561461 | C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@]21C | C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@]21C | ["C#C[C@@]1(O)CC[C@@H]2[C@H]3CCC4=Cc5oncc5C[C@@]4(C)[C@@H]3CC[C@]21C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 261 | 1 |
Diltiazem | COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | -4.4043612 | COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | ["COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 265 | 1 |
Fluparoxan (GR50360A) | Fc1cccc2c1O[C@H]1CNC[C@H]1O2 | -3.729485 | Fc1cccc2c1O[C@H]1CNC[C@H]1O2 | Fc1cccc2c1O[C@H]1CNC[C@H]1O2 | ["Fc1cccc2c1O[C@H]1CNC[C@H]1O2"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 272 | 1 |
Grepafloxacin HCl | Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 | -4.8899999 | Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 | Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1 | ["Cc1c(F)c(N2CCNC(C)C2)cc2c1c(=O)c(C(=O)O)cn2C1CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 278 | 1 |
Guanabenz | NC(N)=NN=Cc1c(Cl)cccc1Cl | -4.329999900000002 | NC(N)=NN=Cc1c(Cl)cccc1Cl | NC(N)=NN=Cc1c(Cl)cccc1Cl | ["NC(N)=NN=Cc1c(Cl)cccc1Cl"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 279 | 1 |
Ketanserin | O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | -4.4400001 | O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1 | ["O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 284 | 1 |
Losartan | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | -6.0727587 | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | ["CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 291 | 1 |
Loxoprofen | CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 | -4.3499999 | CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 | CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1 | ["CC(C(=O)O)c1ccc(CC2CCCC2=O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 293 | 1 |
Meloxicam | Cc1cnc(N/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)s1 | -4.7058601 | Cc1cnc(N/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)s1 | Cc1cnc(N/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)s1 | ["Cc1cnc(N/C(O)=C2/C(=O)c3ccccc3S(=O)(=O)N2C)s1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 295 | 1 |
Olopatadine | CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 | -5.0100002 | CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 | CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21 | ["CN(C)CC/C=C1/c2ccccc2COc2ccc(CC(=O)O)cc21"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 304 | 1 |
Phenobarbital | CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | -4.630000099999998 | CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | CCC1(c2ccccc2)C(=O)NC(=O)NC1=O | ["CCC1(c2ccccc2)C(=O)NC(=O)NC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 308 | 1 |
Prazocin | COc1cc2nc(N3CCN(C(=O)c4occc4Cl)CC3)nc(N)c2cc1OC | -4.8899999 | COc1cc2nc(N3CCN(C(=O)c4occc4Cl)CC3)nc(N)c2cc1OC | COc1cc2nc(N3CCN(C(=O)c4occc4Cl)CC3)nc(N)c2cc1OC | ["COc1cc2nc(N3CCN(C(=O)c4occc4Cl)CC3)nc(N)c2cc1OC"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 311 | 1 |
Remikiren (Ro 42-5892) | CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@H](O)C1CC1 | -6.1300907 | CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@H](O)C1CC1 | CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@H](O)C1CC1 | ["CC(C)(C)S(=O)(=O)C[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](CC1CCCCC1)[C@@H](O)[C@H](O)C1CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 319 | 1 |
Spironolactone | C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | -4.5008955 | C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12 | ["C=C[C@@H]1CN2CC[C@@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 327 | 1 |
Tamoxifen | CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | -4.3221111 | CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1 | ["CC/C(=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 332 | 1 |
Trazodone | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 | -4.619999900000002 | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 | O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12 | ["O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 336 | 1 |
Triazolam | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 | -4.5500002 | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2 | ["Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 337 | 1 |
Zomepirac | Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 | -4.6100001 | Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 | Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1 | ["Cc1cc(CC(=O)O)n(C)c1C(=O)c1ccc(Cl)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 342 | 1 |
Gly-Pro (glycylproline) | NCC(=O)N1CCC[C@H]1C(=O)O | -5.2123351 | NCC(=O)N1CCC[C@H]1C(=O)O | NCC(=O)N1CCC[C@H]1C(=O)O | ["NCC(=O)N1CCC[C@H]1C(=O)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 344 | 1 |
Phencyclidine (PCP) | c1ccc(C2(N3CCCCC3)CCCCC2)cc1 | -4.48 | c1ccc(C2(N3CCCCC3)CCCCC2)cc1 | c1ccc(C2(N3CCCCC3)CCCCC2)cc1 | ["c1ccc(C2(N3CCCCC3)CCCCC2)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 345 | 1 |
N-Acetyl-D-cyclohexylalanyl-D-phenylalanine N-Methylamide (6) | CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O | -5.141333599999999 | CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O | CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O | ["CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC1CCCCC1)NC(C)=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 350 | 1 |
3 | COC(=O)C1CCCCN1C(=O)CC(Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1 | -7.1178856 | COC(=O)C1CCCCN1C(=O)CC(Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1 | COC(=O)C1CCCCN1C(=O)CC(Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1 | ["COC(=O)C1CCCCN1C(=O)CC(Cc1cccc(C(=N)N)c1)NS(=O)(=O)c1ccc2ccccc2c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 357 | 1 |
9 | CNC(=N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1 | -7.1487603 | CNC(=N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1 | CNC(=N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1 | ["CNC(=N)c1cccc(CC(CC(=O)N2CCC(C(=O)O)CC2)NS(=O)(=O)c2ccc3ccccc3c2)c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 362 | 1 |
Alprenolol ester | C=CCc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1 | -4.1507826 | C=CCc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1 | C=CCc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1 | ["C=CCc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 365 | 1 |
Oxprenolol ester | C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1 | -4.1920457 | C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1 | C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1 | ["C=CCOc1ccccc1OCC(CNC(C)C)OC(=O)C1CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 367 | 1 |
End of preview. Expand in Data Studio
TDC caco2_wang
Complete TDC source table: Caco-2 permeability.
Processed copy of caco2_wang from the molecular datasets collection. Structures are canonicalized and validated; labels are never averaged or filled. Prefer the original source for citation.
Where the data comes from
- Original data: published with the original study
- Original study: ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting
- Redistributed by: Therapeutics Data Commons (dataset page)
Data quality
Grade: care (rough; rules on the hub page).
- info: experiment. Label origin from the source's tags.
- warn: multi-source. Compiled from several labs or publications; assay protocols can differ (Walters 2023: 45% of same-compound IC50 pairs from two papers differ by >0.3 log units).
- good: valid structures. Rows RDKit cannot parse (kept in quarantine).
- warn: 29% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
- info: 54 stereoisomer sets. Groups of stereoisomers in the sampled structures; their labels can differ sharply.
- warn: 6% PAINS alerts. Molecules matching PAINS substructures, which often interfere with assays.
- warn: 906 labeled molecules. Median molecules with a label per task.
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_caco2_wang |
full | 910 | Y (regression, log10(cm/s)) |
data/ holds parseable rows with identical rows collapsed. observations/ holds every source row, including unparseable structures, for auditing. Added columns: SMILES_original, SMILES_canonical (RDKit; stereo, salts, and * kept), structure_key (JSON list of canonical components; use it to deduplicate or group), structure_status, wildcard_atom_count, source_row_first, observation_count, source_dataset, source_table. All original columns are strings, so censored values such as <10 survive; cast labels yourself.
Load
from torch_molecule.datasets import load_dataset
data = load_dataset("caco2_wang")
from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-caco2_wang", "000_caco2_wang")
Known issues
- TDC is a processed distribution of original studies. Preserve source-specific endpoint definitions and transforms; a matching molecule in another dataset does not imply the same measurement.
License
Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://tdcommons.ai/single_pred_tasks/adme/) for its terms before reuse.
Citation
Cite the original study and data source:
- [1] Wang, NN et al, ADME Properties Evaluation in Drug Discovery: Prediction of Caco-2 Cell Permeability Using a Combination of NSGA-II and Boosting, Journal of Chemical Information and Modeling 2016 56 (4), 763-773
- Huang et al. Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development (NeurIPS 2021)
- TDC caco2_wang task, original study references and recommended evaluation
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