target_id stringclasses 61
values | random_state int64 3 42 | chem_comp_id stringlengths 1 13 | smiles stringlengths 2 765 |
|---|---|---|---|
aa2ar | 10 | CHEMBL387440 | CCCn1c(=O)c2nc([C@H]3CC[C@H](C(=O)NCCN(C)C)CC3)[nH]c2n(CCC)c1=O |
aa2ar | 10 | CHEMBL1170367 | CCN(C(C)=O)c1ccc(OC)c2nc(NC(=O)c3ccnn3C)sc12 |
aa2ar | 10 | CHEMBL485745 | Fc1ccc(-c2nn3ccccc3c2-c2ccncc2)cc1 |
aa2ar | 10 | CHEMBL382665 | Cn1cc2c(nc(NC(=O)Nc3ccco3)n3nc(-c4ccco4)nc23)n1 |
aa2ar | 10 | CHEMBL442670 | Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]nnc4c3)c2n1 |
aa2ar | 10 | CHEMBL339522 | OC[C@H]1O[C@@H](n2cnc3c(NCCc4cccc(Cl)c4)nc(NC4CCCC4)nc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | 7KD | CNC(=O)c1ccc(cc1)Nc2ncc(c(n2)NCc3c(nccn3)N(C)S(=O)(=O)C)C(F)(F)F |
aa2ar | 10 | CHEMBL1088235 | Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CNCc3ccccn3)ccc1C2=O |
aa2ar | 10 | CHEMBL5182250 | Nc1nc(Nc2ccco2)nc2sc(Cc3cccnc3)nc12 |
aa2ar | 10 | CHEMBL4284595 | Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1 |
aa2ar | 10 | CHEMBL5619003 | CNc1nc(C#Cc2ccccc2)nc2c1ncn2-c1cccc(C(N)=O)c1 |
aa2ar | 10 | CHEMBL1800357 | Nc1nc(-c2ccccc2O)nc(N2Cc3ccc(F)cc3C2)n1 |
aa2ar | 10 | CHEMBL1080497 | O=c1[nH][nH]c2nc(-c3ccco3)c(-c3ccncn3)cc12 |
aa2ar | 10 | CHEMBL5749831 | Nc1nnc(-c2ccc3cc[nH]c3c2)c(-c2ccccc2)n1 |
aa2ar | 10 | CHEMBL597559 | CCn1c(=O)c2c(nc(Cc3ccco3)n2C)n(Cc2cccs2)c1=O |
aa2ar | 10 | CHEMBL194036 | Nc1nc(-c2cccnc2)cn2nc(-c3ccco3)nc12 |
aa2ar | 10 | CHEMBL3401304 | CCN(CC)CCCCCC(=O)Nc1ccc(C(=O)Nc2nccs2)cc1 |
aa2ar | 10 | CHEMBL4779033 | O=C(Nc1nc(-c2ccccc2)c(-c2ccccn2)s1)c1ccccc1 |
aa2ar | 10 | CHEMBL1095822 | Nc1nc(-c2ccccc2)c2c(n1)-c1cc(N3CCOCC3)ccc1C2=O |
aa2ar | 10 | CHEMBL5870124 | C[C@H](Nc1nc(C(=O)NCc2ccccc2)c2sccc2n1)c1cccnc1 |
aa2ar | 10 | CHEMBL3100162 | Cc1cc(C)n(-c2nc(Nc3nccs3)cc(N3CCc4ccccc4C3)n2)n1 |
aa2ar | 10 | CHEMBL1221455 | Cc1noc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)n1 |
aa2ar | 10 | CHEMBL1222246 | Cc1nc(-c2sc(NC(=O)c3ccco3)nc2-c2ccccc2)no1 |
aa2ar | 10 | CHEMBL3764081 | Nc1nc(C(=O)NCc2cncc3ccccc23)c2cccc(F)c2n1 |
aa2ar | 10 | CHEMBL4071067 | Nc1nc(-c2ccco2)cn2cc(-c3ccco3)nc12 |
aa2ar | 10 | CHEMBL5417712 | Cc1ccc(Cn2ccc(-c3cc(-c4cccc(C#N)c4C)nc(N)n3)cc2=O)cc1 |
aa2ar | 10 | CHEMBL564142 | Nc1nc(C(=O)NCc2ccncc2)cc(-c2ccco2)n1 |
aa2ar | 10 | CHEMBL189192 | Cn1nc(C(F)(F)F)c(CN2CCN(c3nc(N)n4nc(-c5ccco5)nc4n3)CC2)c1Cl |
aa2ar | 10 | CHEMBL368619 | Cc1noc(C)c1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1 |
aa2ar | 10 | CHEMBL4285978 | O=C(CCN1CCOCC1)Nc1cc(-c2ccco2)c2oc(-c3ccco3)nc2c1 |
aa2ar | 10 | CHEMBL1501213 | N#CCSc1nc2cc(C(=O)N3CCC(C(N)=O)CC3)ccc2c2nc3ccccc3n12 |
aa2ar | 10 | CHEMBL2391844 | CN(C)c1nc(N)nc(-c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)n1 |
aa2ar | 10 | CHEMBL4291801 | Nc1cc(-c2ccccn2)c2oc(-c3ccco3)nc2c1 |
aa2ar | 10 | CHEMBL3740141 | CCCn1c(-c2ccco2)nc2c(N)nc(NCCc3ccccc3)nc21 |
aa2ar | 10 | CHEMBL1927440 | Nc1nc(N2CCN(C(=O)c3ccccc3)CC2)nc2nc(-c3ccco3)nn12 |
aa2ar | 10 | CHEMBL3941632 | COc1cccc2c(C(=O)NCc3cccc(C)n3)nc(N)nc12 |
aa2ar | 10 | CHEMBL275149 | CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(Cc4ccccc4)Cc4ccccc4)cc3)[nH]c2n(CCC)c1=O |
aa2ar | 10 | CHEMBL261085 | N#Cc1c(-c2ccccc2)nc(NC(=O)C2CC2)nc1-c1ccccc1 |
aa2ar | 10 | CHEMBL186885 | Nc1nc(N2CCN(Cc3csnn3)CC2)nc2nc(-c3ccco3)nn12 |
aa2ar | 10 | CHEMBL2391832 | O=C(Nc1nc(-c2ccccc2)c(C(=O)c2cccnc2)s1)c1ccco1 |
aa2ar | 10 | CHEMBL4582207 | Cn1c(=O)c2c(nc3n2CCN(CCCc2ccc(Cl)cc2)C3)n(C)c1=O |
aa2ar | 10 | CHEMBL479784 | Nc1nc2c(cnn2CCc2ccc3nc(N4CCOCC4)ccc3c2)c2nc(-c3ccco3)nn12 |
aa2ar | 10 | CHEMBL259319 | N#Cc1c(-c2ccccc2)nc(NC(=O)C2CCCC2)nc1-c1ccc2c(c1)OCO2 |
aa2ar | 10 | CHEMBL562427 | CCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)Nc4ccc(O)cc4)cc3)nc2n(CCCOC)c1=O |
aa2ar | 10 | CHEMBL3314900 | CCOC(=O)c1cnc(NCc2ccc(C(F)(F)F)cc2)n2nc(-c3ccco3)nc12 |
aa2ar | 10 | CHEMBL476311 | N#Cc1c(-c2cccs2)cc(-c2ccco2)nc1N |
aa2ar | 10 | CHEMBL4438487 | CC(/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Cc1ccc(C(C)C)cc1 |
aa2ar | 10 | CHEMBL4645823 | Nc1nc(-c2ccc(NC(=O)CCN3CCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12 |
aa2ar | 10 | CHEMBL194383 | Nc1nc(-c2ccco2)c2ncn(CCc3ccccc3)c2n1 |
aa2ar | 10 | CHEMBL364988 | CSc1sccc1CN1CCN(c2nc(N)n3nc(-c4ccco4)nc3n2)CC1 |
aa2ar | 10 | CHEMBL4876056 | Cc1cc(-c2c(-c3ccc(F)cc3)nc(N)n3nc(CN4CCCCC4)nc23)c[nH]c1=O |
aa2ar | 10 | CHEMBL4521162 | COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccnc3)c2C#N)c1 |
aa2ar | 10 | CHEMBL4280776 | CCCCn1c(=O)c2c(nc3n2CCCN3CCc2ccc(OCC(=O)NCCN3CCOCC3)cc2)n(CCCC)c1=O |
aa2ar | 10 | DU1 | CCCN1C(=O)c2c(nc([nH]2)C3CCCCC3)N(C1=O)CCCNC(=O)c4ccc(cc4)S(=O)(=O)F |
aa2ar | 10 | CHEMBL342229 | C#CCn1c(=O)c2c(nc(/C=C/c3ccc4c(c3)OCO4)n2C)n(C)c1=O |
aa2ar | 10 | CHEMBL553587 | CN1CCN(c2c3c(nc(N)n4nc(-c5ccco5)nc34)nn2C)CC1.Cl.Cl |
aa2ar | 10 | CHEMBL5921476 | Cn1cc(-c2c(-n3cccn3)nc(N)n3nc(Cc4ncccc4F)nc23)ccc1=O |
aa2ar | 10 | CHEMBL5542375 | Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3c[nH]c4ccc(OC5CCCC5)cc34)nn2)nc(N)n1 |
aa2ar | 10 | CHEMBL4083317 | CCCn1c(=O)c2[nH]c(-c3cnn(CC4CC(=O)N(c5ccc(C(F)(F)F)cc5)C4)c3)nc2n(CCC)c1=O |
aa2ar | 10 | CHEMBL5787523 | C[C@](C(=O)NC1CCC(O)CC1)(c1ccccc1)n1ncc2c1nc(N)n1nc(-c3ccco3)nc21 |
aa2ar | 10 | CHEMBL202690 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NC(=O)Nc4cc(C)on4)ncnc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CHEMBL2377102 | Nc1nc(-c2ccncc2)nc2sc(Cc3ccccc3)cc12 |
aa2ar | 10 | CHEMBL2313274 | Cn1c(=O)c2c(cc(/C=C/c3cccc(N)n3)n2C)n(C)c1=O |
aa2ar | 10 | CHEMBL1800358 | CN1CCN(C(=O)c2cccc(-c3nc(N)nc(-c4ccccc4O)n3)c2)CC1 |
aa2ar | 10 | CHEMBL4522981 | CCn1c(=O)c2c(C)c(C(=O)N3CCC(O)CC3)sc2n(CCC(F)(F)F)c1=O |
aa2ar | 10 | CHEMBL373827 | CSc1nc(N)nc(-c2cccc(-c3ccc4[nH]ccc4c3)c2)n1 |
aa2ar | 10 | CHEMBL3960148 | COc1cccc2c(C(=O)NCc3cccc(C4CCC4)n3)nc(N)nc12 |
aa2ar | 10 | CHEMBL4740961 | Cn1cc2c(nc(NC(=O)Nc3ccc(CC(=O)OCCCOCCOCCOCCCNC(=S)Nc4ccc(-c5c6ccc(=O)cc-6oc6cc(O)ccc56)c(C(=O)O)c4)cc3)n3nc(-c4ccco4)nc23)n1 |
aa2ar | 10 | CHEMBL462501 | Nc1nc(-c2ccco2)c2nnn(Cc3ccccn3)c2n1 |
aa2ar | 10 | CHEMBL1256672 | Nc1nc(Nc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O |
aa2ar | 10 | 2RF | c1cc(cc(c1)Cl)C2=C(C(=O)NC2=O)Nc3ccc(c(c3)Cl)O |
aa2ar | 10 | CHEMBL4862010 | Nc1nc(-c2ccccc2)c(-c2ccnnc2)c2nc(Cc3ncccc3F)nn12 |
aa2ar | 10 | CHEMBL2042301 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(NCCc4ccc(NC(=O)c5cc(C(C)(C)C)cc(C(C)(C)C)c5)cc4)nc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CHEMBL3754574 | Nc1nc(-c2ccccc2)cc(-c2cccc(OC(=O)N(c3ccccc3)c3ccccc3)c2)n1 |
aa2ar | 10 | CHEMBL176244 | COCCOc1ccc(N2CCN(Cc3cccc(-c4cc5nc(-c6ccco6)nn5c(N)n4)c3)CC2)c(F)c1 |
aa2ar | 10 | CHEMBL2181158 | Cn1cc2c(nc(NC3CC3)n3nc(-c4ccco4)nc23)n1 |
aa2ar | 10 | CHEMBL512812 | Nc1nc(-c2ccco2)c2nnn(Cc3ccc4[nH]ncc4c3)c2n1 |
aa2ar | 10 | CHEMBL592541 | CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CHEMBL438071 | COCCCn1c(=O)n(C)c(=O)c2[nH]c(-c3ccc(OCC(=O)NC4CCCC4)cc3)cc21 |
aa2ar | 10 | CHEMBL363458 | OC[C@H]1OC(n2cnc3c(NCc4cccc(I)c4)nc(-n4cc(-c5nccc6ccccc56)cn4)nc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CHEMBL5090384 | N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccc2c(c1)OCO2 |
aa2ar | 10 | CHEMBL4085418 | CCNC(=O)[C@H]1O[C@@H](n2cnc3c(NCCCCCCNC(=O)c4ccc(-c5sc(N)c(C(=O)c6ccccc6)c5-c5cccc(C(F)(F)F)c5)cc4)ncnc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CHEMBL156863 | CCCn1c(=O)c2nc(-c3ccc(O)cc3O)[nH]c2n(CCC)c1=O |
aa2ar | 10 | CHEMBL1087189 | Nc1nc(-c2ccccc2)c2c(n1)-c1cc(CN3CCCC3)ccc1C2=O |
aa2ar | 10 | CHEMBL5837511 | Nc1nc2c3c(ccc2c2nc(Cn4nc(C(F)(F)F)cc4C(F)(F)F)nn12)OC(F)(F)O3 |
aa2ar | 10 | CHEMBL4640132 | Nc1nc(-c2ccc(OCCN3CCCCC3)cc2)cn2c(=O)n(-c3ccccc3)nc12 |
aa2ar | 10 | CHEMBL2377238 | Cc1ccc(-c2nc(N)c3cc(-c4ccccc4)sc3n2)o1 |
aa2ar | 10 | CHEMBL203506 | Cc1ccc(NC(=O)Nc2nc3nn(C)cc3c3nc(-c4ccco4)nn23)s1 |
aa2ar | 10 | CHEMBL132960 | OC[C@H]1O[C@@H](n2cnc3c(NCc4cccc5ccccc45)ncnc32)[C@H](O)[C@@H]1O |
aa2ar | 10 | CHEMBL1271326 | COCCCn1c(NC(=O)c2cccc(C#N)c2)nc2cc(C(=O)N3CCOCC3)cnc21 |
aa2ar | 10 | CHEMBL3133068 | Cc1csc(-c2coc3cc(OCC4CC4)cc(C)c3c2=O)n1 |
aa2ar | 10 | CHEMBL5873384 | C[C@H](Nc1nc(C(=O)N2CC(NC(=O)c3ccc(-c4ccccc4)cc3)C2)c2sccc2n1)c1cncc(F)c1 |
aa2ar | 10 | CHEMBL540156 | Nc1nc(NC(=O)c2ccncc2)c([N+](=O)[O-])c(-c2ccco2)n1 |
aa2ar | 10 | CHEMBL1171379 | COc1cc(OCc2nc(-c3ccc(Br)cc3)no2)ccc1-c1cc2c([nH]1)c(=O)n(C)c(=O)n2C |
aa2ar | 10 | CHEMBL491321 | COc1cccc(-n2c(=O)n(Cc3c(F)cccc3F)c3cnc(NC(C)C)nc32)c1 |
aa2ar | 10 | CHEMBL3754124 | Fc1ccc(CNc2nc(NC3CCCCC3)nc3nc(-c4ccco4)nn23)cc1 |
aa2ar | 10 | CHEMBL5570759 | Cc1c(C#N)cccc1-c1cc(-c2cn(Cc3csc4ccccc34)nn2)nc(N)n1 |
aa2ar | 10 | CHEMBL4797036 | Nc1nc(-c2ccc(NC(=O)c3ccc(S(N)(=O)=O)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12 |
aa2ar | 10 | CHEMBL5192200 | CC1=C(C)C2C(=O)NC(NC(=O)c3ccccc3)=NC2S1 |
aa2ar | 10 | CHEMBL146658 | Nc1nc2nn(CCc3cccc4ccccc34)cc2c2nc(-c3ccco3)nn12 |
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