Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 220 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 |
EF5261 | O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1 | -4.4000001 | O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1 | O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1 | ["O=C(COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC/C=C4/OC(=O)c5ccccc54)CC3)CC2=O)cc1)OC1CCCCC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 18 | 1 |
EF5283 | CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1 | -4.139999899999999 | CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1 | CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1 | ["CCOC(=O)COc1ccc(C(=O)CN2CCN(C3CCN(C(=O)OC(C)OC(=O)C(C)(C)C)CC3)CC2=O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 23 | 1 |
glycine-valine acyclovir | CC(=O)C(NC(=O)CN)c1ccc(O)cc1 | -5.2800002 | CC(=O)C(NC(=O)CN)c1ccc(O)cc1 | CC(=O)C(NC(=O)CN)c1ccc(O)cc1 | ["CC(=O)C(NC(=O)CN)c1ccc(O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 36 | 1 |
guanabenz | NC(N)=N/N=C/c1c(Cl)cccc1Cl | -4.6799998 | NC(N)=N/N=C/c1c(Cl)cccc1Cl | NC(N)=N/N=C/c1c(Cl)cccc1Cl | ["NC(N)=N/N=C/c1c(Cl)cccc1Cl"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 37 | 1 |
hexapeptide 07 | 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)NC1=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)NC1=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)NC1=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)NC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 43 | 1 |
aceclofenac | O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | -4.4099998 | O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl | ["O=C(O)COC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 46 | 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 25 | 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)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)N(C)C(=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)N(C)C(=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)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 | 56 | 1 |
hexapeptide 28 | 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 | -5.0 | 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 | 59 | 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 38 | 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)NC(=O)[C@@H](C)N(C)C1=O | -5.8200002 | 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)NC(=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)NC(=O)[C@@H](C)NC(=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)NC(=O)[C@@H](C)NC(=O)[C@@H](C)N(C)C1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 65 | 1 |
hexapeptide 42 | 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)NC(=O)[C@H](C)N(C)C1=O | -5.8200002 | 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)NC(=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)NC(=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)NC(=O)[C@H](C)N(C)C1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 67 | 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 |
hexapeptide 59 | 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 | -5.3000002 | 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 | 77 | 1 |
IACV | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)[C@H](C)CC | -5.6799998 | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)[C@H](C)CC | C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)[C@H](C)CC | ["C=C1NC(N)=Nc2c1ncn2COCCOC(=O)[C@H](N)[C@H](C)CC"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 81 | 1 |
isoquercitrin | O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | -6.170000099999998 | O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 | ["O=c1c(OC2C(O)OC(CO)C(O)C2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 85 | 1 |
amfenac sodium | Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+] | -4.52 | Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+] | Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+] | ["Nc1c(CC(=O)[O-])cccc1C(=O)c1ccccc1.O.[Na+]"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 92 | 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 |
meloxicam | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | -4.71 | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1 | ["Cc1cnc(NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2C)s1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 97 | 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 |
naproxen | COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | -4.6599998 | COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | COc1ccc2cc([C@H](C)C(=O)O)ccc2c1 | ["COc1ccc2cc([C@H](C)C(=O)O)ccc2c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 102 | 1 |
ampicillin | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | -5.6999998 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | ["CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 109 | 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 |
PNU200648 | Cc1ccnc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c12 | -7.0500002 | Cc1ccnc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c12 | Cc1ccnc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c12 | ["Cc1ccnc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c12"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 116 | 1 |
artesunate | C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 | -5.4000001 | C[C@@H]1CC[C@H]2[C@@H](C)[C@H](OC(=O)CCC(=O)O)O[C@@H]3O[C@@]4(C)CC[C@@H]1[C@@]23OO4 | C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3 | ["C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 126 | 1 |
tenoxicam | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC | -4.6100001 | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC | ["COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 136 | 1 |
tryptophan | NC(Cc1c[nH]c2ccccc12)C(=O)O | -5.3899999 | NC(Cc1c[nH]c2ccccc12)C(=O)O | NC(Cc1c[nH]c2ccccc12)C(=O)O | ["NC(Cc1c[nH]c2ccccc12)C(=O)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 139 | 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 |
benzoic acid | O=C(O)c1ccccc1 | -4.0050001 | O=C(O)c1ccccc1 | O=C(O)c1ccccc1 | ["O=C(O)c1ccccc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 144 | 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 |
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 |
CA-Leu-Enk | 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 | -6.4699998 | 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 | 154 | 1 |
cephalexin | CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1 | -6.3600001 | CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1 | CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1 | ["CC1=C(C(=O)O)N2C(=O)C(NC(=O)C(N)c3ccccc3)C2SC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 159 | 1 |
20 | N#Cc1cccc(Cc2ncccn2)c1 | -4.1758742 | N#Cc1cccc(Cc2ncccn2)c1 | N#Cc1cccc(Cc2ncccn2)c1 | ["N#Cc1cccc(Cc2ncccn2)c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 167 | 1 |
Amiloride | N=C(N)NC(=O)c1nc(Cl)c(N)nc1N | -6.251812 | N=C(N)NC(=O)c1nc(Cl)c(N)nc1N | N=C(N)NC(=O)c1nc(Cl)c(N)nc1N | ["N=C(N)NC(=O)c1nc(Cl)c(N)nc1N"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 170 | 1 |
65 | CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C | -5.221849 | CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C | CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C | ["CC(=O)c1sc(NC(=O)N[C@@H]2CCCC[C@H]2CN2CCC[C@@H](Cc3ccc(F)cc3)C2)nc1C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 175 | 1 |
Lobucavir | Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1 | -6.0555172 | Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1 | Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1 | ["Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@H]3CO)c2n1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 177 | 1 |
2m | COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | -4.5376019 | COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | COC(=O)c1c(Cl)cc(Cl)cc1-c1cnc([C@@H](C)NC(=O)C2(NC(=O)C(F)(F)F)CC2)c(F)c1 | ["COC(=O)c1c(Cl)cc(Cl)cc1-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 | 184 | 1 |
2e | C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F | -4.5528421 | C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F | C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F | ["C[C@@H](NC(=O)C1(NC(=O)C(F)(F)F)CC1)c1ccc(-c2cc(Cl)ccc2-c2nnn(C)n2)cc1F"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 185 | 1 |
17 | Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)nc1 | -6.188375 | Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)nc1 | Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)nc1 | ["Cc1ccc(C(F)(F)CNc2ccc(C#N)c(CC(=O)NCCONC(=N)N)c2F)nc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 194 | 1 |
5 | N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCONC(=N)N | -5.647924400000001 | N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCONC(=N)N | N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCONC(=N)N | ["N#Cc1ccc(NCC(F)(F)c2ccccc2)c(F)c1CC(=O)NCCONC(=N)N"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 195 | 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 |
883-(cis)-[2-(E-Phenylvinyl)-1,3-dioxan-5-yl]phenylacetamide (14a) | C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1 | -5.0498786 | C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1 | C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1 | ["C=C(c1ccccc1)C1OCC(NC(=O)Cc2ccccc2)CO1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 208 | 1 |
884-14b | C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1 | -5.050365900000001 | C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1 | C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1 | ["C=C(c1ccccc1)[C@H]1OC[C@@H](NC(=O)Cc2ccccc2)[C@H](C)O1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 209 | 1 |
234-Cortisone | C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)CC(=O)[C@H]12 | -4.5086384000000015 | C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CC[C@](O)(C(=O)CO)[C@@]3(C)CC(=O)[C@H]12 | C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@]2(O)C(=O)CO | ["C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)CC[C@]43C)[C@@H]1CC[C@]2(O)C(=O)CO"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 212 | 1 |
167-cephradine | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@H]2SC1 | -5.6925039 | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@H]2SC1 | CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@H]2SC1 | ["CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@@H](N)C3=CCC=CC3)[C@H]2SC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 223 | 1 |
170-Grepafloxacin hydrochloride (GRX) | Cc1c(F)c(N2CCNC(C)C2)cc2c1C(=O)C(C(=O)O)CN2C1CC1 | -4.9825492 | 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 | 224 | 1 |
174-Guanabenz | NC(N)=N/N=C/c1c(Cl)cccc1Cl | -4.363411900000001 | NC(N)=N/N=C/c1c(Cl)cccc1Cl | NC(N)=N/N=C/c1c(Cl)cccc1Cl | ["NC(N)=N/N=C/c1c(Cl)cccc1Cl"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 225 | 1 |
643-(2E,4E,8Z)-N-isobutyldodeca-2,4,8-trienamide (6) mw = 249 | CCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C | -4.6989698 | CCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C | CCC/C=C\CC/C=C/C=C/C(=O)NCC(C)C | ["CCC/C=C\\CC/C=C/C=C/C(=O)NCC(C)C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 233 | 1 |
Aminopyrine | Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C | -4.389419599999999 | Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C | Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C | ["Cc1c(N(C)C)c(=O)n(-c2ccccc2)n1C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 235 | 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 |
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 |
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 |
Clarithromycin | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | -5.4699998 | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | ["CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 257 | 1 |
Digoxin | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H]6C[C@@H](O)[C@]7(C)C(C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | -5.6316042 | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H]6C[C@@H](O)[C@]7(C)C(C8=CC(=O)OC8)CC[C@]7(O)[C@@H]6CC[C@@H]5C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)C(C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | ["C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@]5(C)[C@H](CC[C@@H]6[C@@H]5C[C@@H](O)[C@]5(C)C(C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 264 | 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 |
Efavirenz | O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 | -4.0500002 | O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 | O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1 | ["O=C1Nc2ccc(Cl)cc2[C@@](C#CC2CC2)(C(F)(F)F)O1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 266 | 1 |
Emetine | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 | -5.6900001 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 | CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21 | ["CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 267 | 1 |
Enalaprilat | C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O | -5.880000099999998 | C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O | C[C@H](N[C@H](CCc1ccccc1)C(=O)O)C(=O)N1CCC[C@@H]1C(=O)O | ["C[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 | 268 | 1 |
Flupenthixol | OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | -4.8899999 | OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | ["OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 273 | 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 |
Imatinib | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | -5.3899999 | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1 | ["Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 281 | 1 |
Isoxicam | Cc1cc(NC(O)=C2C(=O)c3ccccc3S(=O)(=O)N2C)no1 | -4.6100001 | Cc1cc(NC(O)=C2C(=O)c3ccccc3S(=O)(=O)N2C)no1 | Cc1cc(NC(O)=C2C(=O)c3ccccc3S(=O)(=O)N2C)no1 | ["Cc1cc(NC(O)=C2C(=O)c3ccccc3S(=O)(=O)N2C)no1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 283 | 1 |
Mebendazole | COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 | -4.5100002 | COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 | COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 | ["COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 294 | 1 |
Nicardipine | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(N(O)O)c1 | -4.9305754 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(N(O)O)c1 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(N(O)O)c1 | ["COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc(N(O)O)c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 300 | 1 |
Nitrendipine | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N(O)O)c1 | -4.6200309 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N(O)O)c1 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N(O)O)c1 | ["CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(N(O)O)c1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 303 | 1 |
Pentoxifylline | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | -4.1799998 | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O | ["CC(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 307 | 1 |
Promethazine | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | -3.7777722 | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | CC(CN1c2ccccc2Sc2ccccc21)N(C)C | ["CC(CN1c2ccccc2Sc2ccccc21)N(C)C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 315 | 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 |
Rifampicin | CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C | -5.399786 | CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C | CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C | ["CO[C@@H]1C=CO[C@@]2(C)Oc3c(C)c(O)c4c(c3C2=O)C(=O)/C(=C\\NN2CCN(C)CC2)C(=C4O)NC(=O)C(C)=CC=C[C@@H](C)[C@H](O)[C@H](C)[C@H](O)[C@@H](C)[C@@H](OC(C)=O)[C@@H]1C"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 321 | 1 |
Saquinavir | CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | -6.2800002 | CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1 | ["CC(C)(C)NC(=O)C1CC2CCCCC2CN1CC(O)C(Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)c1ccc2ccccc2n1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 323 | 1 |
Simvastatin | CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 | -5.170000099999998 | CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 | CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21 | ["CCC(C)(C)C(=O)O[C@@H]1C[C@H](C)C=C2C=C[C@@H](C)[C@@H](CC[C@@H]3C[C@H](O)CC(=O)O3)[C@@H]21"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 324 | 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 |
Flavone | O=c1cc(-c2ccccc2)oc2ccccc12 | -3.9201083 | O=c1cc(-c2ccccc2)oc2ccccc12 | O=c1cc(-c2ccccc2)oc2ccccc12 | ["O=c1cc(-c2ccccc2)oc2ccccc12"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 343 | 1 |
DMP 851 | CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | -5.6788902000000006 | CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1 | ["CCCCN1C(=O)N(Cc2ccc3[nH]nc(N)c3c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 346 | 1 |
N-Acetyl-D-phenylalanyl-D-phenylalanine N-Methylamide (5a) | CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(C)=O | -5.0499268 | 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 | 349 | 1 |
N-Acetyl-D-phenylalanine Phenethylamide (11a) | CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 | -4.4210458 | CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 | CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1 | ["CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCc1ccccc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 353 | 1 |
1 | CC1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 | -6.8762317 | CC1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 | CC1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1 | ["CC1CCN(C(=O)CC(Cc2cccc(C(=N)N)c2)NS(=O)(=O)c2ccc3ccccc3c2)CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 355 | 1 |
Sulfasalazine | O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O | -6.5171175 | O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O | O=C(O)C1=C/C(=N\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O | ["O=C(O)C1=C/C(=N\\Nc2ccc(S(=O)(=O)Nc3ccccn3)cc2)C=CC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 368 | 1 |
Fleroxacin | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 | -4.8099742 | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 | CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1 | ["CN1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(CCF)c3c2F)CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 376 | 1 |
Penicillin G | CC1(C)S[C@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N2[C@@H]1C(=O)O | -5.8697934 | 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 | 378 | 1 |
Dexamethasone-?-D-glucoside | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O | -6.3982739 | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O | ["C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)COC1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 382 | 1 |
9-Nitrocamptothecin (9-NC) | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N(O)O)cccc3nc2-1 | -5.198543099999998 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N(O)O)cccc3nc2-1 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N(O)O)cccc3nc2-1 | ["CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(N(O)O)cccc3nc2-1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 389 | 1 |
Cyclo(-PFwKTF-) (1) | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | -6.2209244 | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O | ["C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 393 | 1 |
Ac-(NMe-D-phe)3-NH2 | CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O | -4.6937804000000005 | CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O | CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O | ["CC(=O)N(C)[C@@H](Cc1ccccc1)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 401 | 1 |
BMS 189664 | CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1 | -6.561124799999999 | CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1 | CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1 | ["CS(=O)(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC1CCN(C(=N)N)CC1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 403 | 1 |
PNU-93936A | CC(=O)NCC1CN(c2cc(F)c(-c3ccncc3)c(F)c2)C(=O)O1 | -4.29 | CC(=O)NCC1CN(c2cc(F)c(-c3ccncc3)c(F)c2)C(=O)O1 | CC(=O)NCC1CN(c2cc(F)c(-c3ccncc3)c(F)c2)C(=O)O1 | ["CC(=O)NCC1CN(c2cc(F)c(-c3ccncc3)c(F)c2)C(=O)O1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 405 | 1 |
PNU-184147 | CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | -4.7423639 | CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1 | ["CCC(=S)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 410 | 1 |
PNU-179962 | CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC/C(C)=N\O)s3)c(F)c2)C(=O)O1 | -5.250906 | CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC/C(C)=N\O)s3)c(F)c2)C(=O)O1 | CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC/C(C)=N\O)s3)c(F)c2)C(=O)O1 | ["CC(=O)NC[C@H]1CN(c2ccc(-c3nnc(CC/C(C)=N\\O)s3)c(F)c2)C(=O)O1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 413 | 1 |
366094 | CNC(=O)C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F | -5.0 | CNC(=O)C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F | CNC(=O)C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F | ["CNC(=O)C(c1ccc2nc(N)n(C(C)C)c2c1)c1cccc(F)c1F"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 417 | 1 |
5'-L-isoleucyl-floxuridine | CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | -5.5908804000000005 | CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O | ["CCC(C)C(N)C(=O)OC[C@@H]1O[C@H](n2cc(F)c(=O)[nH]c2=O)C[C@H]1O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 426 | 1 |
Baohuoside I | COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | -5.8378239 | COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1 | ["COc1ccc(-c2oc3c(CC=C(C)C)c(O)cc(O)c3c(=O)c2O[C@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)cc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 437 | 1 |
Angelol-A | C/C=C(/C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@H](O)C(C)(C)O | -4.8123703 | C/C=C(/C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@H](O)C(C)(C)O | C/C=C(/C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@H](O)C(C)(C)O | ["C/C=C(/C)C(=O)O[C@H](c1cc2ccc(=O)oc2cc1OC)[C@H](O)C(C)(C)O"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 439 | 1 |
MEN15366 | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 | -5.4094677 | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 | O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1 | ["O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 452 | 1 |
- | OCc1ccncc1 | -4.0902224 | OCc1ccncc1 | OCc1ccncc1 | ["OCc1ccncc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 458 | 1 |
- | Cc1ccncc1 | -3.9612868 | Cc1ccncc1 | Cc1ccncc1 | ["Cc1ccncc1"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 463 | 1 |
4'-Cl BZT | CN1C2CC[C@@H]1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2 | -4.9114642 | CN1C2CC[C@@H]1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2 | CN1C2CC[C@@H]1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2 | ["CN1C2CC[C@@H]1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2"] | valid | 0 | caco2_wang | caco2_wang/caco2_wang.csv | 465 | 1 |
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Caco-2 permeability (TDC)
Molecular structures and source labels for Caco-2 permeability, distributed through Therapeutics Data Commons.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-caco2_wang", "000_caco2_wang")
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)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_caco2_wang |
full | 910 | Y (regression; log10(cm/s)) |
data/ contains rows with readable molecular structures; identical observations are collapsed. observations/ contains all source rows.
Source label columns are text, including values such as <10. SMILES_original retains the input representation; SMILES_canonical provides a canonical representation. structure_key groups molecular components, and structure_status records parsing outcomes.
Data quality
- experiment: Source label origin.
- multi-source: Measurements compiled from multiple sources.
- valid structures: Molecular structure parsing results.
- 29% undefined stereo: Source structures with unspecified stereochemistry.
- 54 stereoisomer sets: Groups of stereoisomers in the sampled structures; their labels can differ sharply.
- 6% PAINS alerts: Molecules matching PAINS substructures, which often interfere with assays.
- 906 labeled molecules: Median molecules with a label per task.
License
Dataset-wide license: unspecified. Original source.
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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