Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 220 items • Updated
Datasets:
ID stringlengths 7 13 | X stringlengths 14 143 | Y stringlengths 3 6 | SMILES_original stringlengths 14 143 | SMILES_canonical stringlengths 14 143 | structure_key stringlengths 18 147 | 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 1.1k | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL1947157 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1 | 63.0 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1 | ["O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 6 | 1 |
CHEMBL401158 | CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O | 6.0 | CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O | CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O | ["CCCCNc1nc(SCCC)nc2c1nnn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 11 | 1 |
CHEMBL1783112 | COc1ccc2nc(C)cc(-n3cc(CNC(C)=O)nn3)c2c1 | 7.08 | COc1ccc2nc(C)cc(-n3cc(CNC(C)=O)nn3)c2c1 | COc1ccc2nc(C)cc(-n3cc(CNC(C)=O)nn3)c2c1 | ["COc1ccc2nc(C)cc(-n3cc(CNC(C)=O)nn3)c2c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 16 | 1 |
CHEMBL1256967 | CC1(C)[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O | 7.94 | CC1(C)[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O | CC1(C)[C@H](NC(=O)/C(=N\OCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O | ["CC1(C)[C@H](NC(=O)/C(=N\\OCc2cc(=O)c(O)cn2O)c2csc(N)n2)C(=O)N1OS(=O)(=O)O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 17 | 1 |
CHEMBL2158840 | O=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | 8.0 | O=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | O=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | ["O=C(O)[C@H](Cc1cccc(F)c1)N1CCC(CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 29 | 1 |
CHEMBL1689123 | CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1 | 9.0 | CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1 | CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1 | ["CC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 32 | 1 |
CHEMBL1868126 | COc1cccc2sc(NC(=O)c3ccccc3)nc12 | 74.0 | COc1cccc2sc(NC(=O)c3ccccc3)nc12 | COc1cccc2sc(NC(=O)c3ccccc3)nc12 | ["COc1cccc2sc(NC(=O)c3ccccc3)nc12"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 38 | 1 |
CHEMBL1536083 | CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 | 94.0 | CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 | CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 | ["CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 41 | 1 |
CHEMBL1921931 | C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1 | 100.0 | C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1 | C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1 | ["C[C@@](C(=O)O[C@H]1C[N+]2(CCOc3ccc(Cl)cc3)CCC1CC2)(c1ccccc1)N1CCCCC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 42 | 1 |
CHEMBL379350 | CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1 | 120.23 | CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1 | CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1 | ["CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 46 | 1 |
CHEMBL2170992 | CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 | 125.89 | CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 | CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1 | ["CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 48 | 1 |
CHEMBL6966 | COc1ccc(CCN(C)CCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC | 127.7 | 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 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 49 | 1 |
CHEMBL1587607 | O=C(Nc1ccccc1Cl)c1cc[nH]n1 | 138.04 | O=C(Nc1ccccc1Cl)c1cc[nH]n1 | O=C(Nc1ccccc1Cl)c1cc[nH]n1 | ["O=C(Nc1ccccc1Cl)c1cc[nH]n1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 50 | 1 |
CHEMBL2171021 | Cc1c(Cl)ccc(OC2CCN(C3CCN(C(=O)c4cccc(S(C)(=O)=O)c4)CC3)CC2)c1Cl | 13.5 | Cc1c(Cl)ccc(OC2CCN(C3CCN(C(=O)c4cccc(S(C)(=O)=O)c4)CC3)CC2)c1Cl | Cc1c(Cl)ccc(OC2CCN(C3CCN(C(=O)c4cccc(S(C)(=O)=O)c4)CC3)CC2)c1Cl | ["Cc1c(Cl)ccc(OC2CCN(C3CCN(C(=O)c4cccc(S(C)(=O)=O)c4)CC3)CC2)c1Cl"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 51 | 1 |
CHEMBL2158774 | Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | 14.0 | Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1 | ["Cc1ccc(C[C@@H](C(=O)O)N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 54 | 1 |
CHEMBL1672434 | C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N | 16.0 | C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N | C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N | ["C[C@H]1C[C@@H](NS(=O)(=O)c2cc(Br)ccc2Br)CN1C#N"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 56 | 1 |
CHEMBL1778647 | CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C(F)(F)F)c1 | 4.0 | CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C(F)(F)F)c1 | CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C(F)(F)F)c1 | ["CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C(F)(F)F)c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 62 | 1 |
CHEMBL1778645 | CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C)c1 | 3.0 | CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C)c1 | CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C)c1 | ["CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(C)c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 65 | 1 |
CHEMBL1777822 | Cc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O | 3.0 | Cc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O | Cc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O | ["Cc1ccc(C#N)cc1-c1cc(C(F)(F)F)ccc1OCC(=O)O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 68 | 1 |
CHEMBL1689136 | C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1 | 3.0 | C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1 | C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1 | ["C[C@H]1CN(Cc2cc(Cl)ccc2CCC(=O)O)CCN1C(=O)Cc1ccccc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 69 | 1 |
CHEMBL559078 | CCCCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl | 24.0 | CCCCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl | CCCCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl | ["CCCCC(CC)CNC(=O)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 73 | 1 |
CHEMBL1789274 | CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1 | 26.0 | CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1 | CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1 | ["CNCC[C@@H](Oc1cc(OC)ccc1C#N)c1ccccc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 75 | 1 |
CHEMBL1096435 | CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 | 29.51 | CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 | CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1 | ["CS(=O)(=O)c1ccc([C@@H](CC2CCCC2)C(=O)Nc2nccs2)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 77 | 1 |
CHEMBL1874317 | N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F | 150.0 | N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F | N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F | ["N#CCC(CNc1ncc(C(F)(F)F)cc1Cl)OC(=O)c1c(F)cccc1F"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 86 | 1 |
CHEMBL560219 | O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12 | 3.0 | O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12 | O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12 | ["O=C(Cc1ccc(Cl)c(C(F)(F)F)c1)Nc1cccc2c(=O)n(CCO)ccc12"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 96 | 1 |
CHEMBL1204759 | Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N | 3.0 | Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N | Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N | ["Cc1nn(-c2ccccc2)c(NC(=O)NS(=O)(=O)c2ccc(Cl)cc2)c1C#N"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 97 | 1 |
CHEMBL1464 | CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | 5.25 | CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O | ["CC(=O)CC(c1ccccc1)c1c(O)c2ccccc2oc1=O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 103 | 1 |
CHEMBL1173055 | CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 | 5.5 | CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 | CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 | ["CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 105 | 1 |
CHEMBL382435 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(Cl)c2)CC1 | 6.5 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(Cl)c2)CC1 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(Cl)c2)CC1 | ["CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)cc(Cl)c2)CC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 108 | 1 |
CHEMBL1363924 | CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1 | 7.76 | CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1 | CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1 | ["CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 110 | 1 |
CHEMBL244936 | Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 | 3.0 | Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 | Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1 | ["Cc1nc2ccc(-c3ccc(Cl)cc3)cc2c(=O)n1C[C@H]1CCCN(C(C)C)C1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 115 | 1 |
CHEMBL2335901 | C[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | 4.17 | C[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | C[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1 | ["C[C@@H](NC(=O)C1CCNCC1)c1ccc(Nc2ncc3cc(-c4ccncc4)ccc3n2)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 119 | 1 |
CHEMBL2171215 | O=C(NS(=O)(=O)Cc1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | 3.0 | O=C(NS(=O)(=O)Cc1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | O=C(NS(=O)(=O)Cc1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | ["O=C(NS(=O)(=O)Cc1ccccc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 125 | 1 |
CHEMBL1221681 | O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1 | 26.0 | O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1 | O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1 | ["O=c1[nH]c2c(O)ccc([C@@H](O)CN[C@H]3CCC[C@@H]3OCc3ccccc3)c2s1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 139 | 1 |
CHEMBL1917422 | Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1Cc1nnn[nH]1 | 11.0 | Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1Cc1nnn[nH]1 | Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1Cc1nnn[nH]1 | ["Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1Cc1nnn[nH]1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 145 | 1 |
CHEMBL20921 | Nc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1 | 59.0 | Nc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1 | Nc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1 | ["Nc1ccc2nc(SCC(=O)NC3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)sc2c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 146 | 1 |
CHEMBL2332935 | CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2 | 8.0 | CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2 | CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2 | ["CC(=O)Nc1ccc(O)cc1OC[C@@H](O)CN1CCC2(CC1)Cc1cc(Cl)ccc1O2"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 148 | 1 |
CHEMBL1922660 | CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1 | 9.77 | CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1 | CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1 | ["CCOc1ccc(-c2ccc(Cn3c(CC(C)(C)C(=O)O)c(SC(C)(C)C)c4cc(OCc5ccc(C)cn5)ccc43)cc2)cn1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 151 | 1 |
CHEMBL1916260 | CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1 | 3.0 | CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1 | CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1 | ["CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 158 | 1 |
CHEMBL1455229 | O=C(NCc1cccnc1)c1cc(-c2ccco2)on1 | 13.8 | O=C(NCc1cccnc1)c1cc(-c2ccco2)on1 | O=C(NCc1cccnc1)c1cc(-c2ccco2)on1 | ["O=C(NCc1cccnc1)c1cc(-c2ccco2)on1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 163 | 1 |
CHEMBL1945298 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1 | 14.0 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1 | ["O=c1[nH]c2c(O)ccc([C@@H](O)CNCCOc3cccc(CNCCc4ccccc4F)c3)c2s1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 164 | 1 |
CHEMBL2171169 | CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | 112.2 | CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O | ["CC(C)N(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 166 | 1 |
CHEMBL2208431 | O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c(=O)c2ccccc12 | 3.0 | O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c(=O)c2ccccc12 | O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c(=O)c2ccccc12 | ["O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1n[nH]c(=O)c2ccccc12"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 167 | 1 |
CHEMBL1917448 | COc1cccc(S(=O)(=O)c2c(C)n(CC(=O)O)c3ccc(C)cc23)c1 | 3.0 | COc1cccc(S(=O)(=O)c2c(C)n(CC(=O)O)c3ccc(C)cc23)c1 | COc1cccc(S(=O)(=O)c2c(C)n(CC(=O)O)c3ccc(C)cc23)c1 | ["COc1cccc(S(=O)(=O)c2c(C)n(CC(=O)O)c3ccc(C)cc23)c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 168 | 1 |
CHEMBL1807825 | CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1 | 75.0 | CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1 | CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1 | ["CCOc1ccc(CCNCCCSCCNC[C@H](O)c2ccc(O)c3[nH]c(=O)sc23)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 171 | 1 |
CHEMBL551984 | N#Cc1cccc(NCC(=O)Nc2c(Cl)ccc3nc(N4CC[C@@H](O)C4)ccc23)c1 | 30.0 | N#Cc1cccc(NCC(=O)Nc2c(Cl)ccc3nc(N4CC[C@@H](O)C4)ccc23)c1 | N#Cc1cccc(NCC(=O)Nc2c(Cl)ccc3nc(N4CC[C@@H](O)C4)ccc23)c1 | ["N#Cc1cccc(NCC(=O)Nc2c(Cl)ccc3nc(N4CC[C@@H](O)C4)ccc23)c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 172 | 1 |
CHEMBL2152523 | c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1 | 13.8 | c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1 | c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1 | ["c1ccc([C@H]([C@@H](c2ccccc2)N2CCCCC2)N2CCCCC2)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 174 | 1 |
CHEMBL1778639 | CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1 | 3.0 | CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1 | CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1 | ["CCS(=O)(=O)c1ccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c(C)c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 183 | 1 |
CHEMBL551813 | CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O | 3.0 | CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O | CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O | ["CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)nc(N(C)C)c1CC(=O)O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 184 | 1 |
CHEMBL560993 | Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O | 3.0 | Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O | Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O | ["Cc1c(Cc2ccc3ccccc3n2)c2cc(F)ccc2n1CC(=O)O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 185 | 1 |
CHEMBL1947153 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1 | 27.0 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1 | ["O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CN4CCC(c5ccccc5)CC4)c3)c2s1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 190 | 1 |
CHEMBL2023265 | O=C(O)CSCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 | 3.0 | O=C(O)CSCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 | O=C(O)CSCC(=O)Nc1nc(-c2ccc(F)cc2)cs1 | ["O=C(O)CSCC(=O)Nc1nc(-c2ccc(F)cc2)cs1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 194 | 1 |
CHEMBL272842 | O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1 | 3.0 | O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1 | O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1 | ["O=C(O)[C@H](Cc1ccccc1)N1CCC(CN2CCC(Oc3ccc(CO)c(Cl)c3)CC2)CC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 201 | 1 |
CHEMBL132227 | CC(=O)NCc1cccc(C(=O)O)c1 | 38.9 | CC(=O)NCc1cccc(C(=O)O)c1 | CC(=O)NCc1cccc(C(=O)O)c1 | ["CC(=O)NCc1cccc(C(=O)O)c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 204 | 1 |
CHEMBL139 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 66.5 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | ["O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 213 | 1 |
CHEMBL1934418 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1 | 25.0 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1 | ["Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 214 | 1 |
CHEMBL2057372 | CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1 | 5.0 | CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1 | CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1 | ["CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCOCC4)nn3c2)c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 216 | 1 |
CHEMBL1916261 | CCC(CC)NC(=O)c1nnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 | 35.0 | CCC(CC)NC(=O)c1nnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 | CCC(CC)NC(=O)c1nnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1 | ["CCC(CC)NC(=O)c1nnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(C)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 225 | 1 |
CHEMBL1276946 | Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1 | 3.0 | Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1 | Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1 | ["Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 231 | 1 |
CHEMBL335744 | CC(C)C(=O)Nc1nc(-c2ccccn2)cc2ccccc12 | 104.71 | CC(C)C(=O)Nc1nc(-c2ccccn2)cc2ccccc12 | CC(C)C(=O)Nc1nc(-c2ccccn2)cc2ccccc12 | ["CC(C)C(=O)Nc1nc(-c2ccccn2)cc2ccccc12"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 236 | 1 |
CHEMBL1891338 | COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC | 112.2 | COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC | COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC | ["COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 237 | 1 |
CHEMBL1916284 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1 | 120.0 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1 | ["Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C(F)(F)F)nn2-c2ccccc2)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 239 | 1 |
CHEMBL2208435 | O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnnc2ccccc12 | 8.0 | O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnnc2ccccc12 | O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnnc2ccccc12 | ["O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1cnnc2ccccc12"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 255 | 1 |
CHEMBL2048873 | N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccncc2)C1 | 8.51 | N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccncc2)C1 | N[C@@H]1CCCN(c2c(/C=C3\SC(=O)NC3=O)cccc2-c2ccncc2)C1 | ["N[C@@H]1CCCN(c2c(/C=C3\\SC(=O)NC3=O)cccc2-c2ccncc2)C1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 257 | 1 |
CHEMBL49 | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 | 116.0 | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 | O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1 | ["O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 258 | 1 |
CHEMBL642 | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(C(C)=O)c1 | 3.0 | 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 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 259 | 1 |
CHEMBL216981 | CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1 | 3.0 | CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1 | CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1 | ["CC[C@@H](Nc1c(Nc2cccc(C(=O)N(C)C)c2O)c(=O)c1=O)c1ccc(C)o1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 260 | 1 |
CHEMBL390674 | Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2)n1 | 3.0 | Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2)n1 | Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2)n1 | ["Cc1cc(Oc2ccc3c(c2)OCO3)nc(Oc2ccc(-n3ccnc3)cc2)n1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 270 | 1 |
CHEMBL2031235 | Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O | 3.0 | Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O | Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O | ["Cc1ccc(NC(=O)c2ccno2)cc1-n1cnc2ccc(N3CCN(C)CC3)cc2c1=O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 272 | 1 |
CHEMBL1917461 | Cc1ccc2c(n1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O | 5.0 | Cc1ccc2c(n1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O | Cc1ccc2c(n1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O | ["Cc1ccc2c(n1)c(Sc1ccc(Cl)cc1)c(C)n2CC(=O)O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 275 | 1 |
CHEMBL256668 | C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12 | 6.18 | C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12 | C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12 | ["C[C@H](CO)Nc1nc(SCc2cccc(F)c2F)nc2[nH]c(=O)cnc12"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 277 | 1 |
CHEMBL1088752 | Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1 | 6.92 | Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1 | Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1 | ["Cc1c(F)cc(C(=O)NC2CC2)cc1-c1ccc(C(=O)NCC(C)(C)C)cn1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 278 | 1 |
CHEMBL574059 | Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21 | 131.83 | Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21 | Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21 | ["Cn1c(=O)c(-c2c(Cl)cccc2Cl)cc2cnc(Nc3ccc(F)cc3)nc21"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 284 | 1 |
CHEMBL1201753 | O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 | 3.0 | O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 | O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1 | ["O=C(O)C[C@H](O)C[C@H](O)/C=C/c1c(C2CC2)nc2ccccc2c1-c1ccc(F)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 304 | 1 |
CHEMBL1924034 | CN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1 | 3.0 | CN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1 | CN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1 | ["CN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 306 | 1 |
CHEMBL445 | CNCCC=C1c2ccccc2CCc2ccccc21 | 3.0 | CNCCC=C1c2ccccc2CCc2ccccc21 | CNCCC=C1c2ccccc2CCc2ccccc21 | ["CNCCC=C1c2ccccc2CCc2ccccc21"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 308 | 1 |
CHEMBL1939414 | Nc1nc(Nc2cccc(Br)c2)c2nc[nH]c2n1 | 16.0 | Nc1nc(Nc2cccc(Br)c2)c2nc[nH]c2n1 | Nc1nc(Nc2cccc(Br)c2)c2nc[nH]c2n1 | ["Nc1nc(Nc2cccc(Br)c2)c2nc[nH]c2n1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 310 | 1 |
CHEMBL1091644 | C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1 | 17.38 | C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1 | C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1 | ["C[C@]1(O)C[C@@H](c2nc(-c3ccc4ccc(-c5ccccc5)nc4c3)c3c(N)nccn32)C1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 312 | 1 |
CHEMBL1807826 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(C(F)(F)F)c3)c2s1 | 13.0 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(C(F)(F)F)c3)c2s1 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(C(F)(F)F)c3)c2s1 | ["O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(C(F)(F)F)c3)c2s1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 316 | 1 |
CHEMBL564366 | Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2 | 33.0 | Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2 | Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2 | ["Cc1ccc2nc(CCNCCCO)ccc2c1NC(=O)CC12CC3CC(CC(C3)C1)C2"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 318 | 1 |
CHEMBL304087 | COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 | 120.0 | COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 | COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1 | ["COc1cc(NC(=O)Nc2cccc(CNC(=O)O[C@H]3CCOC3)c2)ccc1-c1cnco1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 321 | 1 |
CHEMBL1951032 | COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1 | 19.95 | COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1 | COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1 | ["COc1c(Nc2ccc(S(C)(=O)=O)nc2C)ncnc1OC1CCN(C(=O)OC(C)C)CC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 329 | 1 |
CHEMBL2171034 | O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | 11.0 | O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1 | ["O=C(NS(=O)(=O)c1ccc(F)cc1)N1CCC(N2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)CC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 332 | 1 |
CHEMBL560423 | O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl | 3.0 | O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl | O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl | ["O=C(NCC1(O)CCCCCC1)c1cc(-n2ncc(=O)[nH]c2=O)ccc1Cl"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 365 | 1 |
CHEMBL210730 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1 | 64.0 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1 | O=C(Nc1nc2ccccc2[nH]1)c1ccccc1 | ["O=C(Nc1nc2ccccc2[nH]1)c1ccccc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 367 | 1 |
CHEMBL1299863 | CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc1O | 66.07 | CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc1O | CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc1O | ["CCc1c(C)nc(SCC(=O)Nc2nc(-c3ccc(OC)cc3)cs2)nc1O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 368 | 1 |
CHEMBL98345 | O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1 | 12.0 | O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1 | O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1 | ["O=C(NO)c1ccc(NS(=O)(=O)c2ccccc2)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 374 | 1 |
CHEMBL211175 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)c(F)c(F)c2)CC1 | 18.0 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)c(F)c(F)c2)CC1 | CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)c(F)c(F)c2)CC1 | ["CCN(C(=O)Cc1ccc(S(C)(=O)=O)cc1)C1CCN(CC[C@H](c2ccc(S(C)(=O)=O)cc2)c2cc(F)c(F)c(F)c2)CC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 385 | 1 |
CHEMBL1532611 | Nc1ccc(OCCc2ccccc2)cc1 | 57.54 | Nc1ccc(OCCc2ccccc2)cc1 | Nc1ccc(OCCc2ccccc2)cc1 | ["Nc1ccc(OCCc2ccccc2)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 386 | 1 |
CHEMBL1921942 | C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1 | 62.0 | C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1 | C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1 | ["C[C@@](C(=O)O[C@H]1C[N+]2(CC(=O)Nc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 387 | 1 |
CHEMBL1927707 | O=C(CCc1ccccc1O)Nc1ccccc1 | 30.0 | O=C(CCc1ccccc1O)Nc1ccccc1 | O=C(CCc1ccccc1O)Nc1ccccc1 | ["O=C(CCc1ccccc1O)Nc1ccccc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 393 | 1 |
CHEMBL2062774 | CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12 | 30.2 | CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12 | CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12 | ["CCOc1noc2cc(OCCC3CCN(c4ccc(C)nn4)CC3)ccc12"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 395 | 1 |
CHEMBL2158829 | O=C(O)COc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1 | 12.0 | O=C(O)COc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1 | O=C(O)COc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1 | ["O=C(O)COc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 396 | 1 |
CHEMBL1934420 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1 | 5.0 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1 | ["Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(C)CC2)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 407 | 1 |
CHEMBL1962788 | O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3 | 32.36 | O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3 | O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3 | ["O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1ccccc1)C3"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 412 | 1 |
CHEMBL1164184 | O=C(Nc1ncc(F)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 | 33.11 | O=C(Nc1ncc(F)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 | O=C(Nc1ncc(F)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1 | ["O=C(Nc1ncc(F)s1)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 413 | 1 |
CHEMBL1596896 | Cc1cccc(NC(=O)Nc2cccc3ccccc23)c1 | 70.79 | Cc1cccc(NC(=O)Nc2cccc3ccccc23)c1 | Cc1cccc(NC(=O)Nc2cccc3ccccc23)c1 | ["Cc1cccc(NC(=O)Nc2cccc3ccccc23)c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 427 | 1 |
CHEMBL1302675 | CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1 | 32.36 | CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1 | CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1 | ["CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1ccccc1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 429 | 1 |
CHEMBL1770297 | CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ccccc4[nH]3)c(C)c2c1 | 37.0 | CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ccccc4[nH]3)c(C)c2c1 | CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ccccc4[nH]3)c(C)c2c1 | ["CCOc1ccc2oc(C(=O)NC(CCSC)c3nc4ccccc4[nH]3)c(C)c2c1"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 436 | 1 |
CHEMBL2147569 | C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O | 104.71 | C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O | C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O | ["C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CC[C@@]2(O)CCc1ccc(F)cc1C(N)=O"] | valid | 0 | clearance_microsome_az | clearance_microsome_az/clearance_microsome_az.csv | 439 | 1 |
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Microsome clearance (TDC)
Molecular structures and source labels for microsome clearance, distributed through Therapeutics Data Commons.
Part of the Molecular Datasets collection.
Get started
from datasets import load_dataset
dataset = load_dataset("liuganghuggingface/moldata-clearance_microsome_az", "000_clearance_microsome_az")
Where the data comes from
- Original data: https://doi.org/10.6019/CHEMBL3301361
- Original study: Mechanistic insights from comparing intrinsic clearance values between human liver microsomes and hepatocytes to guide drug design
- Redistributed by: Therapeutics Data Commons (dataset page)
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_clearance_microsome_az |
full | 1,102 | Y (regression; mL/min/g; verify log transform) |
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.
- valid structures: Molecular structure parsing results.
- 14% undefined stereo: Source structures with unspecified stereochemistry.
- 13 stereoisomer sets: Groups of stereoisomers in the sampled structures; their labels can differ sharply.
- 2% PAINS alerts: Molecules matching PAINS substructures, which often interfere with assays.
- 1,102 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] AstraZeneca. Experimental in vitro Dmpk and physicochemical data on a set of publicly disclosed compounds (2016) [2] Di, Li, et al. “Mechanistic insights from comparing intrinsic clearance values between human liver microsomes and hepatocytes to guide drug design.” European journal of medicinal chemistry 57 (2012): 441-448.
- Huang et al. Therapeutics Data Commons: Machine Learning Datasets and Tasks for Drug Discovery and Development (NeurIPS 2021)
- TDC clearance_microsome_az task, original study references and recommended evaluation
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