Molecular Datasets
Collection
Small-molecule and polymer datasets. Start from molecular-datasets-index. https://liugangcode.github.io/molecular-dataset-hub/ • 206 items • Updated
Datasets:
id stringlengths 7 13 | target stringlengths 1 6 | smiles stringlengths 17 208 | SMILES_original stringlengths 17 208 | SMILES_canonical stringlengths 17 205 | structure_key stringlengths 21 210 | 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 1 837 | observation_count int64 1 1 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL2147569 | 52.48 | C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc4ccc(F)cc4C(=O)N)c5ccc(F)cc5 | C[C@]12Cc3cnn(c3C=C1CC[C@@]2(O)CCc4ccc(F)cc4C(=O)N)c5ccc(F)cc5 | 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 | clearance/clearance.csv | 1 | 1 |
CHEMBL2348651 | 150 | CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(=O)C)ncc2C#N | CNc1nc(C)c(s1)c2nc(Nc3cccc(c3)N4CCCN(CC4)C(=O)C)ncc2C#N | CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1 | ["CNc1nc(C)c(-c2nc(Nc3cccc(N4CCCN(C(C)=O)CC4)c3)ncc2C#N)s1"] | valid | 0 | clearance | clearance/clearance.csv | 2 | 1 |
CHEMBL2023489 | 23.44 | COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1 | COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1 | COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1 | ["COc1ccc2c(Oc3ccc(CC(=O)Nc4cn(C)nc4C)c(OC)c3)ccnc2c1"] | valid | 0 | clearance | clearance/clearance.csv | 3 | 1 |
CHEMBL1486510 | 150 | CCOC(=O)c1c(C)n(Cc2occc2)c3ccc(O)cc13 | CCOC(=O)c1c(C)n(Cc2occc2)c3ccc(O)cc13 | CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12 | ["CCOC(=O)c1c(C)n(Cc2ccco2)c2ccc(O)cc12"] | valid | 0 | clearance | clearance/clearance.csv | 4 | 1 |
CHEMBL1938400 | 70.79 | CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(c5ccccc5SCCO)n4c3)n(n1)c6ccc(O)c(Cl)c6 | CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc3ccc4nnc(c5ccccc5SCCO)n4c3)n(n1)c6ccc(O)c(Cl)c6 | CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1 | ["CC(C)(C)c1cc(NC(=O)NCc2ccccc2Sc2ccc3nnc(-c4ccccc4SCCO)n3c2)n(-c2ccc(O)c(Cl)c2)n1"] | valid | 0 | clearance | clearance/clearance.csv | 8 | 1 |
CHEMBL415506 | 125.89 | CCOC(=O)c1c(nc2ccc(C)cn12)c3ccccc3 | CCOC(=O)c1c(nc2ccc(C)cn12)c3ccccc3 | CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12 | ["CCOC(=O)c1c(-c2ccccc2)nc2ccc(C)cn12"] | valid | 0 | clearance | clearance/clearance.csv | 9 | 1 |
CHEMBL413 | 150 | CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O | CO[C@@H]1C[C@H](C[C@@H](C)[C@@H]2CC(=O)[C@H](C)\C=C(/C)\[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)\C=C\C=C\C=C(/C)\[C@H](C[C@@H]3CC[C@@H](C)[C@@](O)(O3)C(=O)C(=O)N4CCCC[C@H]4C(=O)O2)OC)CC[C@H]1O | CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C | ["CO[C@H]1C[C@@H]2CC[C@@H](C)[C@@](O)(O2)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@H]([C@H](C)C[C@@H]2CC[C@@H](O)[C@H](OC)C2)CC(=O)[C@H](C)/C=C(\\C)[C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@H](C)/C=C/C=C/C=C/1C"] | valid | 0 | clearance | clearance/clearance.csv | 12 | 1 |
CHEMBL143305 | 150 | Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1 | Cc1cc(CCCOc2c(Cl)cc(cc2Cl)C3=NCCO3)on1 | Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1 | ["Cc1cc(CCCOc2c(Cl)cc(C3=NCCO3)cc2Cl)on1"] | valid | 0 | clearance | clearance/clearance.csv | 13 | 1 |
CHEMBL435859 | 3 | OB1N(C(=Nc2ccccc12)S)c3cccnc3 | OB1N(C(=Nc2ccccc12)S)c3cccnc3 | OB1c2ccccc2N=C(S)N1c1cccnc1 | ["OB1c2ccccc2N=C(S)N1c1cccnc1"] | valid | 0 | clearance | clearance/clearance.csv | 18 | 1 |
CHEMBL1689135 | 3 | C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc3ccc(Cl)cc3 | C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc3ccc(Cl)cc3 | C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1 | ["C[C@H]1CN(Cc2cc(Cl)ccc2CC(=O)O)CCN1C(=O)Cc1ccc(Cl)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 22 | 1 |
CHEMBL1945883 | 139 | Oc1cccc2ccc(nc12)C(=O)Nc3ccccc3 | Oc1cccc2ccc(nc12)C(=O)Nc3ccccc3 | O=C(Nc1ccccc1)c1ccc2cccc(O)c2n1 | ["O=C(Nc1ccccc1)c1ccc2cccc(O)c2n1"] | valid | 0 | clearance | clearance/clearance.csv | 26 | 1 |
CHEMBL101 | 8.71 | CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 | CCCCC1C(=O)N(N(C1=O)c2ccccc2)c3ccccc3 | CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O | ["CCCCC1C(=O)N(c2ccccc2)N(c2ccccc2)C1=O"] | valid | 0 | clearance | clearance/clearance.csv | 27 | 1 |
CHEMBL3144574 | 4.37 | O=C1N(Cc2c[nH]c3ccccc23)Nc4ccccc14 | O=C1N(Cc2c[nH]c3ccccc23)Nc4ccccc14 | O=c1c2ccccc2[nH]n1Cc1c[nH]c2ccccc12 | ["O=c1c2ccccc2[nH]n1Cc1c[nH]c2ccccc12"] | valid | 0 | clearance | clearance/clearance.csv | 35 | 1 |
CHEMBL1917426 | 34 | Cc1c(Sc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O | Cc1c(Sc2ccc(Cl)cc2)c3cc(F)ccc3n1CC(=O)O | Cc1c(Sc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O | ["Cc1c(Sc2ccc(Cl)cc2)c2cc(F)ccc2n1CC(=O)O"] | valid | 0 | clearance | clearance/clearance.csv | 39 | 1 |
CHEMBL1689116 | 3 | OC(=O)COc1ccc(Cl)cc1CN2CCC(CC2)S(=O)(=O)c3ccccc3 | OC(=O)COc1ccc(Cl)cc1CN2CCC(CC2)S(=O)(=O)c3ccccc3 | O=C(O)COc1ccc(Cl)cc1CN1CCC(S(=O)(=O)c2ccccc2)CC1 | ["O=C(O)COc1ccc(Cl)cc1CN1CCC(S(=O)(=O)c2ccccc2)CC1"] | valid | 0 | clearance | clearance/clearance.csv | 42 | 1 |
CHEMBL1778639 | 4 | CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F | CCS(=O)(=O)c1ccc(c(C)c1)c2cc(ccc2OCC(=O)O)C(F)(F)F | 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 | clearance/clearance.csv | 44 | 1 |
CHEMBL1672 | 3 | COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)O | COCC1=C(N2[C@H](SC1)[C@H](NC(=O)\C(=N/OC)\c3csc(N)n3)C2=O)C(=O)O | COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@H]2SC1 | ["COCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\\OC)c3csc(N)n3)[C@H]2SC1"] | valid | 0 | clearance | clearance/clearance.csv | 56 | 1 |
CHEMBL2035040 | 5.13 | NC(=O)c1cnc(c2ccc(cc2)C3(N)CCC3)c(c1)c4ccccc4 | NC(=O)c1cnc(c2ccc(cc2)C3(N)CCC3)c(c1)c4ccccc4 | NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1 | ["NC(=O)c1cnc(-c2ccc(C3(N)CCC3)cc2)c(-c2ccccc2)c1"] | valid | 0 | clearance | clearance/clearance.csv | 58 | 1 |
CHEMBL2165066 | 16.6 | F[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4 | F[C@H]1CN(CCN2C(=O)C=Cc3ccc(cc23)C#N)CC[C@H]1NCc4ccc5OCC(=O)Nc5n4 | N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1 | ["N#Cc1ccc2ccc(=O)n(CCN3CC[C@@H](NCc4ccc5c(n4)NC(=O)CO5)[C@@H](F)C3)c2c1"] | valid | 0 | clearance | clearance/clearance.csv | 71 | 1 |
CHEMBL2018964 | 13 | COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)C)c4 | COc1cccc2c1c(NS(=O)(=O)c3ccc(Cl)s3)nn2Cc4cccc(CNC(=O)C)c4 | COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1 | ["COc1cccc2c1c(NS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CNC(C)=O)c1"] | valid | 0 | clearance | clearance/clearance.csv | 74 | 1 |
CHEMBL258282 | 13.49 | CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 | CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 | CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 | ["CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1"] | valid | 0 | clearance | clearance/clearance.csv | 75 | 1 |
CHEMBL1536083 | 150 | CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c2ccc(Cl)cc2 | CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c2ccc(Cl)cc2 | CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1 | ["CCOC(=O)CN(c1ccccc1C)S(=O)(=O)c1ccc(Cl)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 81 | 1 |
CHEMBL1689119 | 3 | C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3 | C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3 | C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1 | ["C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1"] | valid | 0 | clearance | clearance/clearance.csv | 82 | 1 |
CHEMBL323776 | 140 | CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc3ccccc3 | CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc3ccccc3 | CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1 | ["CN(CCNCCc1ccc(O)c2nc(O)sc12)C(=O)CCOCCc1ccccc1"] | valid | 0 | clearance | clearance/clearance.csv | 85 | 1 |
CHEMBL2031556 | 44.67 | O=C(Nc1cccc(c1)c2nnn[nH]2)c3cccc4[nH]cnc34 | O=C(Nc1cccc(c1)c2nnn[nH]2)c3cccc4[nH]cnc34 | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc2[nH]cnc12 | ["O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cccc2[nH]cnc12"] | valid | 0 | clearance | clearance/clearance.csv | 87 | 1 |
CHEMBL240317 | 150 | O=C(N1CCN(Cc2ccccc2)CC1)c3ccccc3 | O=C(N1CCN(Cc2ccccc2)CC1)c3ccccc3 | O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1 | ["O=C(c1ccccc1)N1CCN(Cc2ccccc2)CC1"] | valid | 0 | clearance | clearance/clearance.csv | 92 | 1 |
CHEMBL1425658 | 150 | C(N1CCN(CC1)c2nc3ccccc3s2)c4nnnn4Cc5cccs5 | C(N1CCN(CC1)c2nc3ccccc3s2)c4nnnn4Cc5cccs5 | c1csc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)c1 | ["c1csc(Cn2nnnc2CN2CCN(c3nc4ccccc4s3)CC2)c1"] | valid | 0 | clearance | clearance/clearance.csv | 101 | 1 |
CHEMBL339053 | 40.74 | Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N4CCC(Cn5cncn5)(CC4)C6CCCCC6)cc1 | Clc1ccc(C[C@@H](NC(=O)[C@H]2Cc3ccccc3CN2)C(=O)N4CCC(Cn5cncn5)(CC4)C6CCCCC6)cc1 | O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1 | ["O=C(N[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCC(Cn2cncn2)(C2CCCCC2)CC1)[C@H]1Cc2ccccc2CN1"] | valid | 0 | clearance | clearance/clearance.csv | 104 | 1 |
CHEMBL2103840 | 150 | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N4CCCC[C@H]4CCO | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(nc12)N4CCCC[C@H]4CCO | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12 | ["CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12"] | valid | 0 | clearance | clearance/clearance.csv | 114 | 1 |
CHEMBL2326864 | 12.88 | CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1 | CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1 | CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1 | ["CC(=O)Nc1nc(CCc2ccc(NC(=N)N)cc2)cs1"] | valid | 0 | clearance | clearance/clearance.csv | 123 | 1 |
CHEMBL1689124 | 10 | CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3 | CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c3ccccc3 | CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1 | ["CCC[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1S(=O)(=O)c1ccccc1"] | valid | 0 | clearance | clearance/clearance.csv | 126 | 1 |
CHEMBL1684984 | 5.37 | CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4 | CS(=O)(=O)N1CCc2c1nc(nc2c3cnc(N)nc3)N4CCOCC4 | CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21 | ["CS(=O)(=O)N1CCc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21"] | valid | 0 | clearance | clearance/clearance.csv | 142 | 1 |
CHEMBL2170992 | 109.65 | CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)cc1 | CC(C)c1ccc(NC(=O)NCCCSC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n3cnc4c(N)ncnc34)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 | clearance/clearance.csv | 147 | 1 |
CHEMBL1526762 | 3 | Cc1cc(C)nc(SCC(=O)N)n1 | Cc1cc(C)nc(SCC(=O)N)n1 | Cc1cc(C)nc(SCC(N)=O)n1 | ["Cc1cc(C)nc(SCC(N)=O)n1"] | valid | 0 | clearance | clearance/clearance.csv | 148 | 1 |
CHEMBL397983 | 20 | CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5 | CCOc1ccc(cc1)N2C(=O)c3cccnc3N=C2[C@@H](C)N(Cc4cccnc4)C(=O)Cc5ccc(OC(F)(F)F)cc5 | CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1 | ["CCOc1ccc(-n2c([C@@H](C)N(Cc3cccnc3)C(=O)Cc3ccc(OC(F)(F)F)cc3)nc3ncccc3c2=O)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 157 | 1 |
CHEMBL1294 | 72.44 | COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 | COc1ccc2nccc([C@H](O)[C@H]3C[C@@H]4CCN3C[C@@H]4C=C)c2c1 | C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12 | ["C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccc(OC)cc12"] | valid | 0 | clearance | clearance/clearance.csv | 161 | 1 |
CHEMBL1689127 | 3 | C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccc(F)cc3 | C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc3ccc(F)cc3 | C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1 | ["C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 164 | 1 |
CHEMBL1689110 | 3 | OC(=O)COc1ccc(cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3)C(F)(F)F | OC(=O)COc1ccc(cc1CN2CCN(CC2)S(=O)(=O)c3ccccc3)C(F)(F)F | O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 | ["O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1"] | valid | 0 | clearance | clearance/clearance.csv | 166 | 1 |
CHEMBL379787 | 150 | [O-][N+](=O)c1cccc(c1)C(=O)Nc2nc3ccccc3n2CCN4CCOCC4 | [O-][N+](=O)c1cccc(c1)C(=O)Nc2nc3ccccc3n2CCN4CCOCC4 | O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1 | ["O=C(Nc1nc2ccccc2n1CCN1CCOCC1)c1cccc([N+](=O)[O-])c1"] | valid | 0 | clearance | clearance/clearance.csv | 167 | 1 |
CHEMBL1921923 | 66 | C[C@@](N1CCCCC1)(C(=O)O[C@H]2C[N+]3(CCCc4cncnc4)CCC2CC3)c5ccccc5 | C[C@@](N1CCCCC1)(C(=O)O[C@H]2C[N+]3(CCCc4cncnc4)CCC2CC3)c5ccccc5 | C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cncnc3)CCC1CC2)(c1ccccc1)N1CCCCC1 | ["C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cncnc3)CCC1CC2)(c1ccccc1)N1CCCCC1"] | valid | 0 | clearance | clearance/clearance.csv | 172 | 1 |
CHEMBL402986 | 3 | C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 | C[C@H](CO)Nc1nc(SCc2ccccc2)nc3NC(=O)Sc13 | C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12 | ["C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12"] | valid | 0 | clearance | clearance/clearance.csv | 173 | 1 |
CHEMBL1644374 | 150 | O(c1ccccc1)c2nccc3ccccc23 | O(c1ccccc1)c2nccc3ccccc23 | c1ccc(Oc2nccc3ccccc23)cc1 | ["c1ccc(Oc2nccc3ccccc23)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 183 | 1 |
CHEMBL1934421 | 3 | C[C@H](NC(=O)c1c(C)nn(C2CCN(CC(F)(F)F)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C | C[C@H](NC(=O)c1c(C)nn(C2CCN(CC(F)(F)F)CC2)c1NS(=O)(=O)c3ccc(C)cc3)C(C)(C)C | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(CC(F)(F)F)CC2)cc1 | ["Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCN(CC(F)(F)F)CC2)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 186 | 1 |
CHEMBL1921925 | 65 | C[C@@](N1CCCCC1)(C(=O)O[C@H]2C[N+]3(CCCc4cc5ccccc5s4)CCC2CC3)c6ccccc6 | C[C@@](N1CCCCC1)(C(=O)O[C@H]2C[N+]3(CCCc4cc5ccccc5s4)CCC2CC3)c6ccccc6 | C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)(c1ccccc1)N1CCCCC1 | ["C[C@@](C(=O)O[C@H]1C[N+]2(CCCc3cc4ccccc4s3)CCC1CC2)(c1ccccc1)N1CCCCC1"] | valid | 0 | clearance | clearance/clearance.csv | 196 | 1 |
CHEMBL1290284 | 138.04 | COc1cc(cc(OC)c1O)C(=O)OCCCCNC(=N)N | COc1cc(cc(OC)c1O)C(=O)OCCCCNC(=N)N | COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O | ["COc1cc(C(=O)OCCCCNC(=N)N)cc(OC)c1O"] | valid | 0 | clearance | clearance/clearance.csv | 200 | 1 |
CHEMBL11 | 150 | CN(C)CCCN1c2ccccc2CCc3ccccc13 | CN(C)CCCN1c2ccccc2CCc3ccccc13 | CN(C)CCCN1c2ccccc2CCc2ccccc21 | ["CN(C)CCCN1c2ccccc2CCc2ccccc21"] | valid | 0 | clearance | clearance/clearance.csv | 203 | 1 |
CHEMBL1078 | 3 | CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13 | CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC(=O)O)c(c2ccc(F)cc2)c3ccccc13 | 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 | clearance | clearance/clearance.csv | 207 | 1 |
CHEMBL1934417 | 9.9 | COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c2ccc(C)cc2 | COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1 | ["COCCC(C)n1nc(C)c(C(=O)N[C@@H](C)C(C)(C)C)c1NS(=O)(=O)c1ccc(C)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 213 | 1 |
CHEMBL1209914 | 30.9 | CC(=O)N1N=C(CC1c2ccc(C)cc2)c3ccc(Br)cc3 | CC(=O)N1N=C(CC1c2ccc(C)cc2)c3ccc(Br)cc3 | CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C)cc1 | ["CC(=O)N1N=C(c2ccc(Br)cc2)CC1c1ccc(C)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 214 | 1 |
CHEMBL1198335 | 150 | COc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 | COc1cccc(Nc2nc(NCC3CCCO3)c4ccccc4n2)c1 | COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1 | ["COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1"] | valid | 0 | clearance | clearance/clearance.csv | 215 | 1 |
CHEMBL560423 | 3 | OC1(CNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O)CCCCCC1 | OC1(CNC(=O)c2cc(ccc2Cl)N3N=CC(=O)NC3=O)CCCCCC1 | 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 | clearance/clearance.csv | 221 | 1 |
CHEMBL551707 | 13 | Clc1ccc2nc(ccc2c1C(=O)NCC34CC5CC(CC(C5)C3)C4)N6CCC[C@@H](C6)NCCc7nnn[nH]7 | Clc1ccc2nc(ccc2c1C(=O)NCC34CC5CC(CC(C5)C3)C4)N6CCC[C@@H](C6)NCCc7nnn[nH]7 | O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@H](NCCc4nnn[nH]4)C3)ccc12 | ["O=C(NCC12CC3CC(CC(C3)C1)C2)c1c(Cl)ccc2nc(N3CCC[C@H](NCCc4nnn[nH]4)C3)ccc12"] | valid | 0 | clearance | clearance/clearance.csv | 225 | 1 |
CHEMBL1800657 | 107 | CCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | CCCN(CCNCCc1ccc(O)c2NC(=O)Sc12)C(=O)CCOCCc3ccccc3 | CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1 | ["CCCN(CCNCCc1ccc(O)c2[nH]c(=O)sc12)C(=O)CCOCCc1ccccc1"] | valid | 0 | clearance | clearance/clearance.csv | 236 | 1 |
CHEMBL1549615 | 150 | COc1cc2cc(nc(C)c2cc1OC)c3ccc(O)cc3O | COc1cc2cc(nc(C)c2cc1OC)c3ccc(O)cc3O | COc1cc2cc(-c3ccc(O)cc3O)nc(C)c2cc1OC | ["COc1cc2cc(-c3ccc(O)cc3O)nc(C)c2cc1OC"] | valid | 0 | clearance | clearance/clearance.csv | 237 | 1 |
CHEMBL1916260 | 5.29 | CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)C2CCCC2)c3ccccc3 | CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)C2CCCC2)c3ccccc3 | CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1 | ["CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)C1CCCC1"] | valid | 0 | clearance | clearance/clearance.csv | 240 | 1 |
CHEMBL217943 | 22.77 | Oc1c(ccc2cccnc12)C(=O)NCc3ccccc3 | Oc1c(ccc2cccnc12)C(=O)NCc3ccccc3 | O=C(NCc1ccccc1)c1ccc2cccnc2c1O | ["O=C(NCc1ccccc1)c1ccc2cccnc2c1O"] | valid | 0 | clearance | clearance/clearance.csv | 241 | 1 |
CHEMBL59356 | 3 | C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(=O)N | C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(=O)N | C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O | ["C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O"] | valid | 0 | clearance | clearance/clearance.csv | 243 | 1 |
CHEMBL1209915 | 16.6 | COc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccc(Br)cc3 | COc1ccc(cc1)C2CC(=NN2C(=O)C)c3ccc(Br)cc3 | COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc1 | ["COc1ccc(C2CC(c3ccc(Br)cc3)=NN2C(C)=O)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 252 | 1 |
CHEMBL70972 | 85 | CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)O)c2ccccc2 | CC1=C(C)C(=O)C(=C(C)C1=O)C(CCCCCC(=O)O)c2ccccc2 | CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O | ["CC1=C(C)C(=O)C(C(CCCCCC(=O)O)c2ccccc2)=C(C)C1=O"] | valid | 0 | clearance | clearance/clearance.csv | 253 | 1 |
CHEMBL267144 | 144.54 | CC(C)[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O | CC(C)[C@@H]1N(C)c2ccccc2C[C@@H](CO)NC1=O | CC(C)[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C | ["CC(C)[C@H]1C(=O)N[C@H](CO)Cc2ccccc2N1C"] | valid | 0 | clearance | clearance/clearance.csv | 255 | 1 |
CHEMBL787 | 43.65 | CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3 | CC(C)(O)c1ccccc1CC[C@@H](SCC2(CC(=O)O)CC2)c3cccc(\C=C\c4ccc5ccc(Cl)cc5n4)c3 | CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1 | ["CC(C)(O)c1ccccc1CC[C@@H](SCC1(CC(=O)O)CC1)c1cccc(/C=C/c2ccc3ccc(Cl)cc3n2)c1"] | valid | 0 | clearance | clearance/clearance.csv | 258 | 1 |
CHEMBL589973 | 3 | CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c1 | CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c3ccc(Cl)cc3Cl)c1 | CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1 | ["CCCCNC(=O)c1ccc(Oc2ccc(CC(=O)O)cc2OC)c(NS(=O)(=O)c2ccc(Cl)cc2Cl)c1"] | valid | 0 | clearance | clearance/clearance.csv | 263 | 1 |
CHEMBL1078685 | 3 | N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3 | N#Cc1cc(ccn1)c2n[nH]c(n2)c3ccncc3 | N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1 | ["N#Cc1cc(-c2n[nH]c(-c3ccncc3)n2)ccn1"] | valid | 0 | clearance | clearance/clearance.csv | 269 | 1 |
CHEMBL335744 | 61.66 | CC(C)C(=O)Nc1nc(cc2ccccc12)c3ccccn3 | CC(C)C(=O)Nc1nc(cc2ccccc12)c3ccccn3 | CC(C)C(=O)Nc1nc(-c2ccccn2)cc2ccccc12 | ["CC(C)C(=O)Nc1nc(-c2ccccn2)cc2ccccc12"] | valid | 0 | clearance | clearance/clearance.csv | 273 | 1 |
CHEMBL1458496 | 150 | Clc1cccc(C(=O)N2CCN(CC2)c3ccccn3)c1Cl | Clc1cccc(C(=O)N2CCN(CC2)c3ccccn3)c1Cl | O=C(c1cccc(Cl)c1Cl)N1CCN(c2ccccn2)CC1 | ["O=C(c1cccc(Cl)c1Cl)N1CCN(c2ccccn2)CC1"] | valid | 0 | clearance | clearance/clearance.csv | 275 | 1 |
CHEMBL322479 | 93.03 | CC(C)(CCCCCOCCc1ccccc1)NCCc2ccc(O)c3nc(O)sc23 | CC(C)(CCCCCOCCc1ccccc1)NCCc2ccc(O)c3nc(O)sc23 | CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12 | ["CC(C)(CCCCCOCCc1ccccc1)NCCc1ccc(O)c2nc(O)sc12"] | valid | 0 | clearance | clearance/clearance.csv | 276 | 1 |
CHEMBL1090940 | 3 | CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O | ["CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O"] | valid | 0 | clearance | clearance/clearance.csv | 278 | 1 |
CHEMBL235789 | 4 | Clc1ccc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | Clc1ccc(CN2CCNCC2)cc1C(=O)NCC34CC5CC(CC(C5)C3)C4 | O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl | ["O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CN2CCNCC2)ccc1Cl"] | valid | 0 | clearance | clearance/clearance.csv | 287 | 1 |
CHEMBL2152915 | 12.59 | CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3C24N=C(C)C(=N4)N)c5cc(Cl)cc(c5)C#N | CO[C@@H]1CC[C@@]2(CC1)Cc3ccc(cc3C24N=C(C)C(=N4)N)c5cc(Cl)cc(c5)C#N | CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1C21N=C(C)C(N)=N1 | ["CO[C@H]1CC[C@]2(CC1)Cc1ccc(-c3cc(Cl)cc(C#N)c3)cc1C21N=C(C)C(N)=N1"] | valid | 0 | clearance | clearance/clearance.csv | 290 | 1 |
CHEMBL556667 | 150 | Clc1cccc(NC(=O)c2ccccn2)c1 | Clc1cccc(NC(=O)c2ccccn2)c1 | O=C(Nc1cccc(Cl)c1)c1ccccn1 | ["O=C(Nc1cccc(Cl)c1)c1ccccn1"] | valid | 0 | clearance | clearance/clearance.csv | 292 | 1 |
CHEMBL1016 | 3 | CCOc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5 | CCOc1nc2cccc(C(=O)O)c2n1Cc3ccc(cc3)c4ccccc4c5nnn[nH]5 | CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1 | ["CCOc1nc2cccc(C(=O)O)c2n1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 295 | 1 |
CHEMBL1091137 | 69.18 | CC\C(=C(\c1ccc(O)cc1)/c2ccc(\C=C\C(=O)O)cc2)\c3ccccc3 | CC\C(=C(\c1ccc(O)cc1)/c2ccc(\C=C\C(=O)O)cc2)\c3ccccc3 | CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1 | ["CC/C(=C(/c1ccc(O)cc1)c1ccc(/C=C/C(=O)O)cc1)c1ccccc1"] | valid | 0 | clearance | clearance/clearance.csv | 299 | 1 |
CHEMBL1891338 | 150 | COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC | COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC | COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC | ["COc1cccc(CNc2nc(NC(C)C)nc3ccsc23)c1OC"] | valid | 0 | clearance | clearance/clearance.csv | 310 | 1 |
CHEMBL1917459 | 3 | CCS(=O)(=O)Nc1cccc2c1c(Oc3ccc(Cl)cc3)c(C)n2CC(=O)O | CCS(=O)(=O)Nc1cccc2c1c(Oc3ccc(Cl)cc3)c(C)n2CC(=O)O | CCS(=O)(=O)Nc1cccc2c1c(Oc1ccc(Cl)cc1)c(C)n2CC(=O)O | ["CCS(=O)(=O)Nc1cccc2c1c(Oc1ccc(Cl)cc1)c(C)n2CC(=O)O"] | valid | 0 | clearance | clearance/clearance.csv | 313 | 1 |
CHEMBL1916276 | 5 | CC1CCCCC1NC(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4 | CC1CCCCC1NC(=O)c2cnn(c2NS(=O)(=O)c3ccc(C)cc3)c4ccccc4 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)cnn2-c2ccccc2)cc1 | ["Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)cnn2-c2ccccc2)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 325 | 1 |
CHEMBL2031559 | 17.38 | FC(F)(F)c1cc(C(=O)Nc2cccc(c2)c3nnn[nH]3)c4nc[nH]c4c1 | FC(F)(F)c1cc(C(=O)Nc2cccc(c2)c3nnn[nH]3)c4nc[nH]c4c1 | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12 | ["O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(C(F)(F)F)cc2[nH]cnc12"] | valid | 0 | clearance | clearance/clearance.csv | 327 | 1 |
CHEMBL1984039 | 61.66 | Cc1nn(C)c(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(=O)O | Cc1nn(C)c(C)c1c2cccc3c(CCCOc4cccc5ccccc45)c([nH]c23)C(=O)O | Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12 | ["Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)O)[nH]c12"] | valid | 0 | clearance | clearance/clearance.csv | 333 | 1 |
CHEMBL2158826 | 3 | OC(=O)Cc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | OC(=O)Cc1cccc(c1)N2CCC(CN3CCC(CC3)Oc4ccc(Cl)c(Cl)c4)CC2 | O=C(O)Cc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1 | ["O=C(O)Cc1cccc(N2CCC(CN3CCC(Oc4ccc(Cl)c(Cl)c4)CC3)CC2)c1"] | valid | 0 | clearance | clearance/clearance.csv | 341 | 1 |
CHEMBL1082152 | 41 | Cn1cc(C2=C(C(=O)NC2=O)c3cccc(NCC(O)CO)c3)c4cc(F)ccc14 | Cn1cc(C2=C(C(=O)NC2=O)c3cccc(NCC(O)CO)c3)c4cc(F)ccc14 | Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21 | ["Cn1cc(C2=C(c3cccc(NCC(O)CO)c3)C(=O)NC2=O)c2cc(F)ccc21"] | valid | 0 | clearance | clearance/clearance.csv | 350 | 1 |
CHEMBL550902 | 7 | OC(=O)c1cncc(c1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4 | OC(=O)c1cncc(c1)c2ccc(Cl)c(c2)C(=O)NCC34CC5CC(CC(C5)C3)C4 | O=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1 | ["O=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1"] | valid | 0 | clearance | clearance/clearance.csv | 353 | 1 |
CHEMBL1308362 | 87.1 | Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2c1 | Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(CC4)C(=O)c5occc5)n3c2c1 | Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1 | ["Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1"] | valid | 0 | clearance | clearance/clearance.csv | 356 | 1 |
CHEMBL2158792 | 3 | Cc1cc(OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2)ccc1Cl | Cc1cc(OC2CCN(CC3CCN(CC3)[C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC2)ccc1Cl | Cc1cc(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl | ["Cc1cc(OC2CCN(CC3CCN([C@@](C)(Cc4ccc(F)cc4)C(=O)O)CC3)CC2)ccc1Cl"] | valid | 0 | clearance | clearance/clearance.csv | 361 | 1 |
CHEMBL212521 | 91 | CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C#N | CC[C@H](N)C(=O)N[C@@H](Cc1ccc(cc1)c2ccccc2)C#N | CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1 | ["CC[C@H](N)C(=O)N[C@H](C#N)Cc1ccc(-c2ccccc2)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 362 | 1 |
CHEMBL459353 | 8 | COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3CO)c(OC)c1 | COc1ccc(N(C(C(=O)NC[C@@H](C)O)c2ccccc2F)C(=O)c3occc3CO)c(OC)c1 | COc1ccc(N(C(=O)c2occc2CO)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1 | ["COc1ccc(N(C(=O)c2occc2CO)C(C(=O)NC[C@@H](C)O)c2ccccc2F)c(OC)c1"] | valid | 0 | clearance | clearance/clearance.csv | 364 | 1 |
CHEMBL2323239 | 128.82 | O=C(CSC1=NC2=C(SCC2)C(=O)N1c3ccccc3)Nc4ncc(s4)c5ccccc5 | O=C(CSC1=NC2=C(SCC2)C(=O)N1c3ccccc3)Nc4ncc(s4)c5ccccc5 | O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccccc2)s1 | ["O=C(CSc1nc2c(c(=O)n1-c1ccccc1)SCC2)Nc1ncc(-c2ccccc2)s1"] | valid | 0 | clearance | clearance/clearance.csv | 366 | 1 |
CHEMBL1173055 | 12.02 | CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34 | CNCc1ccc(cc1)c2[nH]c3cc(F)cc4C(=O)NCCc2c34 | CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1 | ["CNCc1ccc(-c2[nH]c3cc(F)cc4c3c2CCNC4=O)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 368 | 1 |
CHEMBL2041980 | 4.79 | CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F | CS(=O)(=O)c1ccc(cc1)c2cnc(N)c(c2)c3ccc(nc3)C(F)(F)F | CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1 | ["CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 370 | 1 |
CHEMBL1090941 | 3 | CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O | ["CCCCCCCC(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H]1CCNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O"] | valid | 0 | clearance | clearance/clearance.csv | 372 | 1 |
CHEMBL450470 | 150 | COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)C)c(OC)c1 | COc1ccc(N(C(C(=O)NC2CCCC2)c3ccccc3F)C(=O)C)c(OC)c1 | COc1ccc(N(C(C)=O)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1 | ["COc1ccc(N(C(C)=O)C(C(=O)NC2CCCC2)c2ccccc2F)c(OC)c1"] | valid | 0 | clearance | clearance/clearance.csv | 373 | 1 |
CHEMBL561771 | 150 | COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3c4ccccc4)c2)c1 | COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3c4ccccc4)c2)c1 | COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3-c3ccccc3)c2)c1 | ["COc1cccc(NC(=O)c2cccc(Cc3c(C)nn(CCO)c3-c3ccccc3)c2)c1"] | valid | 0 | clearance | clearance/clearance.csv | 374 | 1 |
CHEMBL945 | 3 | NC(=N)NC(=O)c1nc(Cl)c(N)nc1N | NC(=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 | clearance | clearance/clearance.csv | 375 | 1 |
CHEMBL578194 | 3 | C[C@H](Nc1nc(Nc2cc([nH]n2)C3CC3)cnc1C#N)c4ccc(F)cn4 | C[C@H](Nc1nc(Nc2cc([nH]n2)C3CC3)cnc1C#N)c4ccc(F)cn4 | C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)cnc1C#N)c1ccc(F)cn1 | ["C[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)cnc1C#N)c1ccc(F)cn1"] | valid | 0 | clearance | clearance/clearance.csv | 378 | 1 |
CHEMBL642 | 6.92 | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C | CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(=O)C | 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 | clearance/clearance.csv | 383 | 1 |
CHEMBL475534 | 75 | CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C | CCOC(=O)C1=C(C)NC(=C(C1c2cccc(c2)[N+](=O)[O-])C(=O)OC)C | CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1 | ["CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1"] | valid | 0 | clearance | clearance/clearance.csv | 385 | 1 |
CHEMBL2086472 | 38.02 | Fc1ccc(NC(=O)C=C)cc1 | Fc1ccc(NC(=O)C=C)cc1 | C=CC(=O)Nc1ccc(F)cc1 | ["C=CC(=O)Nc1ccc(F)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 388 | 1 |
CHEMBL1916264 | 56 | CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl | CCC(CC)NC(=O)c1cnn(c1NS(=O)(=O)c2ccc(C)cc2)c3ccccc3Cl | CCC(CC)NC(=O)c1cnn(-c2ccccc2Cl)c1NS(=O)(=O)c1ccc(C)cc1 | ["CCC(CC)NC(=O)c1cnn(-c2ccccc2Cl)c1NS(=O)(=O)c1ccc(C)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 390 | 1 |
CHEMBL2059859 | 10.23 | Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4nc5ccccc5[nH]4 | Cc1ccc(cc1NC(=O)c2ccc(OCc3ccccn3)cc2)c4nc5ccccc5[nH]4 | Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1 | ["Cc1ccc(-c2nc3ccccc3[nH]2)cc1NC(=O)c1ccc(OCc2ccccn2)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 393 | 1 |
CHEMBL336718 | 150 | COc1ccc(cc1)c2nc(O)c3ccccc3n2 | COc1ccc(cc1)c2nc(O)c3ccccc3n2 | COc1ccc(-c2nc(O)c3ccccc3n2)cc1 | ["COc1ccc(-c2nc(O)c3ccccc3n2)cc1"] | valid | 0 | clearance | clearance/clearance.csv | 401 | 1 |
CHEMBL1947153 | 29 | O[C@@H](CNCCc1cccc(CN2CCC(CC2)c3ccccc3)c1)c4ccc(O)c5NC(=O)Sc45 | O[C@@H](CNCCc1cccc(CN2CCC(CC2)c3ccccc3)c1)c4ccc(O)c5NC(=O)Sc45 | 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 | clearance/clearance.csv | 411 | 1 |
CHEMBL202626 | 16.22 | Fc1ccccc1NC(=O)NC2N=C(c3ccccc3)c4ccccc4NC2=O | Fc1ccccc1NC(=O)NC2N=C(c3ccccc3)c4ccccc4NC2=O | O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O | ["O=C(Nc1ccccc1F)NC1N=C(c2ccccc2)c2ccccc2NC1=O"] | valid | 0 | clearance | clearance/clearance.csv | 414 | 1 |
End of preview. Expand in Data Studio
Hepatocyte clearance
Complete untransformed DeepChem source table for Hepatocyte clearance. MoleculeNet is a benchmark view of the original experimental or quantum source.
Processed copy of clearance 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
- Redistributed by: MoleculeNet (DeepChem) (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: 15% undefined stereo. Molecules with at least one unassigned stereocenter (BACE: 71%).
- info: 14 stereoisomer sets. Groups of stereoisomers in the sampled structures; their labels can differ sharply.
- good: 3% PAINS alerts. Molecules matching PAINS substructures, which often interfere with assays.
- warn: 837 labeled molecules. Median molecules with a label per task.
Tables
| Config | Splits | Rows | Targets |
|---|---|---|---|
000_clearance |
full | 837 | target (regression, not_verified) |
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("clearance")
from datasets import load_dataset
ds = load_dataset("liuganghuggingface/moldata-clearance", "000_clearance")
Known issues
- Experimental species, assay conditions and units are not fully documented in the loader; do not combine automatically with AZ clearance endpoints.
License
Not stated by the source. Redistributed with the collection maintainer's approval; check the original source (https://github.com/deepchem/deepchem/blob/master/deepchem/molnet/load_function/clearance_datasets.py) for its terms before reuse.
Citation
Cite the original study and data source:
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