chembl_id stringclasses 707
values | SMILES stringclasses 707
values | drug_clearance float64 3 150 | split stringclasses 1
value | SMILES_ORIGINAL stringclasses 707
values | IMAGE imagewidth (px) 300 300 | SELFIES stringclasses 707
values | InChIKey stringclasses 707
values | IUPAC stringclasses 707
values | template_original stringclasses 5
values | template stringlengths 71 462 |
|---|---|---|---|---|---|---|---|---|---|---|
CHEMBL2177601 | Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 | 3 | train | Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 | [C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][=N][N][Ring2][Ring1][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2] | GUGRIDDHBAACKA-UHFFFAOYSA-N | 4-[4-(2-adamantylcarbamoyl)-5-methylpyrazol-1-yl]benzoic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1c(C(=O)NC2C3CC4CC(C3)CC2C4)cnn1-c1ccc(C(=O)O)cc1 is 3.000mL / (min g). | |
CHEMBL1956129 | C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O | 3 | train | C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O | [C][C@@][Branch2][Ring1][Branch2][C][C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][=N][Branch1][#Branch1][C][=Branch1][C][=O][N][O][S][Branch1][C][C][=Branch1][C][=O][=O] | HRELUEGGLLSMRX-GOSISDBHSA-N | (2R)-4-[4-(4-chlorophenyl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES C[C@@](CCc1ccc(-c2ccc(Cl)cc2)cc1)(C(=O)NO)S(C)(=O)=O is 3.000mL / (min g). | |
CHEMBL1940832 | O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O | 3 | train | O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O | [O][=C][N][C][=C][C][Branch2][Ring1][P][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][Branch1][#C][N][C][C@H1][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][=C][C][=C][Ring2][Ring1][N][O] | BMKINZUHKYLSKI-DQEYMECFSA-N | N-[2-hydroxy-5-[(1R)-1-hydroxy-2-[2-[4-[[(2R)-2-hydroxy-2-phenylethyl]amino]phenyl]ethylamino]ethyl]phenyl]formamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=CNc1cc([C@@H](O)CNCCc2ccc(NC[C@H](O)c3ccccc3)cc2)ccc1O is 3.000mL / (min g). | |
CHEMBL29609 | Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1 | 13.49 | train | Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1 | [C][C][C][=C][Branch2][Ring2][Branch1][C][C][C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][Ring1][=Branch2][C][=C][Ring1][S][C][O][N][=Ring2][Ring1][#Branch2] | KQOXLKOJHVFTRN-UHFFFAOYSA-N | 3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-(trifluoromethyl)-1,2,4-oxadiazole | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1cc(CCCOc2c(C)cc(-c3noc(C(F)(F)F)n3)cc2C)on1 is 13.490mL / (min g). | |
CHEMBL1829783 | C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCO)(c2ccc(F)cc2)OC1=O | 64.57 | train | C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCO)(c2ccc(F)cc2)OC1=O | [C][C@@H1][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][=C][N][C][C][C@@][Branch1][Ring2][C][C][O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring1][S][=O] | SLSMHOGJKAPYQU-MRDQGFSESA-N | (6R)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-hydroxyethyl)-1,3-oxazinan-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES C[C@@H](c1ccc(-c2ccc(F)cc2F)cc1)N1CC[C@@](CCO)(c2ccc(F)cc2)OC1=O is 64.570mL / (min g). | |
CHEMBL1082723 | C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12 | 8.71 | train | C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12 | [C][C@H1][C][C][=C][Branch2][Ring1][C][NH1][C][=C][C][Branch1][C][Cl][=C][Branch1][C][F][C][=C][Ring1][O][Ring1][Branch2][C@@][Branch1][Ring2][N][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][N] | CKLPLPZSUQEDRT-WPCRTTGESA-N | (3R,3'S)-5,7'-dichloro-6'-fluoro-3'-methylspiro[1H-indole-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES C[C@H]1Cc2c([nH]c3cc(Cl)c(F)cc23)[C@@]2(N1)C(=O)Nc1ccc(Cl)cc12 is 8.710mL / (min g). | |
CHEMBL1689109 | O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 | 3 | train | O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | VEDPQGGGGHKSLY-UHFFFAOYSA-N | 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-chlorophenoxy]acetic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 is 3.000mL / (min g). | |
CHEMBL389792 | CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12 | 7 | train | CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12 | [C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=N][C][Branch1][#C][S][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][C][N][=C][Branch1][C][N][S][C][Ring2][Ring1][Ring2][=Ring1][=Branch1] | OPZDQVDVMCTOPA-UHFFFAOYSA-N | 2-[[2-amino-5-[(2,3-difluorophenyl)methylsulfanyl]-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]-2-methylpropane-1,3-diol | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CC(CO)(CO)Nc1nc(SCc2cccc(F)c2F)nc2nc(N)sc12 is 7.000mL / (min g). | |
CHEMBL550902 | O=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1 | 7 | train | O=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1 | [O][=C][Branch1][C][O][C][=C][N][=C][C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] | BFMYHRUQBZNPNN-UHFFFAOYSA-N | 5-[3-(1-adamantylmethylcarbamoyl)-4-chlorophenyl]pyridine-3-carboxylic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES O=C(O)c1cncc(-c2ccc(Cl)c(C(=O)NCC34CC5CC(CC(C5)C3)C4)c2)c1 is 7.000mL / (min g). | |
CHEMBL1934414 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1 | 8 | train | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=C] | BFODPUUHEITNCL-KRWDZBQOSA-N | 1-cyclopentyl-N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]pyrazole-4-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCCC2)cc1 is 8.000mL / (min g). | |
CHEMBL1778644 | CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1 | 4.24 | train | CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][Branch1][C][F][=C][Ring2][Ring1][Ring1] | MNOSYFBXUCZGCA-UHFFFAOYSA-N | 2-[4-chloro-2-(4-ethylsulfonyl-2-fluorophenyl)phenoxy]acetic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CCS(=O)(=O)c1ccc(-c2cc(Cl)ccc2OCC(=O)O)c(F)c1 is 4.240mL / (min g). | |
CHEMBL1951444 | N#Cc1ccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5[nH]cnc45)cc3)cc2)cc1 | 67.61 | train | N#Cc1ccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5[nH]cnc45)cc3)cc2)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=C][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][=C][Ring1][#C][C][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][#C] | FEDMEJWMCJAMHE-UHFFFAOYSA-N | 1-[4-(4-cyanophenyl)phenyl]-3-[4-(3H-imidazo[4,5-b]pyridin-7-yl)phenyl]urea | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES N#Cc1ccc(-c2ccc(NC(=O)Nc3ccc(-c4ccnc5[nH]cnc45)cc3)cc2)cc1 is 67.610mL / (min g). | |
CHEMBL1916271 | CCN(C(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1)C1CCCCC1 | 35 | train | CCN(C(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1)C1CCCCC1 | [C][C][N][Branch2][Ring2][#C][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][C][C][C][C][C][C][Ring1][=Branch1] | RVIAYIHTJMJVOV-UHFFFAOYSA-N | N-cyclohexyl-N-ethyl-5-[[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-1-phenylpyrazole-4-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CCN(C(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1)C1CCCCC1 is 35.000mL / (min g). | |
CHEMBL1689110 | O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 | 3 | train | O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][N][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | MNRULTNYMVKEMA-UHFFFAOYSA-N | 2-[2-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=C(O)COc1ccc(C(F)(F)F)cc1CN1CCN(S(=O)(=O)c2ccccc2)CC1 is 3.000mL / (min g). | |
CHEMBL583042 | Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 | 8.51 | train | Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 | [C][C][=C][N][=C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][=C][Ring1][#C][C][=C][NH1][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | WUTVMXLIGHTZJC-OAQYLSRUSA-N | 4-[2-(2-chloro-4-fluoroanilino)-5-methylpyrimidin-4-yl]-N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-1H-pyrrole-2-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1cnc(Nc2ccc(F)cc2Cl)nc1-c1c[nH]c(C(=O)N[C@H](CO)c2cccc(Cl)c2)c1 is 8.510mL / (min g). | |
CHEMBL568 | O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | 8.51 | train | O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O | [O][=C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][O] | ADIMAYPTOBDMTL-UHFFFAOYSA-N | 7-chloro-3-hydroxy-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=C1Nc2ccc(Cl)cc2C(c2ccccc2)=NC1O is 8.510mL / (min g). | |
CHEMBL1689111 | O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 | 9 | train | O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 | [O][=C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | JBBOMVFXXYZQQP-UHFFFAOYSA-N | 2-[2-[(4-benzylsulfonylpiperazin-1-yl)methyl]-4-chlorophenoxy]acetic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=C(O)COc1ccc(Cl)cc1CN1CCN(S(=O)(=O)Cc2ccccc2)CC1 is 9.000mL / (min g). | |
CHEMBL242403 | O=C(O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1 | 9.33 | train | O=C(O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1 | [O][=C][Branch1][C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch2] | GJZIVJMLRFXUOQ-UHFFFAOYSA-N | 4-[3-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazol-1-yl]benzoic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES O=C(O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(C(F)(F)F)cc2)cc1 is 9.330mL / (min g). | |
CHEMBL855 | Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 | 84 | train | Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=Branch1][#Branch2][=C][\C][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | CBEQULMOCCWAQT-WOJGMQOQSA-N | 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 is 84.000mL / (min g). | |
CHEMBL1852688 | CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 | 87.1 | train | CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 | [C][C][N][C][C][N][Branch2][Branch1][#Branch1][C][=C][C][=C][Branch2][Ring2][O][N][C][=C][C][Branch2][Ring1][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][=N][C][=N][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][=C][C][C][Ring2... | QADPYRIHXKWUSV-UHFFFAOYSA-N | 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4c(Cl)c(OC)cc(OC)c4Cl)ncn3)cc2)CC1 is 87.100mL / (min g). | |
CHEMBL139 | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | 87.1 | train | O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl | [O][=C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | DCOPUUMXTXDBNB-UHFFFAOYSA-N | 2-[2-(2,6-dichloroanilino)phenyl]aceticacid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl is 87.100mL / (min g). | |
CHEMBL370492 | CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1 | 102.33 | train | CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1 | [C][C][C][=N][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O][=C][Ring2][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | XOLNOXKBNUFEQH-XNTDXEJSSA-N | (E)-3-[4-(2-ethyl-7-hydroxy-3-phenylquinolin-4-yl)oxyphenyl]prop-2-enoicacid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CCc1nc2cc(O)ccc2c(Oc2ccc(/C=C/C(=O)O)cc2)c1-c1ccccc1 is 102.330mL / (min g). | |
CHEMBL421604 | CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1 | 105 | train | CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][=Branch1][C][C][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][C][C][=C][C][=C][Branch1][C][O][C][N][=C][Branch1][C][O][S][C][Ring1][O][=Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | MAAOWWNLDLETQH-UHFFFAOYSA-N | N-[4-[2-[3-[2-[2-[2,4-bis(oxidanyl)-1,3-benzothiazol-7-yl]ethylamino]ethylsulfonyl]propoxy]ethyl]phenyl]methanesulfonamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CS(=O)(=O)Nc1ccc(CCOCCCS(=O)(=O)CCNCCc2ccc(O)c3nc(O)sc23)cc1 is 105.000mL / (min g). | |
CHEMBL1987793 | Cc1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12 | 123.03 | train | Cc1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][N][Branch2][Ring1][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1] | STISJUSFFZAZMP-UHFFFAOYSA-N | 3-(2-methylphenyl)-1-(3-naphthalen-1-yloxypropyl)indole-2-carboxylicacid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1ccccc1-c1c(C(=O)O)n(CCCOc2cccc3ccccc23)c2ccccc12 is 123.030mL / (min g). | |
CHEMBL1938680 | O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 | 3 | train | O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N] | CAIGVNVLJGDZSF-UHFFFAOYSA-N | 5-(4-chlorophenyl)-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=C(Nc1ccc(N2CCNCC2)cc1)c1ccc(-c2ccc(Cl)cc2)o1 is 3.000mL / (min g). | |
CHEMBL2058529 | O=C(O)CCc1ccc(OCc2cc(Cl)ccc2-c2ccccc2)cc1 | 13.8 | train | O=C(O)CCc1ccc(OCc2cc(Cl)ccc2-c2ccccc2)cc1 | [O][=C][Branch1][C][O][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][O][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | WROWNDRSPMCZLY-UHFFFAOYSA-N | 3-[4-[(5-chloro-2-phenylphenyl)methoxy]phenyl]propanoicacid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=C(O)CCc1ccc(OCc2cc(Cl)ccc2-c2ccccc2)cc1 is 13.800mL / (min g). | |
CHEMBL1229592 | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 | 3.31 | train | C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 | [C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][#Branch1][O][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][O][C][=N][C][=C][Ring2][Ring1][=Branch1][Cl][=C][Ring2][Ring1][=C] | ITTRLTNMFYIYPA-UHFFFAOYSA-N | N-[3-[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2Cl)c1 is 3.310mL / (min g). | |
CHEMBL1778628 | N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1 | 3 | train | N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Branch1] | YQPVFQSSUIRJBC-UHFFFAOYSA-N | 2-[2-(3-cyanophenyl)-4-(trifluoromethyl)phenoxy]acetic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES N#Cc1cccc(-c2cc(C(F)(F)F)ccc2OCC(=O)O)c1 is 3.000mL / (min g). | |
CHEMBL191528 | CCOc1ccc2ccc(=O)oc2c1 | 35.48 | train | CCOc1ccc2ccc(=O)oc2c1 | [C][C][O][C][=C][C][=C][C][=C][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O] | LIFAQMGORKPVDH-UHFFFAOYSA-N | 7-ethoxychromen-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CCOc1ccc2ccc(=O)oc2c1 is 35.480mL / (min g). | |
CHEMBL1645107 | Nc1nc2ccc(-c3ccncc3)cc2s1 | 29.51 | train | Nc1nc2ccc(-c3ccncc3)cc2s1 | [N][C][=N][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][N][S][Ring1][#C] | JDPMTRLFCSHYGB-UHFFFAOYSA-N | 6-pyridin-4-yl-1,3-benzothiazol-2-amine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES Nc1nc2ccc(-c3ccncc3)cc2s1 is 29.510mL / (min g). | |
CHEMBL1916546 | COc1cc2c(ccc(=O)n2CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)cn1 | 35.48 | train | COc1cc2c(ccc(=O)n2CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)cn1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][N][C][C][C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][Branch1][Branch1][C][=N][Ring1][=Branch1][O][C][C][O][Ring1][Branch2][C][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][#C] | HPIXUGIAVZJDSY-UHFFFAOYSA-N | 1-[2-[4-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethylamino)piperidin-1-yl]ethyl]-7-methoxy-1,6-naphthyridin-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES COc1cc2c(ccc(=O)n2CCN2CCC(NCc3cc4c(cn3)OCCO4)CC2)cn1 is 35.480mL / (min g). | |
CHEMBL866 | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 | 14.79 | train | COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 | [C][O][C][=C][Branch1][C][C][C][=C][Branch2][Ring1][Branch1][C][Branch1][C][O][=C][Ring1][Branch2][C][/C][=C][Branch1][C][\C][C][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][O][C][Ring2][Ring1][C] | HPNSFSBZBAHARI-RUDMXATFSA-N | (E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 is 14.790mL / (min g). | |
CHEMBL1587607 | O=C(Nc1ccccc1Cl)c1cc[nH]n1 | 150 | train | O=C(Nc1ccccc1Cl)c1cc[nH]n1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][=C][NH1][N][=Ring1][Branch1] | XGZGGDFTPYYPMV-UHFFFAOYSA-N | N-(2-chlorophenyl)-1H-pyrazole-3-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=C(Nc1ccccc1Cl)c1cc[nH]n1 is 150.000mL / (min g). | |
CHEMBL2088413 | Cc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1 | 150 | train | Cc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][C][Branch1][Ring1][C][O][=N][C][Ring1][#Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | FRARKFJBABSJRI-UHFFFAOYSA-N | 2-(hydroxymethyl)-N-[2-(4-methylphenyl)ethyl]-1,3-benzothiazole-5-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1ccc(CCNC(=O)c2ccc3sc(CO)nc3c2)cc1 is 150.000mL / (min g). | |
CHEMBL1198335 | COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1 | 150 | train | COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=N][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][P][=C][Ring2][Ring1][Branch2] | FBWZAFQEOKNGQL-UHFFFAOYSA-N | 2-N-(3-methoxyphenyl)-4-N-(oxolan-2-ylmethyl)quinazoline-2,4-diamine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES COc1cccc(Nc2nc(NCC3CCCO3)c3ccccc3n2)c1 is 150.000mL / (min g). | |
CHEMBL408 | Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | 150 | train | Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 | [C][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][=C][Ring1][Branch2][O][C][C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][O][C][=C][C][=C][Branch1][=N][C][C][S][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][=C][Ring1][=C][O][Ring2][Ring1][O] | GXPHKUHSUJUWKP-UHFFFAOYSA-N | 5-[[4-[(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]cyclohexa-1,3,5-trien-1-yl]methyl]-1,3-thiazolidine-2,4-dione | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1c(C)c2c(c(C)c1O)CCC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)O2 is 150.000mL / (min g). | |
CHEMBL2110579 | CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 | 8.91 | train | CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 | [C][N][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C@@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][... | VQPFSIRUEPQQPP-MXBOTTGLSA-N | 2-amino-N-[(2R)-1-[(3R)-3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CN(C)N(C)C(=O)[C@@]1(Cc2ccccc2)CCCN(C(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)C(C)(C)N)C1 is 8.910mL / (min g). | |
CHEMBL2336326 | C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1 | 10 | train | C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1 | [C][C@H1][C][O][C][C][N][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][=Branch1][C][=O][N][C][C][O][=C][Ring1][N][=N][C][Ring2][Ring1][C][=N][Ring2][Ring1][=N] | OMMTWAGHTAHDIF-ROUUACIJSA-N | 3-[2,4-bis[(3S)-3-methylmorpholin-4-yl]pyrido[2,3-d]pyrimidin-7-yl]-N-(2-hydroxyethyl)benzamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES C[C@H]1COCCN1c1nc(N2CCOC[C@@H]2C)c2ccc(-c3cccc(C(=O)NCCO)c3)nc2n1 is 10.000mL / (min g). | |
CHEMBL42 | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | 150 | train | CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 | [C][N][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][C][C][Ring2][Ring1][=Branch1] | QZUDBNBUXVUHMW-UHFFFAOYSA-N | 3-chloro-6-(4-methylpiperazin-1-yl)-11H-benzo[b][1,4]benzodiazepine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CN1CCN(C2=Nc3cc(Cl)ccc3Nc3ccccc32)CC1 is 150.000mL / (min g). | |
CHEMBL1526668 | O=C(c1csc2c1CCCC2)N1CCCCC1 | 150 | train | O=C(c1csc2c1CCCC2)N1CCCCC1 | [O][=C][Branch1][=C][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][N][C][C][C][C][C][Ring1][=Branch1] | XVYNBKCSKMXDGF-UHFFFAOYSA-N | piperidin-1-yl(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES O=C(c1csc2c1CCCC2)N1CCCCC1 is 150.000mL / (min g). | |
CHEMBL379350 | CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1 | 150 | train | CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][Ring1][#Branch2][=C][Ring1][=C] | JQYDECSZBZCKFQ-UHFFFAOYSA-N | 3-acetyl-7-(diethylamino)chromen-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CCN(CC)c1ccc2cc(C(C)=O)c(=O)oc2c1 is 150.000mL / (min g). | |
CHEMBL2171277 | Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1 | 150 | train | Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][=Branch1][C][=O][C@H1][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][N] | DWDDBDJWOXJEMQ-LJQANCHMSA-N | (2R)-N-(2,4-dimethylphenyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1ccc(NC(=O)[C@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)c(C)c1 is 150.000mL / (min g). | |
CHEMBL223713 | CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3 | 150 | train | CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][O][O][C][O][Ring1][#Branch1] | FAZZYPIBZBGQSH-UHFFFAOYSA-N | 4-ethyl-5-methyl-6H-[1,3]dioxolo[4,5-j]phenanthridine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CCc1cccc2c1N(C)Cc1cc3c(cc1-2)OCO3 is 150.000mL / (min g). | |
CHEMBL1484 | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 | 150 | train | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][Branch1][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][C][=C][C][=C][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=Branch2] | ZBBHBTPTTSWHBA-UHFFFAOYSA-N | 5-O-[2-[benzyl(methyl)amino]ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES COC(=O)C1=C(C)NC(C)=C(C(=O)OCCN(C)Cc2ccccc2)C1c1cccc([N+](=O)[O-])c1 is 150.000mL / (min g). | |
CHEMBL1824041 | N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | 8.51 | train | N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 | [N][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring2][Ring2][C][C][N][C][C][C][Branch2][Ring1][=Branch1][N][C][C][=C][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][C][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][O][Ring2][Ring1][=N] | ILRMRAZASPTXGW-UHFFFAOYSA-N | 3-oxo-4-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]piperidin-1-yl]ethyl]-1,4-benzoxazine-6-carbonitrile | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES N#Cc1ccc2c(c1)N(CCN1CCC(NCc3ccc4c(n3)NC(=O)CO4)CC1)C(=O)CO2 is 8.510mL / (min g). | |
CHEMBL596008 | Cc1ccc2[nH]c(C(=O)O)nc2c1 | 9.77 | train | Cc1ccc2[nH]c(C(=O)O)nc2c1 | [C][C][=C][C][=C][NH1][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=N][C][Ring1][Branch2][=C][Ring1][N] | ZCDFRCAJGXZHBJ-UHFFFAOYSA-N | 5-methyl-1H-benzimidazole-2-carboxylicacid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1ccc2[nH]c(C(=O)O)nc2c1 is 9.770mL / (min g). | |
CHEMBL1916287 | Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2cccnc2)c1C(=O)N[C@@H](C)C(C)(C)C | 12 | train | Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2cccnc2)c1C(=O)N[C@@H](C)C(C)(C)C | [C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C] | WJHDCBQZDWBYKV-HNNXBMFYSA-N | N-[(2S)-3,3-dimethylbutan-2-yl]-1-(4-fluorophenyl)-3-methyl-5-(pyridin-3-ylsulfonylamino)pyrazole-4-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1nn(-c2ccc(F)cc2)c(NS(=O)(=O)c2cccnc2)c1C(=O)N[C@@H](C)C(C)(C)C is 12.000mL / (min g). | |
CHEMBL1944691 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1 | 3 | train | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1 | [O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][S][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P] | HIBBORWAHJKGBI-QHCPKHFHSA-N | 7-[(1R)-2-[2-[3-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1 is 3.000mL / (min g). | |
CHEMBL565755 | CCOc1ccc2nc(N)sc2c1 | 12.02 | train | CCOc1ccc2nc(N)sc2c1 | [C][C][O][C][=C][C][=C][N][=C][Branch1][C][N][S][C][Ring1][=Branch1][=C][Ring1][#Branch2] | KOYJWFGMEBETBU-UHFFFAOYSA-N | 6-ethoxy-1,3-benzothiazol-2-amine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CCOc1ccc2nc(N)sc2c1 is 12.020mL / (min g). | |
CHEMBL605846 | COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 | 14 | train | COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][C][Branch1][C][C][Branch1][C][C][N][C][C@H1][Branch1][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Ring2][Ring1][#Branch2] | COUYJEVMBVSIHV-SFHVURJKSA-N | 6-hydroxy-8-[(1R)-1-hydroxy-2-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES COc1ccc(CC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1 is 14.000mL / (min g). | |
CHEMBL2062570 | CC(=O)Nc1ccc2ccn(-c3cc(Nc4ccn(C)n4)n4ncc(C#N)c4n3)c2c1 | 42.66 | train | CC(=O)Nc1ccc2ccn(-c3cc(Nc4ccn(C)n4)n4ncc(C#N)c4n3)c2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][N][Branch2][Ring1][S][C][C][=C][Branch1][N][N][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][=Ring2][Ring1][C][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] | DDSXGXPBOKBKAJ-UHFFFAOYSA-N | N-[1-[3-cyano-7-[(1-methylpyrazol-3-yl)amino]pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CC(=O)Nc1ccc2ccn(-c3cc(Nc4ccn(C)n4)n4ncc(C#N)c4n3)c2c1 is 42.660mL / (min g). | |
CHEMBL280148 | CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12 | 3 | train | CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12 | [C][N][Branch1][C][C][C][C][N][C][=C][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | VLRDLNVGQBSZFM-UHFFFAOYSA-N | N',N'-dimethyl-N-[2-[4-(4-methylpiperazin-1-yl)phenyl]quinolin-4-yl]ethane-1,2-diamine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CN(C)CCNc1cc(-c2ccc(N3CCN(C)CC3)cc2)nc2ccccc12 is 3.000mL / (min g). | |
CHEMBL960 | Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | 3 | train | Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | VHOGYURTWQBHIL-UHFFFAOYSA-N | 5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 is 3.000mL / (min g). | |
CHEMBL1917450 | Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O | 3 | train | Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O | [C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][C][=C][Ring1][O][N][Ring2][Ring1][Branch2][C][C][=Branch1][C][=O][O] | CNMKJYVZCCEGHW-UHFFFAOYSA-N | 2-[3-(4-chlorophenyl)sulfonyl-4-(methanesulfonamido)-2-methylindol-1-yl]aceticacid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1c(S(=O)(=O)c2ccc(Cl)cc2)c2c(NS(C)(=O)=O)cccc2n1CC(=O)O is 3.000mL / (min g). | |
CHEMBL2105659 | CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1 | 50.12 | train | CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1 | [C][C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][N][=O][C][=C][Branch1][=Branch2][O][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][Ring1][N][N][Ring2][Ring1][Ring2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | VJYDOJXJUCJUHL-UHFFFAOYSA-N | methyl 2-(1-benzyl-2-ethyl-3-oxamoylindol-4-yl)oxyacetate | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CCc1c(C(=O)C(N)=O)c2c(OCC(=O)OC)cccc2n1Cc1ccccc1 is 50.120mL / (min g). | |
CHEMBL2041980 | CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1 | 4.79 | train | CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][P][C][=C][N][=C][Branch1][C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | RTJQABCNNLMCJF-UHFFFAOYSA-N | 5-(4-methylsulfonylphenyl)-3-[6-(trifluoromethyl)pyridin-3-yl]pyridin-2-amine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CS(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc(C(F)(F)F)nc3)c2)cc1 is 4.790mL / (min g). | |
CHEMBL1934418 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1 | 5 | train | Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=N][N][Ring1][#C][C][C][C][S][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | CMBDQWHWALXRNJ-KRWDZBQOSA-N | N-[(2S)-3,3-dimethylbutan-2-yl]-3-methyl-5-[(4-methylphenyl)sulfonylamino]-1-(thian-4-yl)pyrazole-4-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES Cc1ccc(S(=O)(=O)Nc2c(C(=O)N[C@@H](C)C(C)(C)C)c(C)nn2C2CCSCC2)cc1 is 5.000mL / (min g). | |
CHEMBL300138 | Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 | 6 | train | Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 | [C][N][C][=C][Branch2][Branch1][Ring2][C][=C][Branch2][Ring2][Branch1][C][=C][N][Branch2][Ring1][Ring2][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring2][Ring1][N][=O][C][=C][C][=C][C][=... | AXRCEOKUDYDWLF-UHFFFAOYSA-N | 3-(1-methylindol-3-yl)-4-[1-[1-(pyridin-2-ylmethyl)piperidin-4-yl]indol-3-yl]pyrrole-2,5-dione | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES Cn1cc(C2=C(c3cn(C4CCN(Cc5ccccn5)CC4)c4ccccc34)C(=O)NC2=O)c2ccccc21 is 6.000mL / (min g). | |
CHEMBL2105717 | COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC | 3.16 | train | COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC | [C][O][C][=C][C][=N][C][=C][C][Branch2][Ring2][#Branch2][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N][C][=C][Ring2][Ring1][P][O][C] | ONIQOQHATWINJY-UHFFFAOYSA-N | 1-N-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES COc1cc2nccc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2cc1OC is 3.160mL / (min g). | |
CHEMBL1800526 | COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1 | 3.2 | train | COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Ring1][C][C][C][=N][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=C][Ring2][Ring1][C] | NCNCDRDHFQNSFX-UHFFFAOYSA-N | 6-bromanyl-2-[2-(4-methoxypyridin-2-yl)ethyl]-3H-imidazo[4,5-b]pyridine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES COc1ccnc(CCc2nc3cc(Br)cnc3[nH]2)c1 is 3.200mL / (min g). | |
CHEMBL2337977 | CC(C)(C)NC(=O)NCCN1CC(NC(=O)c2cc(Cl)cc(Cl)c2)C1 | 3.31 | train | CC(C)(C)NC(=O)NCCN1CC(NC(=O)c2cc(Cl)cc(Cl)c2)C1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][N][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][#C] | MVTQDUOTCXKWRH-UHFFFAOYSA-N | N-[1-[2-(tert-butylcarbamoylamino)ethyl]azetidin-3-yl]-3,5-dichlorobenzamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CC(C)(C)NC(=O)NCCN1CC(NC(=O)c2cc(Cl)cc(Cl)c2)C1 is 3.310mL / (min g). | |
CHEMBL2035037 | Cn1cnc2c(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)ccc21 | 3.31 | train | Cn1cnc2c(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)ccc21 | [C][N][C][=N][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][C][Branch1][C][N][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2] | KQBSFOHZTGMBMA-UHFFFAOYSA-N | 1-[4-(1-methyl-5-phenylbenzimidazol-4-yl)phenyl]cyclobutan-1-amine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cn1cnc2c(-c3ccc(C4(N)CCC4)cc3)c(-c3ccccc3)ccc21 is 3.310mL / (min g). | |
CHEMBL2087361 | C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1 | 3.55 | train | C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][C][O][C][C][O][C][C][O][Ring1][=C][=C][Ring2][Ring1][O] | QQLKULDARVNMAL-UHFFFAOYSA-N | N-(3-ethynylphenyl)-2,5,8,11-tetraoxa-15,17-diazatricyclo[10.8.0.014,19]icosa-1(12),13,15,17,19-pentaen-18-amine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES C#Cc1cccc(Nc2ncnc3cc4c(cc23)OCCOCCOCCO4)c1 is 3.550mL / (min g). | |
CHEMBL960 | Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | 23.99 | train | Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 | [C][C][O][N][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | VHOGYURTWQBHIL-UHFFFAOYSA-N | 5-methyl-N-[4-(trifluoromethyl)phenyl]-1,2-oxazole-4-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES Cc1oncc1C(=O)Nc1ccc(C(F)(F)F)cc1 is 23.990mL / (min g). | |
CHEMBL2031563 | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(F)cc2[nH]cnc12 | 67.61 | train | O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(F)cc2[nH]cnc12 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][N][=N][NH1][Ring1][Branch1][=C][Ring1][O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1] | LGMSKMVKZURFLF-UHFFFAOYSA-N | 6-fluoro-N-[3-(1H-tetrazol-5-yl)phenyl]-1H-benzimidazole-4-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES O=C(Nc1cccc(-c2nnn[nH]2)c1)c1cc(F)cc2[nH]cnc12 is 67.610mL / (min g). | |
CHEMBL1308362 | Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1 | 87.1 | train | Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1 | [C][C][=C][C][=C][C][=C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][N][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N][N][Ring2][Ring1][=Branch1][C][Ring2][Ring1][O][=C][Ring2][Ring1][#C] | UZWWWGACQJEADA-UHFFFAOYSA-N | 2-[(4,8-dimethyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]-1-[4-(furan-2-carbonyl)piperazin-1-yl]ethanone | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES Cc1ccc2cc(C)c3nnc(SCC(=O)N4CCN(C(=O)c5ccco5)CC4)n3c2c1 is 87.100mL / (min g). | |
CHEMBL1916277 | Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)c(C)nn2-c2ccccc2)cc1 | 17 | train | Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)c(C)nn2-c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][S] | JAPAWFOXYMNESA-UHFFFAOYSA-N | 3-methyl-N-(2-methylcyclohexyl)-5-[(4-methylphenyl)sulfonylamino]-1-phenylpyrazole-4-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1ccc(S(=O)(=O)Nc2c(C(=O)NC3CCCCC3C)c(C)nn2-c2ccccc2)cc1 is 17.000mL / (min g). | |
CHEMBL59356 | C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O | 3 | train | C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O | [C][C@H1][Branch2][Ring1][Branch2][C][#C][C][=C][C][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N][N][Branch1][C][O][C][Branch1][C][N][=O] | MMSNEKOTSJRTRI-LLVKDONJSA-N | 1-[(2R)-4-[5-[(4-fluorophenyl)methyl]thiophen-2-yl]but-3-yn-2-yl]-1-hydroxyurea | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES C[C@H](C#Cc1ccc(Cc2ccc(F)cc2)s1)N(O)C(N)=O is 3.000mL / (min g). | |
CHEMBL258282 | CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 | 13.49 | train | CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 | [C][N][C][C][N][Branch2][Ring2][=C][C][C][O][C][=N][NH1][C][=N][C][=N][C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][=Branch2][Ring2][Ring1][=Branch1][C][C][Ring2][Ring2][C] | BZUIGXZUUGQBLL-UHFFFAOYSA-N | N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3-[2-(4-methylpiperazin-1-yl)ethoxy]-1H-pyrazolo[3,4-d]pyrimidin-4-amine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CN1CCN(CCOc2n[nH]c3ncnc(Nc4ccc(OCc5ccccn5)c(Cl)c4)c23)CC1 is 13.490mL / (min g). | |
CHEMBL1916270 | CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1 | 52 | train | CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][=C][N][=C][O][Ring1][Branch1][C][=C][Ring1][O] | JTNZAVDOINZQTL-UHFFFAOYSA-N | 5-[[4-(1,3-oxazol-5-yl)phenyl]sulfonylamino]-N-pentan-3-yl-1-phenylpyrazole-4-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CCC(CC)NC(=O)c1cnn(-c2ccccc2)c1NS(=O)(=O)c1ccc(-c2cnco2)cc1 is 52.000mL / (min g). | |
CHEMBL1807823 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3)c2s1 | 9 | train | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3)c2s1 | [O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][Branch2][C@@H1][Branch1][C][O][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch2][S][Ring2][Ring1][=N] | FMRMQJKRHKYSLD-IBGZPJMESA-N | 4-hydroxy-7-[(1R)-1-hydroxy-2-[2-[3-(2-phenylethylamino)propylsulfanyl]ethylamino]ethyl]-3H-1,3-benzothiazol-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3ccccc3)c2s1 is 9.000mL / (min g). | |
CHEMBL402986 | C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12 | 3 | train | C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12 | [C][C@H1][Branch1][Ring1][C][O][N][C][=N][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][NH1][C][=Branch1][C][=O][S][C][Ring2][Ring1][C][=Ring1][=Branch1] | ZZAOLDVNKJEEFU-SECBINFHSA-N | 5-benzylsulfanyl-7-[[(2R)-1-hydroxypropan-2-yl]amino]-3H-[1,3]thiazolo[4,5-d]pyrimidin-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES C[C@H](CO)Nc1nc(SCc2ccccc2)nc2[nH]c(=O)sc12 is 3.000mL / (min g). | |
CHEMBL2030560 | Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 | 3 | train | Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 | [N][C][=N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][NH1][Ring1][P] | GPMHHSJZGVOEFS-UHFFFAOYSA-N | (2-amino-3H-benzimidazol-5-yl)-phenylmethanone | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Nc1nc2ccc(C(=O)c3ccccc3)cc2[nH]1 is 3.000mL / (min g). | |
CHEMBL1364767 | Cc1nn(C2CCCCC2)c(N)c1-c1ccccc1 | 13.8 | train | Cc1nn(C2CCCCC2)c(N)c1-c1ccccc1 | [C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][N][=C][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | BONOUDQPFOSBEM-UHFFFAOYSA-N | 2-cyclohexyl-5-methyl-4-phenylpyrazol-3-amine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1nn(C2CCCCC2)c(N)c1-c1ccccc1 is 13.800mL / (min g). | |
CHEMBL553 | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | 9.77 | train | C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=N][C][=N][C][=C][C][Branch1][=Branch1][O][C][C][O][C][=C][Branch1][=Branch1][O][C][C][O][C][C][=C][Ring2][Ring1][Ring2][Ring1][S][=C][Ring2][Ring1][O] | AAKJLRGGTJKAMG-UHFFFAOYSA-N | N-(3-ethynylphenyl)-6,7-bis(2-methoxyethoxy)quinazolin-4-amine | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES C#Cc1cccc(Nc2ncnc3cc(OCCOC)c(OCCOC)cc23)c1 is 9.770mL / (min g). | |
CHEMBL257178 | N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)C(F)(F)F)c2c1 | 9.8 | train | N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)C(F)(F)F)c2c1 | [N][#C][C][=C][C][=C][NH1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch2][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][=N] | GVMNNUOOILCXIW-UHFFFAOYSA-N | 4-[5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl]-N-(trifluoromethylsulfonyl)butanamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)NS(=O)(=O)C(F)(F)F)c2c1 is 9.800mL / (min g). | |
CHEMBL103667 | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | 69.18 | train | Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Branch1][Ring2][N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1][C][=C][Ring2][Ring2][=Branch1] | MVCOAUNKQVWQHZ-UHFFFAOYSA-N | 1-[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]-3-[4-(2-morpholin-4-ylethoxy)naphthalen-1-yl]urea | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2ccc(OCCN3CCOCC3)c3ccccc23)cc1 is 69.180mL / (min g). | |
CHEMBL379866 | CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12 | 3 | train | CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12 | [C][C][Branch1][C][C][C][=N][N][=C][C][=C][C][Branch2][Ring1][Ring2][C][O][C][=N][C][=Ring1][Branch1][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | UACOXBQBNWQWOK-UHFFFAOYSA-N | 4-(2,5-difluorophenyl)-5-(3-propan-2-yl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1,3-oxazole | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CC(C)c1nnc2ccc(-c3ocnc3-c3cc(F)ccc3F)cn12 is 3.000mL / (min g). | |
CHEMBL1643349 | CC1(C)C(=O)Nc2ccccc21 | 3 | train | CC1(C)C(=O)Nc2ccccc21 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | KEZHRKOVLKUYCQ-UHFFFAOYSA-N | 3,3-dimethyl-1H-indol-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CC1(C)C(=O)Nc2ccccc21 is 3.000mL / (min g). | |
CHEMBL1807829 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3Cl)c2s1 | 3 | train | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3Cl)c2s1 | [O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][N][C@@H1][Branch1][C][O][C][N][C][C][S][C][C][C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][N][S][Ring2][Ring1][#C] | PEVWKBRNDRRBCW-SFHVURJKSA-N | 7-[(1R)-2-[2-[3-[2-(2,3-dichlorophenyl)ethylamino]propylsulfanyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES O=c1[nH]c2c(O)ccc([C@@H](O)CNCCSCCCNCCc3cccc(Cl)c3Cl)c2s1 is 3.000mL / (min g). | |
CHEMBL46 | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O | 3 | train | Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O | [C][C][=N][C][=C][N][Ring1][Branch1][C][C][C][C][C][=C][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Ring1][=C][=O] | FELGMEQIXOGIFQ-UHFFFAOYSA-N | 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES Cc1nccn1CC1CCc2c(c3ccccc3n2C)C1=O is 3.000mL / (min g). | |
CHEMBL2071097 | N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1 | 3 | train | N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1 | [N][#C][C][Branch2][Ring2][O][N][C][=Branch1][C][=O][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][=N] | UWWSISYOFNGXQB-HZPDHXFCSA-N | (1R,2R)-N-(1-cyanocyclopropyl)-2-[4-(6,7-dihydro-4H-pyrano[4,3-d][1,3]thiazol-2-yl)piperazine-1-carbonyl]cyclohexane-1-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES N#CC1(NC(=O)[C@@H]2CCCC[C@H]2C(=O)N2CCN(c3nc4c(s3)COCC4)CC2)CC1 is 3.000mL / (min g). | |
CHEMBL1944691 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1 | 22 | train | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1 | [O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring1][S][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch1][=C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][P][=C][Ring2][Ring1][=C][S][Ring2][Ring1][P] | HIBBORWAHJKGBI-QHCPKHFHSA-N | 7-[(1R)-2-[2-[3-[[2-(2-fluorophenyl)ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4ccccc4F)c3)c2s1 is 22.000mL / (min g). | |
CHEMBL495727 | O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1 | 3 | train | O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1 | [O][=C][Branch2][Ring1][P][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][NH1][Ring1][S][N][C][C][C][Ring1][Ring1] | LOLPPWBBNUVNQZ-UHFFFAOYSA-N | 1-cyclopropyl-3-[3-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=C(Nc1c[nH]nc1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)NC1CC1 is 3.000mL / (min g). | |
CHEMBL203567 | Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1 | 3 | train | Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1 | [N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][O][C][C@@H1][Branch1][C][O][C][O][=C][Ring1][N][C][=N][N][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | IJDQETGUEUJVTB-HNNXBMFYSA-N | [5-amino-1-(4-fluorophenyl)pyrazol-4-yl]-[3-[(2S)-2,3-dihydroxypropoxy]phenyl]methanone | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Nc1c(C(=O)c2cccc(OC[C@@H](O)CO)c2)cnn1-c1ccc(F)cc1 is 3.000mL / (min g). | |
CHEMBL2031467 | CCNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1 | 3 | train | CCNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][Ring1][P][=O][=C][Ring2][Ring1][=Branch2] | NIKKNJOVUYAOTG-UHFFFAOYSA-N | N-ethyl-4-methyl-3-[6-(4-methylpiperazin-1-yl)-4-oxoquinazolin-3-yl]benzamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CCNC(=O)c1ccc(C)c(-n2cnc3ccc(N4CCN(C)CC4)cc3c2=O)c1 is 3.000mL / (min g). | |
CHEMBL2017459 | CCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1 | 3 | train | CCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1 | [C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][O][Ring1][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][C][Ring1][=Branch1][C][=C][Ring1][N] | ZQXYAXCRCBTDIH-UHFFFAOYSA-N | 5-(4-chlorophenyl)-N-ethyl-N-(4-piperazin-1-ylphenyl)furan-2-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CCN(C(=O)c1ccc(-c2ccc(Cl)cc2)o1)c1ccc(N2CCNCC2)cc1 is 3.000mL / (min g). | |
CHEMBL1761322 | CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2 | 3 | train | CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][C][C][Branch2][Ring1][O][C][=N][N][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][#C][C][Branch1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] | ORQZQBUNAMJFCY-UHFFFAOYSA-N | 3-[4-(3-ethylsulfonylpropyl)-1-bicyclo[2.2.2]octanyl]-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CCS(=O)(=O)CCCC12CCC(c3nnc(-c4ccccc4C(F)(F)F)n3C)(CC1)CC2 is 3.000mL / (min g). | |
CHEMBL2057371 | CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1 | 3 | train | CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1 | [C][C][Branch1][C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][C][Branch2][Ring2][Ring2][C][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][Ring1][P][C][=Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] | PVOKBUZWKYUCKF-UHFFFAOYSA-N | 1-[6-[5-(tert-butylsulfamoyl)pyridin-3-yl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CC(C)(C)NS(=O)(=O)c1cncc(-c2ccc3nc(NC(=O)NCC(=O)N4CCCC4)nn3c2)c1 is 3.000mL / (min g). | |
CHEMBL1172 | Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 | 26.92 | train | Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 | [Cl][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][=C][C][C][N][C][C][Ring1][=Branch1] | JAUOIFJMECXRGI-UHFFFAOYSA-N | 13-chloro-2-piperidin-4-ylidene-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaene | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Clc1ccc2c(c1)CCc1cccnc1C2=C1CCNCC1 is 26.920mL / (min g). | |
CHEMBL1947157 | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1 | 78 | train | O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1 | [O][=C][NH1][C][=C][Branch1][C][O][C][=C][C][Branch2][Ring2][Ring2][C@@H1][Branch1][C][O][C][N][C][C][C][=C][C][=C][C][Branch1][P][C][N][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][C][=C][Ring2][Ring1][#C][S][Ring2][Ring2][C] | MCZWBSFGGNTCLH-QHCPKHFHSA-N | 7-[(1R)-2-[2-[3-[[2-(2,6-dichlorophenyl)ethylamino]methyl]phenyl]ethylamino]-1-hydroxyethyl]-4-hydroxy-3H-1,3-benzothiazol-2-one | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES O=c1[nH]c2c(O)ccc([C@@H](O)CNCCc3cccc(CNCCc4c(Cl)cccc4Cl)c3)c2s1 is 78.000mL / (min g). | |
CHEMBL109980 | CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1 | 15.49 | train | CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1 | [C][C][Branch1][C][C][Branch1][C][N][C][=Branch1][C][=O][N][C@H1][Branch1][S][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][C@][Ring1][O][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Rin... | QUAJHCSLZMRTTM-JIPXPUAJSA-N | N-[(2R)-1-[(3aR)-3-oxo-3a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-3-[(2,4-difluorophenyl)methoxy]-1-oxopropan-2-yl]-2-amino-2-methylpropanamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CC(C)(N)C(=O)N[C@H](COCc1ccc(F)cc1F)C(=O)N1CCC2=NN(CC(F)(F)F)C(=O)[C@]2(Cc2ccccn2)C1 is 15.490mL / (min g). | |
CHEMBL1683035 | COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1 | 16 | train | COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1 | [C][O][C][=C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][=C][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch1][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | HETJBEPGHHRWCC-UHFFFAOYSA-N | 4-(2,4-difluoroanilino)-7-methoxy-6-(4-methylpiperazin-1-yl)cinnoline-3-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES COc1cc2nnc(C(N)=O)c(Nc3ccc(F)cc3F)c2cc1N1CCN(C)CC1 is 16.000mL / (min g). | |
CHEMBL2152252 | CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N | 19.95 | train | CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N | [C][N][C][=Branch1][C][=O][C][=N][C][Branch2][Ring2][Ring2][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][Ring1][=C][N][=C][Ring2][Ring1][=Branch2][N] | GEYLKEHPEKRUTC-UHFFFAOYSA-N | 3-amino-6-[4-chloro-3-[(2,3-difluorophenyl)sulfamoyl]phenyl]-N-methylpyrazine-2-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CNC(=O)c1nc(-c2ccc(Cl)c(S(=O)(=O)Nc3cccc(F)c3F)c2)cnc1N is 19.950mL / (min g). | |
CHEMBL1689133 | C[C@H](Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O | 4.7 | train | C[C@H](Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O | [C][C@H1][Branch2][Ring2][O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C@@H1][Branch1][C][C][C][Ring1][P][C][=Branch1][C][=O][O] | FDGBGRZYIGYTBW-HOTGVXAUSA-N | (2S)-2-[4-chloro-2-[[(3S)-4-[2-(4-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]propanoic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES C[C@H](Oc1ccc(Cl)cc1CN1CCN(C(=O)Cc2ccc(Cl)cc2)[C@@H](C)C1)C(=O)O is 4.700mL / (min g). | |
CHEMBL406 | CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | 4.9 | train | CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][O] | NDDAHWYSQHTHNT-UHFFFAOYSA-N | 4-chloro-N-(2-methyl-2,3-dihydroindol-1-yl)-3-sulfamoylcyclohexa-1,3,5-triene-1-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES CC1Cc2ccccc2N1NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1 is 4.900mL / (min g). | |
CHEMBL1078178 | N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 | 5.13 | train | N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 | [N][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][S][C][=C][C][=N][C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][=N][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | ZVHNDZWQTBEVRY-UHFFFAOYSA-N | N-(cyanomethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)cc1 is 5.130mL / (min g). | |
CHEMBL454616 | Cc1ccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc1NC(=O)c1ccc2ncccc2c1 | 72.44 | train | Cc1ccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc1NC(=O)c1ccc2ncccc2c1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][N][C][=C][Ring2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | DQFMRMLWLAESEZ-UHFFFAOYSA-N | N-[2-methyl-5-[[3-[methyl(methylsulfonyl)amino]benzoyl]amino]phenyl]quinoline-6-carboxamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The drug clearance of a drug with the SMILES Cc1ccc(NC(=O)c2cccc(N(C)S(C)(=O)=O)c2)cc1NC(=O)c1ccc2ncccc2c1 is 72.440mL / (min g). | |
CHEMBL1363924 | CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1 | 75.86 | train | CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1 | [C][C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] | GQFQSTFIMMNJGW-UHFFFAOYSA-N | 2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES CCn1c(SCC(=O)Nc2cc(C)on2)nnc1-c1cccnc1 is 75.860mL / (min g). | |
CHEMBL1689127 | C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1 | 3 | train | C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1 | [C][C@H1][C][N][Branch2][Ring1][Ring2][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][O][C][C][N][Ring2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | HETDCNLHSCWGNG-HNNXBMFYSA-N | 2-[4-chloro-2-[[(3S)-4-[2-(4-fluorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid | The {drug_clearance__names__noun} of a drug with the {SMILES__description} {SMILES#} is {drug_clearance#}{drug_clearance__units}. | The volume of plasma cleared of a drug over a specified time period of a drug with the SMILES C[C@H]1CN(Cc2cc(Cl)ccc2OCC(=O)O)CCN1C(=O)Cc1ccc(F)cc1 is 3.000mL / (min g). |
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