Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 100 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 |
Carbimazole | CCOC(=O)n1ccn(C)c1=S | 0 | CCOC(=O)n1ccn(C)c1=S | CCOC(=O)n1ccn(C)c1=S | ["CCOC(=O)n1ccn(C)c1=S"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 3 | 1 |
Cefacetrile | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1 | 0 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1 | CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1 | ["CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CC#N)[C@H]2SC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 5 | 1 |
Ceftizoxime | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | 0 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1 | ["CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(N)n1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 7 | 1 |
Vecuronium | CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 | 0 | CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 | CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1 | ["CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3C[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1N1CCCCC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 16 | 1 |
Cefodizime | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 | 0 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 | CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1 | ["CO/N=C(\\C(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(C)c(CC(=O)O)s3)CS[C@H]12)c1csc(N)n1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 18 | 1 |
Imipenem | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12 | 0 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12 | C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12 | ["C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCC/N=C/N)C[C@H]12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 22 | 1 |
Terfenadine | CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 0 | CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | ["CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 30 | 1 |
Barnidipine | COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 | 0 | COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 | COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1 | ["COC(=O)C1=C(C)NC(C)=C(C(=O)O[C@H]2CCN(Cc3ccccc3)C2)[C@H]1c1cccc([N+](=O)[O-])c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 31 | 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 |
Zanamivir | CC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | 0 | CC(=O)N[C@@H]1[C@@H](N=C(N)N)C=C(C(=O)O)O[C@H]1[C@H](O)[C@H](O)CO | CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N | ["CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=C(N)N"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 40 | 1 |
Paromomycin | NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O | 0 | NC[C@@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@@H]2O)[C@H](N)[C@@H](O)[C@@H]1O | NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O | ["NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 45 | 1 |
Fluphenazine | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 0 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | ["OCCN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 51 | 1 |
Testosterone | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | 0 | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O | ["C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 52 | 1 |
Estradiol | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | 0 | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O | ["C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 58 | 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 |
Nisoldipine | COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] | 0 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] | COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-] | ["COC(=O)C1=C(C)NC(C)=C(C(=O)OCC(C)C)C1c1ccccc1[N+](=O)[O-]"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 62 | 1 |
Oxybutynin | CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | 0 | CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1 | ["CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 68 | 1 |
Uridine | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | 0 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1 | ["O=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 75 | 1 |
Apomorphine | CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | 0 | CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3 | ["CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 82 | 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 |
Atovaquone | O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | 0 | O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21 | ["O=C1C(O)=C([C@H]2CC[C@H](c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 85 | 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 |
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 |
Melatonin | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | 0 | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | COc1ccc2[nH]cc(CCNC(C)=O)c2c1 | ["COc1ccc2[nH]cc(CCNC(C)=O)c2c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 91 | 1 |
Adefovir | Nc1ncnc2c1ncn2CCOCP(=O)(O)O | 0 | Nc1ncnc2c1ncn2CCOCP(=O)(O)O | Nc1ncnc2c1ncn2CCOCP(=O)(O)O | ["Nc1ncnc2c1ncn2CCOCP(=O)(O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 92 | 1 |
Propafenone | CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 | 0 | CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 | CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1 | ["CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 93 | 1 |
Foscarnet | O=C(O)P(=O)(O)O | 0 | O=C(O)P(=O)(O)O | O=C(O)P(=O)(O)O | ["O=C(O)P(=O)(O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 95 | 1 |
Lisuride | CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | 0 | CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1 | ["CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 103 | 1 |
Alprostadil | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O | 0 | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O | CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O | ["CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC(=O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 108 | 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 |
Isradipine | COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 | 0 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12 | ["COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 119 | 1 |
Acyclovir | Nc1nc(=O)c2ncn(COCCO)c2[nH]1 | 0 | Nc1nc(=O)c2ncn(COCCO)c2[nH]1 | Nc1nc(=O)c2ncn(COCCO)c2[nH]1 | ["Nc1nc(=O)c2ncn(COCCO)c2[nH]1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 122 | 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 |
Rosuvastatin | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O | 0 | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O | CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O | ["CC(C)c1nc(N(C)S(C)(=O)=O)nc(-c2ccc(F)cc2)c1/C=C/[C@@H](O)C[C@@H](O)CC(=O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 133 | 1 |
Tizanidine | Clc1ccc2nsnc2c1NC1=NCCN1 | 1 | Clc1ccc2nsnc2c1NC1=NCCN1 | Clc1ccc2nsnc2c1NC1=NCCN1 | ["Clc1ccc2nsnc2c1NC1=NCCN1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 137 | 1 |
Verapamil | COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | 1 | 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 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 141 | 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 |
Hydralazine | NNc1nncc2ccccc12 | 1 | NNc1nncc2ccccc12 | NNc1nncc2ccccc12 | ["NNc1nncc2ccccc12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 148 | 1 |
Bretylium | CC[N+](C)(C)Cc1ccccc1Br | 1 | CC[N+](C)(C)Cc1ccccc1Br | CC[N+](C)(C)Cc1ccccc1Br | ["CC[N+](C)(C)Cc1ccccc1Br"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 149 | 1 |
Metergoline | CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 | 1 | CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 | CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21 | ["CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4c3c(cn4C)C[C@H]21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 150 | 1 |
Morphine | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 | 1 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 | CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 | ["CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 153 | 1 |
Fluvastatin | CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | 1 | CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21 | ["CC(C)n1c(/C=C/[C@H](O)C[C@H](O)CC(=O)O)c(-c2ccc(F)cc2)c2ccccc21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 154 | 1 |
Phenacetin | CCOc1ccc(NC(C)=O)cc1 | 1 | CCOc1ccc(NC(C)=O)cc1 | CCOc1ccc(NC(C)=O)cc1 | ["CCOc1ccc(NC(C)=O)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 156 | 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 |
Metolazone | Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C | 1 | Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C | Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C | ["Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 169 | 1 |
Pipotiazine | CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 | 1 | CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 | CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2 | ["CN(C)S(=O)(=O)c1ccc2c(c1)N(CCCN1CCC(CCO)CC1)c1ccccc1S2"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 172 | 1 |
Frovatriptan | CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 | 1 | CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 | CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1 | ["CN[C@@H]1CCc2[nH]c3ccc(C(N)=O)cc3c2C1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 174 | 1 |
Sulpiride | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | 1 | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC | ["CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 177 | 1 |
Idarubicin | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | 1 | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O | ["CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1ccccc1C3=O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 179 | 1 |
Papaverine | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | 1 | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC | ["COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 181 | 1 |
Fexofenadine | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | 1 | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1 | ["CC(C)(C(=O)O)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 195 | 1 |
Topotecan | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | 1 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1 | ["CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN(C)C)c(O)ccc3nc2-1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 197 | 1 |
Prenalterol | CC(C)NC[C@H](O)COc1ccc(O)cc1 | 1 | CC(C)NC[C@H](O)COc1ccc(O)cc1 | CC(C)NC[C@H](O)COc1ccc(O)cc1 | ["CC(C)NC[C@H](O)COc1ccc(O)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 198 | 1 |
Lidocaine | CCN(CC)CC(=O)Nc1c(C)cccc1C | 1 | CCN(CC)CC(=O)Nc1c(C)cccc1C | CCN(CC)CC(=O)Nc1c(C)cccc1C | ["CCN(CC)CC(=O)Nc1c(C)cccc1C"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 199 | 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 |
Perphenazine | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | 1 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1 | ["OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 211 | 1 |
Erythromycin | 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)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O | 1 | 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)(O)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)(O)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)(O)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 212 | 1 |
Acebutolol | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | 1 | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | ["CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 216 | 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 |
Pergolide | CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | 1 | CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | ["CCCN1C[C@H](CSC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 220 | 1 |
Adinazolam | CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | 1 | CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2 | ["CN(C)Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1)=NC2"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 222 | 1 |
Bendamustine | Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 | 1 | Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 | Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21 | ["Cn1c(CCCC(=O)O)nc2cc(N(CCCl)CCCl)ccc21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 230 | 1 |
Benperidol | O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1 | 1 | O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1 | O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1 | ["O=C(CCCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(F)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 233 | 1 |
Flupentixol | OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1 | 1 | 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 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 234 | 1 |
Pimozide | O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | 1 | O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1 | ["O=c1[nH]c2ccccc2n1C1CCN(CCCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 236 | 1 |
Chlorprothixene | CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 | 1 | CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 | CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21 | ["CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 239 | 1 |
Teniposide | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | 1 | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O | ["COc1cc([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](c6cccs6)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 240 | 1 |
Famotidine | NC(N)=Nc1nc(CSCCC(N)=NS(N)(=O)=O)cs1 | 1 | 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 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 242 | 1 |
Imipramine | CN(C)CCCN1c2ccccc2CCc2ccccc21 | 1 | CN(C)CCCN1c2ccccc2CCc2ccccc21 | CN(C)CCCN1c2ccccc2CCc2ccccc21 | ["CN(C)CCCN1c2ccccc2CCc2ccccc21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 252 | 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 |
Rizatriptan | CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 | 1 | CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 | CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12 | ["CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 258 | 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 |
Cefixime | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 | 1 | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 | C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OCC(=O)O)c3csc(N)n3)[C@H]2SC1 | ["C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OCC(=O)O)c3csc(N)n3)[C@H]2SC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 262 | 1 |
Amitriptyline | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | 1 | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | CN(C)CCC=C1c2ccccc2CCc2ccccc21 | ["CN(C)CCC=C1c2ccccc2CCc2ccccc21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 265 | 1 |
Nifedipine | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] | 1 | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] | COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-] | ["COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1[N+](=O)[O-]"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 266 | 1 |
Ropinirole | CCCN(CCC)CCc1cccc2c1CC(=O)N2 | 1 | CCCN(CCC)CCc1cccc2c1CC(=O)N2 | CCCN(CCC)CCc1cccc2c1CC(=O)N2 | ["CCCN(CCC)CCc1cccc2c1CC(=O)N2"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 273 | 1 |
Metoclopramide | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | 1 | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC | ["CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 276 | 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 |
Eletriptan | CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 | 1 | CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 | CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12 | ["CN1CCC[C@@H]1Cc1c[nH]c2ccc(CCS(=O)(=O)c3ccccc3)cc12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 281 | 1 |
Enalapril | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | 1 | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O | ["CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 293 | 1 |
Ranitidine | CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 | 1 | CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 | CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1 | ["CNC(=C[N+](=O)[O-])NCCSCc1ccc(CN(C)C)o1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 295 | 1 |
Diclofenac | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 1 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | ["O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 304 | 1 |
Nortriptyline | CNCCC=C1c2ccccc2CCc2ccccc21 | 1 | CNCCC=C1c2ccccc2CCc2ccccc21 | CNCCC=C1c2ccccc2CCc2ccccc21 | ["CNCCC=C1c2ccccc2CCc2ccccc21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 307 | 1 |
Oxytetracycline | CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 | 1 | CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 | CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12 | ["CN(C)[C@@H]1C(O)=C(C(N)=O)C(=O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)[C@H]3[C@H](O)[C@@H]12"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 316 | 1 |
Gefitinib | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | 1 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1 | ["COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 319 | 1 |
Ondansetron | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O | 1 | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O | ["Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 322 | 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 |
Olanzapine | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | 1 | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1 | ["Cc1cc2c(s1)Nc1ccccc1N=C2N1CCN(C)CC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 325 | 1 |
Cerivastatin | COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 | 1 | COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 | COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1 | ["COCc1c(C(C)C)nc(C(C)C)c(/C=C/[C@@H](O)C[C@@H](O)CC(=O)O)c1-c1ccc(F)cc1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 331 | 1 |
Bepridil | CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 | 1 | CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 | CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1 | ["CC(C)COCC(CN(Cc1ccccc1)c1ccccc1)N1CCCC1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 332 | 1 |
Riluzole | Nc1nc2ccc(OC(F)(F)F)cc2s1 | 1 | Nc1nc2ccc(OC(F)(F)F)cc2s1 | Nc1nc2ccc(OC(F)(F)F)cc2s1 | ["Nc1nc2ccc(OC(F)(F)F)cc2s1"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 335 | 1 |
Ampicillin | CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O | 1 | 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 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 338 | 1 |
Chlorthalidone | NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl | 1 | NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl | NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl | ["NS(=O)(=O)c1cc(C2(O)NC(=O)c3ccccc32)ccc1Cl"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 342 | 1 |
Doxapram | CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O | 1 | CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O | CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O | ["CCN1CC(CCN2CCOCC2)C(c2ccccc2)(c2ccccc2)C1=O"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 343 | 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 |
Cabergoline | C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | 1 | C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21 | ["C=CCN1C[C@H](C(=O)N(CCCN(C)C)C(=O)NCC)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21"] | valid | 0 | bioavailability_ma | bioavailability_ma/bioavailability_ma.csv | 351 | 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 |
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 |
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Oral bioavailability (TDC)
Molecular structures and source labels for oral bioavailability, distributed through Therapeutics Data Commons.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-bioavailability_ma", "default")
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)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
default |
full | 640 | Y Oral bioavailability (Ma) (classification; binary) |
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: Labels are measured in a lab.
- many sources: Compiled from several labs or papers, whose protocols differ. Independent IC50 values for the same compound and target typically differ by a factor of about 5 (Kalliokoski et al. 2013).
- all structures readable: All 640 SMILES were read with RDKit.
- 25.7% undefined stereo: 25.7% of molecules have a stereocenter whose configuration is not given, so mirror-image forms cannot be told apart.
- 4 stereoisomer sets agree: Found 4 groups of molecules that differ only in stereochemistry. Their values agree.
- 5.9% PAINS alerts: 5.9% of molecules contain a PAINS substructure, which often looks active in screening assays without real activity.
- 23.1% in rarer class: 23.1% of labeled molecules are in the rarer class.
- 640 labeled molecules: 640 molecules have a label. Results on fewer than 1,000 molecules vary a lot between splits.
- no source split: Make your own split. A random split puts near-identical molecules in both training and test sets, so results look better than they will on new compounds. Splitting by scaffold, or by date when dates are given, gives a more realistic estimate.
License
Dataset-wide license: unspecified. Original source.
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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