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 6 19 | Drug stringlengths 3 193 | Y stringclasses 2
values | SMILES_original stringlengths 3 193 | SMILES_canonical stringlengths 3 193 | structure_key stringlengths 7 197 | 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 1 640 | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|
Edrophonium | CC[N+](C)(C)c1cccc(O)c1 | 0 | CC[N+](C)(C)c1cccc(O)c1 | CC[N+](C)(C)c1cccc(O)c1 | ["CC[N+](C)(C)c1cccc(O)c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 2 | 1 |
Meropenem | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 | 0 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 | ["C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 8 | 1 |
Ceftazidime | CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O | 0 | CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O | CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O | ["CC(C)(O/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1)C(=O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 12 | 1 |
Kanamycin | NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | 0 | NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O | NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O | ["NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 32 | 1 |
Streptomycin | CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O | 0 | CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@@H]3[C@@H](NC(=N)N)[C@H](O)[C@@H](NC(=N)N)[C@H](O)[C@H]3O)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O | CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O | ["CN[C@@H]1[C@H](O[C@H]2[C@H](O[C@H]3[C@H](O)[C@@H](O)[C@H](NC(=N)N)[C@@H](O)[C@@H]3NC(=N)N)O[C@@H](C)[C@]2(O)C=O)O[C@@H](CO)[C@H](O)[C@H]1O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 33 | 1 |
Ouabain | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | 0 | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O | ["C[C@@H]1O[C@@H](O[C@H]2C[C@@H](O)[C@]3(CO)[C@H]4[C@H](O)C[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 34 | 1 |
Nystatin | C[C@@H]1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]2(O)CC(O)C(C(=O)O)C(CC(O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 | 0 | C[C@@H]1OC(=O)CC(O)CC(O)CC(O)CCC(O)C(O)C[C@]2(O)CC(O)C(C(=O)O)C(CC(O[C@H]3O[C@H](C)[C@@H](O)[C@H](N)[C@@H]3O)/C=C/C=C/C=C/C=C/CC/C=C/C=C/[C@H](C)[C@@H](O)[C@H]1C)O2 | C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@H]1C)CC(O)C2C(=O)O | ["C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/C(O[C@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)CC2O[C@](O)(CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)O[C@H]1C)CC(O)C2C(=O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 36 | 1 |
Fenoterol | CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 | 0 | CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 | CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1 | ["CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 38 | 1 |
Nedocromil | CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12 | 0 | CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12 | CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12 | ["CCCc1c2oc(C(=O)O)cc(=O)c2cc2c(=O)cc(C(=O)O)n(CC)c12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 49 | 1 |
Amdinocillin | CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O | 0 | CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O | CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O | ["CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 61 | 1 |
Melagatran | N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1 | 0 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1 | N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1 | ["N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 63 | 1 |
Probucol | CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | 0 | CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1 | ["CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 65 | 1 |
Doxorubicin | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | 0 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 | ["COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 66 | 1 |
Vinpocetine | CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32 | 0 | CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32 | CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32 | ["CCOC(=O)C1=C[C@]2(CC)CCCN3CCc4c(n1c1ccccc41)[C@@H]32"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 72 | 1 |
Selegiline | C#CCN(C)[C@H](C)Cc1ccccc1 | 0 | C#CCN(C)[C@H](C)Cc1ccccc1 | C#CCN(C)[C@H](C)Cc1ccccc1 | ["C#CCN(C)[C@H](C)Cc1ccccc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 81 | 1 |
Physostigmine | CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C | 0 | CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C | CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C | ["CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 83 | 1 |
Azosemide | NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl | 0 | NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl | NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl | ["NS(=O)(=O)c1cc(-c2nn[nH]n2)c(NCc2cccs2)cc1Cl"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 86 | 1 |
Trandolapril | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 | 0 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21 | ["CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1[C@H](C(=O)O)C[C@H]2CCCC[C@@H]21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 87 | 1 |
Acamprosate | CC(=O)NCCCS(=O)(=O)O | 0 | CC(=O)NCCCS(=O)(=O)O | CC(=O)NCCCS(=O)(=O)O | ["CC(=O)NCCCS(=O)(=O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 88 | 1 |
Nimodipine | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | 0 | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1 | ["COCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 89 | 1 |
Pirenzepine | CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 | 0 | CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 | CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1 | ["CN1CCN(CC(=O)N2c3ccccc3C(=O)Nc3cccnc32)CC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 104 | 1 |
Nalbuphine | Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 | 0 | Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 | Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314 | ["Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 113 | 1 |
Lacidipine | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C | 0 | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C | ["CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C/C(=O)OC(C)(C)C"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 118 | 1 |
Gallopamil | COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC | 0 | COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC | COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC | ["COc1ccc(CCN(C)CCCC(C#N)(c2cc(OC)c(OC)c(OC)c2)C(C)C)cc1OC"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 120 | 1 |
Terguride | CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | 0 | CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | ["CCN(CC)C(=O)N[C@H]1C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 125 | 1 |
Cinacalcet | C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 | 0 | C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 | C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12 | ["C[C@@H](NCCCc1cccc(C(F)(F)F)c1)c1cccc2ccccc12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 127 | 1 |
Flunisolide | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | 0 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1 | ["CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 130 | 1 |
Hypericin | Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 | 0 | Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 | Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65 | ["Cc1cc(O)c2c(=O)c3c(O)cc(O)c4c5c(O)cc(O)c6c(=O)c7c(O)cc(C)c8c1c2c(c34)c(c78)c65"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 134 | 1 |
Mebendazole | COC(=O)Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 | 1 | 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 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 145 | 1 |
Naltrexone | O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 | 1 | O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 | O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5 | ["O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 146 | 1 |
Carvedilol | COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 | 1 | COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 | COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12 | ["COc1ccccc1OCCNCC(O)COc1cccc2[nH]c3ccccc3c12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 164 | 1 |
Lincomycin | CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 | 1 | CCC[C@@H]1C[C@@H](C(=O)N[C@H]([C@@H](C)O)[C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)N(C)C1 | CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1 | ["CCC[C@@H]1C[C@@H](C(=O)N[C@@H]([C@H]2O[C@H](SC)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](C)O)N(C)C1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 165 | 1 |
Scopolamine | CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | 1 | CN1[C@H]2C[C@H](OC(=O)[C@H](CO)c3ccccc3)C[C@@H]1[C@H]1O[C@@H]21 | CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12 | ["CN1[C@@H]2C[C@@H](OC(=O)[C@H](CO)c3ccccc3)C[C@H]1[C@@H]1O[C@@H]12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 176 | 1 |
Nicotine | CN1CCC[C@H]1c1cccnc1 | 1 | CN1CCC[C@H]1c1cccnc1 | CN1CCC[C@H]1c1cccnc1 | ["CN1CCC[C@H]1c1cccnc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 184 | 1 |
Propranolol | CC(C)NCC(O)COc1cccc2ccccc12 | 1 | CC(C)NCC(O)COc1cccc2ccccc12 | CC(C)NCC(O)COc1cccc2ccccc12 | ["CC(C)NCC(O)COc1cccc2ccccc12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 185 | 1 |
Nadolol | CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 | 1 | CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 | CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2 | ["CC(C)(C)NCC(O)COc1cccc2c1C[C@H](O)[C@H](O)C2"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 188 | 1 |
Yohimbine | COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 | 1 | 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 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 203 | 1 |
Clemastine | CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 | 1 | CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 | CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1 | ["CN1CCC[C@@H]1CCO[C@](C)(c1ccccc1)c1ccc(Cl)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 217 | 1 |
Entacapone | CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 | 1 | CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 | CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1 | ["CCN(CC)C(=O)/C(C#N)=C/c1cc(O)c(O)c([N+](=O)[O-])c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 226 | 1 |
Diltiazem | COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1 | 1 | 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 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 249 | 1 |
Zolmitriptan | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | 1 | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12 | ["CN(C)CCc1c[nH]c2ccc(C[C@H]3COC(=O)N3)cc12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 253 | 1 |
Troglitazone | Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | 1 | Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | ["Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 255 | 1 |
Hydromorphone | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | 1 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5 | ["CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@H]3[C@H]1C5"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 259 | 1 |
Omeprazole | COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1 | 1 | COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1 | COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1 | ["COc1ccc2nc(S(=O)Cc3ncc(C)c(OC)c3C)[nH]c2c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 260 | 1 |
Tulobuterol | CC(C)(C)NCC(O)c1ccccc1Cl | 1 | CC(C)(C)NCC(O)c1ccccc1Cl | CC(C)(C)NCC(O)c1ccccc1Cl | ["CC(C)(C)NCC(O)c1ccccc1Cl"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 263 | 1 |
Molsidomine | CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1 | 1 | CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1 | CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1 | ["CCOC(=O)[N-]c1c[n+](N2CCOCC2)no1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 264 | 1 |
Amisulpride | CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC | 1 | CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC | CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC | ["CCN1CCCC1CNC(=O)c1cc(S(=O)(=O)CC)c(N)cc1OC"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 267 | 1 |
Amiloride | N=C(N)NC(=O)c1nc(Cl)c(N)nc1N | 1 | 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 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 271 | 1 |
Atropine | CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 | 1 | CN1[C@H]2CC[C@@H]1C[C@H](OC(=O)C(CO)c1ccccc1)C2 | CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2 | ["CN1[C@@H]2CC[C@H]1C[C@@H](OC(=O)C(CO)c1ccccc1)C2"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 274 | 1 |
Methotrimeprazine | COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 | 1 | COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 | COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2 | ["COc1ccc2c(c1)N(C[C@H](C)CN(C)C)c1ccccc1S2"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 277 | 1 |
Hydroflumethiazide | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | 1 | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | ["NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 279 | 1 |
Methotrexate | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | 1 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 | ["CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 285 | 1 |
Dipyridamole | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | 1 | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1 | ["OCCN(CCO)c1nc(N2CCCCC2)c2nc(N(CCO)CCO)nc(N3CCCCC3)c2n1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 286 | 1 |
Rabeprazole | COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C | 1 | COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C | COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C | ["COCCCOc1ccnc(CS(=O)c2nc3ccccc3[nH]2)c1C"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 296 | 1 |
Artemether | CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 | 1 | CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@]42OO3 | CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3 | ["CO[C@H]1O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]([C@H]1C)[C@@]24OO3"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 313 | 1 |
Fluoxetine | CNCCC(Oc1ccc(C(F)(F)F)cc1)c1ccccc1 | 1 | 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 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 323 | 1 |
Azidocillin | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)O | 1 | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)O | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)O | ["CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N=[N+]=[N-])c3ccccc3)C(=O)N2[C@H]1C(=O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 327 | 1 |
Haloperidol | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | 1 | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1 | ["O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 328 | 1 |
Repaglinide | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | 1 | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O | ["CCOc1cc(CC(=O)N[C@@H](CC(C)C)c2ccccc2N2CCCCC2)ccc1C(=O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 330 | 1 |
Tiopronin | CC(S)C(=O)NCC(=O)O | 1 | CC(S)C(=O)NCC(=O)O | CC(S)C(=O)NCC(=O)O | ["CC(S)C(=O)NCC(=O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 339 | 1 |
Buflomedil | COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 | 1 | COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 | COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1 | ["COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 348 | 1 |
Allopurinol | Oc1ncnc2[nH]ncc12 | 1 | Oc1ncnc2[nH]ncc12 | Oc1ncnc2[nH]ncc12 | ["Oc1ncnc2[nH]ncc12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 352 | 1 |
Cefatrizine | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1 | 1 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1 | N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1 | ["N[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3c[nH]nn3)CS[C@H]12)c1ccc(O)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 356 | 1 |
Bromfenac | Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 | 1 | Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 | Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1 | ["Nc1c(CC(=O)O)cccc1C(=O)c1ccc(Br)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 358 | 1 |
Piritrexim | COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | 1 | COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1 | ["COc1ccc(OC)c(Cc2cnc3nc(N)nc(N)c3c2C)c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 359 | 1 |
Viloxazine | CCOc1ccccc1OCC1CNCCO1 | 1 | CCOc1ccccc1OCC1CNCCO1 | CCOc1ccccc1OCC1CNCCO1 | ["CCOc1ccccc1OCC1CNCCO1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 362 | 1 |
Ciprofloxacin | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | 1 | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O | ["O=C(O)c1cn(C2CC2)c2cc(N3CCNCC3)c(F)cc2c1=O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 366 | 1 |
Almotriptan | CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 | 1 | CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 | CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12 | ["CN(C)CCc1c[nH]c2ccc(CS(=O)(=O)N3CCCC3)cc12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 367 | 1 |
Hydrochlorothiazide | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | 1 | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O | ["NS(=O)(=O)c1cc2c(cc1Cl)NCNS2(=O)=O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 370 | 1 |
Phencyclidine | c1ccc(C2(N3CCCCC3)CCCCC2)cc1 | 1 | c1ccc(C2(N3CCCCC3)CCCCC2)cc1 | c1ccc(C2(N3CCCCC3)CCCCC2)cc1 | ["c1ccc(C2(N3CCCCC3)CCCCC2)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 373 | 1 |
Xipamide | Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O | 1 | Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O | Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O | ["Cc1cccc(C)c1NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 377 | 1 |
Cyclophosphamide | O=P1(N(CCCl)CCCl)NCCCO1 | 1 | O=P1(N(CCCl)CCCl)NCCCO1 | O=P1(N(CCCl)CCCl)NCCCO1 | ["O=P1(N(CCCl)CCCl)NCCCO1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 378 | 1 |
Lumiracoxib | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1 | 1 | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1 | Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1 | ["Cc1ccc(Nc2c(F)cccc2Cl)c(CC(=O)O)c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 379 | 1 |
Ethambutol | CC[C@@H](CO)NCCN[C@@H](CC)CO | 1 | CC[C@@H](CO)NCCN[C@@H](CC)CO | CC[C@@H](CO)NCCN[C@@H](CC)CO | ["CC[C@@H](CO)NCCN[C@@H](CC)CO"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 390 | 1 |
Famciclovir | CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O | 1 | CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O | CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O | ["CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 392 | 1 |
Dexamethasone | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | 1 | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO | ["C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)CO"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 399 | 1 |
Misoprostol | CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC | 1 | CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC | CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC | ["CCCCC(C)(O)C/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)OC"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 408 | 1 |
Stavudine | Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O | 1 | Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O | Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O | ["Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 411 | 1 |
Disopyramide | CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C | 1 | CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C | CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C | ["CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 419 | 1 |
Saccharin | O=C1NS(=O)(=O)c2ccccc21 | 1 | O=C1NS(=O)(=O)c2ccccc21 | O=C1NS(=O)(=O)c2ccccc21 | ["O=C1NS(=O)(=O)c2ccccc21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 424 | 1 |
Alizapride | C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC | 1 | C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC | C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC | ["C=CCN1CCCC1CNC(=O)c1cc2n[nH]nc2cc1OC"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 426 | 1 |
Propylthiouracil | CCCc1cc(=O)[nH]c(=S)[nH]1 | 1 | CCCc1cc(=O)[nH]c(=S)[nH]1 | CCCc1cc(=O)[nH]c(=S)[nH]1 | ["CCCc1cc(=O)[nH]c(=S)[nH]1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 428 | 1 |
Protriptyline | CNCCCC1c2ccccc2C=Cc2ccccc21 | 1 | CNCCCC1c2ccccc2C=Cc2ccccc21 | CNCCCC1c2ccccc2C=Cc2ccccc21 | ["CNCCCC1c2ccccc2C=Cc2ccccc21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 432 | 1 |
Oxyfedrine | COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1 | 1 | COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1 | COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1 | ["COc1cccc(C(=O)CCN[C@@H](C)[C@H](O)c2ccccc2)c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 436 | 1 |
Delavirdine | CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 | 1 | CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 | CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1 | ["CC(C)Nc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 439 | 1 |
Terazosin | COc1cc2nc(N3CCN(C(=O)C4CCCO4)CC3)nc(N)c2cc1OC | 1 | 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 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 443 | 1 |
Mexiletine | Cc1cccc(C)c1OCC(C)N | 1 | Cc1cccc(C)c1OCC(C)N | Cc1cccc(C)c1OCC(C)N | ["Cc1cccc(C)c1OCC(C)N"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 444 | 1 |
Chloroxine | Oc1c(Cl)cc(Cl)c2cccnc12 | 1 | Oc1c(Cl)cc(Cl)c2cccnc12 | Oc1c(Cl)cc(Cl)c2cccnc12 | ["Oc1c(Cl)cc(Cl)c2cccnc12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 454 | 1 |
Amantadine | NC12CC3CC(CC(C3)C1)C2 | 1 | NC12CC3CC(CC(C3)C1)C2 | NC12CC3CC(CC(C3)C1)C2 | ["NC12CC3CC(CC(C3)C1)C2"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 457 | 1 |
Acipimox | Cc1cnc(C(=O)O)c[n+]1[O-] | 1 | Cc1cnc(C(=O)O)c[n+]1[O-] | Cc1cnc(C(=O)O)c[n+]1[O-] | ["Cc1cnc(C(=O)O)c[n+]1[O-]"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 458 | 1 |
Fenspiride | O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 | 1 | O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 | O=C1NCC2(CCN(CCc3ccccc3)CC2)O1 | ["O=C1NCC2(CCN(CCc3ccccc3)CC2)O1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 465 | 1 |
Orphenadrine | Cc1ccccc1C(OCCN(C)C)c1ccccc1 | 1 | Cc1ccccc1C(OCCN(C)C)c1ccccc1 | Cc1ccccc1C(OCCN(C)C)c1ccccc1 | ["Cc1ccccc1C(OCCN(C)C)c1ccccc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 466 | 1 |
Flupirtine | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N | 1 | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N | CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N | ["CCOC(=O)Nc1ccc(NCc2ccc(F)cc2)nc1N"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 467 | 1 |
Phenylbutazone | CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | 1 | CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | ["CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 468 | 1 |
Alprazolam | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 1 | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | ["Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 469 | 1 |
Pefloxacin | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | 1 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21 | ["CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 474 | 1 |
Quetiapine | OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | 1 | OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1 | ["OCCOCCN1CCN(C2=Nc3ccccc3Sc3ccccc32)CC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 481 | 1 |
Cetirizine | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | 1 | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 | ["O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 482 | 1 |
Digitoxin | 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]6CC[C@]7(C)[C@@H](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 | 1 | 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]6CC[C@]7(C)[C@@H](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]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O | ["C[C@H]1O[C@@H](O[C@H]2[C@@H](O)C[C@H](O[C@H]3[C@@H](O)C[C@H](O[C@H]4CC[C@@]5(C)[C@H](CC[C@@H]6[C@@H]5CC[C@]5(C)[C@@H](C7=CC(=O)OC7)CC[C@]65O)C4)O[C@@H]3C)O[C@@H]2C)C[C@H](O)[C@@H]1O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 486 | 1 |
Piretanide | NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 | 1 | NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 | NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1 | ["NS(=O)(=O)c1cc(C(=O)O)cc(N2CCCC2)c1Oc1ccccc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 495 | 1 |
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TDC bioavailability_ma
Complete TDC source table: oral bioavailability.
Processed copy of bioavailability_ma 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: Prediction models of human plasma protein binding rate and oral bioavailability derived by using GA–CG–SVM method
- 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: 26% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
- info: 4 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.
- good: 23.1% minority class. Median share of the rarer class across classification tasks.
- warn: 640 labeled molecules. Median molecules with a label per task.
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_bioavailability_ma |
full | 640 | Y (classification, binary) |
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("bioavailability_ma")
from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-bioavailability_ma", "000_bioavailability_ma")
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] Ma, Chang-Ying, et al. “Prediction models of human plasma protein binding rate and oral bioavailability derived by using GA–CG–SVM method.” Journal of pharmaceutical and biomedical analysis 47.4-5 (2008): 677-682.
- Huang et al. Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development (NeurIPS 2021)
- TDC bioavailability_ma task, original study references and recommended evaluation
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