chembl_id stringlengths 7 13 | canonical_smiles stringlengths 1 2.03k |
|---|---|
CHEMBL15152 | C/N=C(\NC#N)NCCSCn1nc(-c2ccc(Cl)cc2)ccc1=O |
CHEMBL15239 | CCC(C)NC(=O)c1nc(-c2ccccc2)c2ccccc2c1C |
CHEMBL15240 | CCCCC1Nc2ccc(C(C)(C)OC)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL15241 | CCNCC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)C1 |
CHEMBL3310177 | CCCc1cc(-c2ccc(O)cc2)no1 |
CHEMBL15425 | CC(=O)c1cccc(N/N=C2\CCC(C)n3c2ncc(C(=O)O)c3=O)c1 |
CHEMBL15426 | COc1c(N2CC(C)NC(C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15427 | Cc1cccc2c3ccc4ccccc4c3c(-c3ccccc3)n[n+]12 |
CHEMBL15428 | COc1ccc(Cl)cc1-c1cccn(C(CN2CCC(O)C2)c2ccccc2)c1=O |
CHEMBL3310240 | Cc1nc(NC(=O)c2cccs2)c(C)c(C)c1O |
CHEMBL3310241 | COc1ccc([C@H](C)N[C@H](C)[C@@H](O)c2ccccc2)cc1.Cl |
CHEMBL15364 | CC1(C)C=C(C(=O)NCCCNC(=O)C(C)(C)Oc2ccc(Cl)cc2)C(C)(C)N1 |
CHEMBL15365 | c1ccc2c(c1)ccc1nc3ccccc3nc12 |
CHEMBL15366 | COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)Nc3ccccc3)[N+]([O-])=C(C3CCCCC3)c3ccccc32)C(C)C)cc1 |
CHEMBL15447 | C/N=C(\NC#N)NCCSCCCn1nc(-c2ccccc2)ccc1=O |
CHEMBL15448 | COc1cc(N)c(Cl)cc1C(=O)NCC1CCCN2CCCCC12 |
CHEMBL15470 | CCCCC1N(Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)C(=O)c2ccccc2N1C |
CHEMBL15471 | CCCCCCCCCCS(=O)(=O)NC(CCCCCC)COP(=O)(O)CC |
CHEMBL15472 | NCC1CCCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 |
CHEMBL3310137 | O=C(CCCc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccncc1 |
CHEMBL15243 | CCCC1CCCC2CC(NC(=O)c3cc(Cl)c(N)cc3OC)CCN12 |
CHEMBL15318 | CC(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12 |
CHEMBL15319 | CC(C)N1[C@@H](C)CN(C(=O)N2Cc3c(C(=O)OC(C)(C)C)ncn3-c3ccc(Cl)cc32)C[C@H]1C |
CHEMBL3310179 | COc1c(C)c(C)c2c(c1C)CCC(C)(COCc1cc(-c3ccc(O)cc3)no1)O2 |
CHEMBL15506 | C=CCc1cc(C)ccc1OCC(=O)NCCCNC(=O)C1=CC(C)(C)NC1(C)C |
CHEMBL15507 | CCCc1c(OCCCOc2ccc3c(c2CCC)OC(C(=O)O)CC3)ccc(C(C)=O)c1O |
CHEMBL15508 | C=CCc1cc(C)ccc1OCC(=O)NCCNC(=O)C1=CC(C)(C)NC1(C)C |
CHEMBL15509 | CCCCCCCC/C=C\CCCCCCCC(=O)NCC |
CHEMBL3310243 | CC(C)C[C@H](C)N[C@H](C)[C@@H](O)c1ccccc1.Cl |
CHEMBL15449 | N[C@H](Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1)C(=O)O |
CHEMBL15450 | Oc1cc(-c2ccccc2)nc2c(F)cccc12 |
CHEMBL15451 | CCCCCCCC/C=C\CCCCCCCC(=O)N(C)C |
CHEMBL15452 | CC1(C)C=C(C(=O)NCCCCNCc2cccs2)C(C)(C)N1 |
CHEMBL15526 | C=CCc1ccc(OCC(=O)NCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 |
CHEMBL3310103 | O=C(/C=C/c1ccc(O)c(O)c1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 |
CHEMBL15549 | O=C(O)c1cn(C2CC2)c2c(F)c(N3CCNCC3)c(F)cc2c1=O |
CHEMBL15550 | CC1(C)C=C(C(=O)NCCCNCc2ccccc2OCC(N)=O)C(C)(C)N1 |
CHEMBL15551 | COc1cc(N)c(Cl)cc1C(=O)NC1CCC2CCCCN2CC1 |
CHEMBL15552 | Cc1[nH]cnc1CSCCNc1ncccc1S(=O)(=O)O |
CHEMBL15639 | C/C=C(\c1ccccc1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15320 | CCCCC1Nc2ccc(C(=O)OC)cc2C(=O)N1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL15321 | C=CCC1Cc2c(c3ccccc3c3nc4ccccc4nc23)OC1(C)C |
CHEMBL15069 | CC1CC/C(=N\Nc2ccc(Cl)cc2)c2ncc(C(=O)O)c(=O)n21 |
CHEMBL15070 | CCC(=O)c1ccc2c(c1)sc(=O)n2CCN1CCOCC1 |
CHEMBL3310180 | Cc1c(C)c2c(c(C)c1O)C=CC(C)(COCc1cc(-c3ccc(F)cc3)no1)O2 |
CHEMBL15510 | O=c1c(Nc2ccccc2)cccn1C(CN1CCCC1)c1ccccc1 |
CHEMBL15601 | Cn1c(=O)sc2cc(CCN3CCN(Cc4ccc(Cl)c(Cl)c4)CC3)ccc21 |
CHEMBL15602 | CN(CCOc1ccc(CC(N)=O)cc1)CCc1ccc(NS(C)(=O)=O)cc1 |
CHEMBL15603 | CSCC[C@H](NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)O |
CHEMBL15527 | CCOc1cc(-c2ccccc2)nc2ccccc12 |
CHEMBL15528 | Cc1c(C(=O)NN2CC3CCCC3C2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1 |
CHEMBL15529 | CC1(C)C=C(C(=O)NCC(O)CNC(=O)c2cccs2)C(C)(C)N1 |
CHEMBL15530 | Nc1c(F)c(N2CCNCC2)c(Cl)c2c1c(=O)c(C(=O)O)cn2C1CC1 |
CHEMBL15615 | Cc1cccc(C)c1NC(=O)C(C)NCCCNC(=O)C1=CC(C)(C)NC1(C)C |
CHEMBL15640 | C/C=C/c1ccc(OC(C)C(=O)NCCCNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 |
CHEMBL15641 | Cc1cc2nc3ccc(N(C)C)cc3nc2cc1I |
CHEMBL574 | Cc1ccc(S(N)(=O)=O)cc1 |
CHEMBL15642 | C=CCc1ccc(OCC(=O)NCC(O)CNC(=O)C2=CC(C)(C)NC2(C)C)c(OC)c1 |
CHEMBL15643 | COc1ccc(N(C(=O)CN2C(=O)C(NC(=O)c3cc4ccccc4[nH]3)[N+]([O-])=C(C3CCCCC3)c3ccccc32)C(C)C)cc1 |
CHEMBL566 | O=c1cc[nH]c(=O)[nH]1 |
CHEMBL15389 | CNCC1CCN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3C2CCC2)C1 |
CHEMBL15071 | COc1c(N2CCCC(N)C2)c(F)c(N)c2c(=O)c(C(=O)O)cn(C3CC3)c12 |
CHEMBL15074 | CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)C(C)(C)CCC1OC(=O)CBr |
CHEMBL15153 | c1ccc2c(Nc3ccc(OCCCN4CCCCC4)cc3)ccnc2c1 |
CHEMBL3310181 | Cc1c(C)c2c(c(C)c1O)C=CC(C)(COCc1cc(-c3ccc(O)cc3)no1)O2 |
CHEMBL3310236 | COc1ccc(C(=O)Nc2nc(C)c(O)c(C)c2C)cc1 |
CHEMBL15605 | c1cscn1 |
CHEMBL15345 | NCC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2N)C1 |
CHEMBL15346 | CS(=O)(=O)CCNCCCCOc1ccc2ncnc(Nc3ccc(OCc4ccccc4)cc3)c2c1 |
CHEMBL15347 | NCC1CCCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2Cl)C1 |
CHEMBL3310242 | CC[C@H](N[C@H](C)[C@@H](O)c1ccccc1)c1ccccc1.Cl |
CHEMBL15616 | CCCCCCCC/C=C\CCCCCCCC(=O)N1CCCC1 |
CHEMBL15617 | CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)N(C)OC |
CHEMBL15618 | CCc1nc2ccccc2c(=O)n1CCCNC(=O)C1CC(C)(C)NC1(C)C |
CHEMBL15367 | CCCCCCCCCCCCc1ccccc1C(SCCC(=O)O)SCCC(=O)O |
CHEMBL15390 | CCCOc1ccc(OC)cc1-c1ncc(-c2nn[nH]n2)c(O)n1 |
CHEMBL15391 | NCC1CCN(c2c(F)c(N)c3c(=O)c(C(=O)O)cn(C4CC4)c3c2F)C1 |
CHEMBL15473 | CCC(C)N1CCCc2c(nc3ccccc3c2-c2ccccc2)C1=O |
CHEMBL3310139 | O=C(Cc1ccccc1)Nc1onc(-c2ccc(F)cc2)c1-c1ccncn1 |
CHEMBL15154 | CCCCc1nc2ccc(C(C)OC)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 |
CHEMBL15155 | CC(C)(C)OC(=O)c1ncn2c1CN(C(=O)N1CCN(c3ccccn3)CC1)c1cc(Cl)ccc1-2 |
CHEMBL15156 | CCN1CCCC1CNC(=O)c1cc(N(C)S(C)(=O)=O)c(C)cc1OC |
CHEMBL15244 | Cc1cc([C@H]2C[C@H](CO)CN2C)on1 |
CHEMBL15245 | COC(=O)[C@H]1[C@@H](O)CC[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@@H]21 |
CHEMBL15348 | C=C(c1cccc(Cl)c1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15349 | CCCN(CCC)C(=O)c1c(C)nc2ccccc2c1-c1ccccc1 |
CHEMBL4543420 | NC(=O)c1ccc(CNC(=O)CCc2ccccc2)o1 |
CHEMBL4543421 | CC(=O)Nc1ccc2[nH]c(=O)n(CC3CCCCC3)c(=O)c2c1 |
CHEMBL4543422 | O=S(=O)(Nc1ccncn1)c1cc2c(cc1F)[C@@H](N1CC[C@H](C(F)(F)F)C[C@@H]1c1cccnc1)CCO2 |
CHEMBL4543423 | CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(CCC(C)O)cc21 |
CHEMBL4543424 | CC(OC(=O)Cn1cnc2ccccc2c1=O)C(N)=O |
CHEMBL4543425 | O=C(Nc1ccccn1)C1=C(O)[C@@H]2Oc3c(O)ccc4c3[C@@]23CCN(CC2CC2)[C@H](C4)[C@]3(O)C1 |
CHEMBL15431 | CCC1CN(c2cc3c(cc2F)c(=O)c(C(=O)O)cn3-c2ccc(F)cc2F)CCN1 |
CHEMBL3310298 | Cc1cccc(NNS(=O)(=O)c2ccc(C(=O)NCC(=O)O)cc2)c1 |
CHEMBL15368 | CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)CCc1ccc(O)cc1)C(=O)O |
CHEMBL15369 | C=C(c1cc(Cl)ccc1OCC(O)CNC(C)(C)C)n1cccn1 |
CHEMBL15370 | CC(CSC(CCc1ccccc1[N+](=O)[O-])c1cccc(OCc2ccc3ccc(Cl)cc3n2)c1)C(=O)[O-].[Na+] |
CHEMBL15453 | C=C(c1c(Cl)cc(Cl)cc1OCC(O)CNC(C)C)n1ccnc1 |
CHEMBL15474 | COc1cc(N)c(Cl)cc1C(=O)NC1CCN2C(C)CCC2C1 |
CHEMBL15475 | CC(=O)N[C@H](Cc1cc(I)c(OCCc2ccc(O)cc2)c(I)c1)C(=O)O |
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