ID large_stringlengths 7 13 | SMILES large_stringlengths 5 545 | smiles stringlengths 5 288 | selfies stringlengths 15 1.09k | safe stringlengths 5 315 |
|---|---|---|---|---|
CHEMBL5746353 | CC(C)n1nc(-c2c(F)cc(O)c3c2C(C)(C)CN3c2ccccc2NC(=O)Nc2csc(C(F)(F)F)n2)cc1C(F)(F)F | CC(C)n1nc(-c2c(F)cc(O)c3c2C(C)(C)CN3c2ccccc2NC(=O)Nc2csc(C(F)(F)F)n2)cc1C(F)(F)F | [C][C][Branch1][C][C][N][N][=C][Branch2][Branch1][=Branch2][C][=C][Branch1][C][F][C][=C][Branch1][C][O][C][=C][Ring1][Branch2][C][Branch1][C][C][Branch1][C][C][C][N][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][S][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][R... | c1%12c(F)cc(O)c2c1C(C)(C)CN27.n19nc%12cc1%11.c17ccccc18.c16csc%10n1.C%10(F)(F)F.C%11(F)(F)F.CC9C.C45=O.N48.N56 |
CHEMBL3717327 | COc1cc(OCc2csc(N(C)CCC#N)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 | COc1cc(OCc2csc(N(C)CCC#N)n2)c2cc(-c3cn4nc(C)ccc4n3)oc2c1 | [C][O][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=C][S][C][Branch1][=Branch2][N][Branch1][C][C][C][C][C][#N][=N][Ring1][O][=C][C][=C][Branch1][P][C][=C][N][N][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][O][C][Ring1][#C][=C][Ring2][Ring1][S] | c16cc7c2cc%11oc2c1.c1%11cn2nc(C)ccc2n1.c1%10csc9n1.C8CC#N.N89C.CO6.O57.C5%10 |
CHEMBL4112596 | C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 | C=CC(=O)Nc1ccccc1[C@H]1CCNc2c(C(N)=O)c(-c3ccc(Oc4ccccc4)cc3)nn21 | [C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][N][Ring2][Ring1][Branch1][Ring2][Ring1][=Branch2] | c18ccccc1C1CCNc2c9c%10nn21.c1%10ccc6cc1.c17ccccc1.C=CC5=O.C9(N)=O.N58.O67 |
CHEMBL3769860 | CCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CC)c5c(-c5ccccc5)n4)CC3)nc(-c3ccccc3)c21 | CCn1c2ccccc2c2cc(CN3CCN(Cc4cc5c6ccccc6n(CC)c5c(-c5ccccc5)n4)CC3)nc(-c3ccccc3)c21 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch2][Ring2][P][C][N][C][C][N][Branch2][Ring2][Ring2][C][C][=C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Ring1][C][C][C][=Ring1][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][N][=N][C... | n19c2ccccc2c2cc%11nc%14c21.c1%12cc2c3ccccc3n%10c2c%13n1.N17CCN8CC1.c1%13ccccc1.c1%14ccccc1.CC9.C7%11.C8%12.C%10C |
CHEMBL2133098 | C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1 | C[C@@H]1CCCCO[C@H](CN(C)Cc2ccccc2)[C@@H](C)CN([C@H](C)CO)C(=O)c2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O1 | [C][C@@H1][C][C][C][C][O][C@H1][Branch1][#C][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][C][N][Branch1][#Branch1][C@H1][Branch1][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch... | CC1CCCCOC%12C(C)CN%11C(=O)c2cc9ccc2O1.c1%10ccc5cc1.c1%13ccccc1.C%11(C)CO.C5(F)(F)F.N78C.C46=O.C7%12.C8%13.N49.N6%10 |
CHEMBL3739734 | COc1cccc(/C=C/n2cc(/C=C/c3ccc(O)cc3)nn2)c1 | COc1cccc(/C=C/n2cc(/C=C/c3ccc(O)cc3)nn2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][/C][=C][/N][C][=C][Branch1][=C][/C][=C][/C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][N][=N][Ring1][=C][=C][Ring2][Ring1][=Branch1] | c14cccc(C=Cn2cc(C=5)nn2)c1.C=5c1ccc(O)cc1.CO4 |
CHEMBL2057694 | Cn1c2nc3ccccc3c-2c(Cl)c2cc(Br)ccc21 | Cn1c2nc3ccccc3c-2c(Cl)c2cc(Br)ccc21 | [C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring1] | Cn1c2nc3ccccc3c-2c(Cl)c2cc(Br)ccc21 |
CHEMBL290666 | O=C(Nc1cccnc1)N1CCc2cc(OCC3CC3)c(C(F)(F)F)cc21 | O=C(Nc1cccnc1)N1CCc2cc(OCC3CC3)c(C(F)(F)F)cc21 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][=C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#C][Ring2][Ring1][C] | N15CCc2cc7c%10cc21.c18cccnc1.C%10(F)(F)F.O=C45.C19CC1.N48.O67.C69 |
CHEMBL212081 | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@@H](N)CS)[C@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | [C][C][Branch1][C][C][C@H1][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@@H1][Branch1][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][S][C@H1][Branch1][C][C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][#Branch2][C][C][C][N]... | C9(CCCN=C(N)N)C(=O)O.CC(C)C6C5=O.C3(=O)C8C(C)O.C2(=O)C7C%10.c1%10ccccc1.C4(=O)C(N)CS.N26.N37.N48.N59 |
CHEMBL1561914 | CN(C)CCNc1ncnc2ccccc12.Cl | CN(C)CCNc1ncnc2ccccc12 | [C][N][Branch1][C][C][C][C][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15ncnc2ccccc12.CN3C.C3C4.N45 |
CHEMBL1213839 | COc1cccc(-c2csc(N/N=C3\CCCC(C)C3)n2)c1 | COc1cccc(-c2csc(N/N=C3\CCCC(C)C3)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][S][C][Branch1][=C][N][/N][=C][\C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][=C][=C][Ring2][Ring1][Ring2] | c15csc(NN=C2CCCC(C)C2)n1.c14cccc5c1.CO4 |
CHEMBL5916822 | F[C@H]1CCN(c2nccc3cc(Nc4n[nH]c5nccnc45)ccc23)C1 | F[C@H]1CCN(c2nccc3cc(Nc4n[nH]c5nccnc45)ccc23)C1 | [F][C@H1][C][C][N][Branch2][Ring1][S][C][=N][C][=C][C][=C][C][Branch1][#C][N][C][=N][NH1][C][=N][C][=C][N][=C][Ring1][=Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][Ring1][S][C][Ring2][Ring1][=Branch2] | c16nccc2cc8ccc12.c17n[nH]c2nccnc12.FC1CCN6C1.N78 |
CHEMBL5889536 | Cn1cc(-c2cc(-c3ccc(N4CCN(C(=O)[C@H]5CC[C@@H](O)C5)CC4)nc3)c3c(C#N)cnn3c2)cn1 | Cn1cc(-c2cc(-c3ccc(N4CCN(C(=O)[C@H]5CC[C@@H](O)C5)CC4)nc3)c3c(C#N)cnn3c2)cn1 | [C][N][C][=C][Branch2][Branch1][#Branch2][C][C][=C][Branch2][Ring2][Branch1][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C@H1][C][C][C@@H1][Branch1][C][O][C][Ring1][=Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Ring2][C][=C][Branch1][Ring1][C][#N][C][=N][N][Ring1][#Branch1][C]... | c19cc%10c2c(C#N)cnn2c1.c1%10ccc7nc1.N17CCN6CC1.Cn1cc9cn1.C18CCC(O)C1.C68=O |
CHEMBL5876438 | CC(C)(C)OC(=O)N1CCC(n2ncc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)CC1 | CC(C)(C)OC(=O)N1CCC(n2ncc3c(Cl)c(C(=O)Nc4ccc(Cl)cc4)cnc32)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring2][Ring2][N][N][=C][C][=C][Branch1][C][Cl][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][N][=C][Ring1][P][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch2] | n1%11ncc2c(Cl)c%10cnc21.N16CCC%11CC1.c19ccc(Cl)cc1.CC8(C)C.C56=O.C7%10=O.O58.N79 |
CHEMBL3974853 | Cc1nnc2c(NC(C)C)cc(-c3cn(C)nc3Oc3ccccc3)nn12 | Cc1nnc2c(NC(C)C)cc(-c3cn(C)nc3Oc3ccccc3)nn12 | [C][C][=N][N][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][C][=C][C][Branch2][Ring1][Ring2][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][#Branch2][Ring2][Ring1][#Branch1] | Cc1nnc2c7cc8nn12.c18cn(C)nc14.c15ccccc1.C6(C)C.N67.O45 |
CHEMBL3605818 | C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O | C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@@H](O)[C@H](O)[C@@H](O)C[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O | [C][C@@H1][C@H1][Branch1][C][O][C@@H1][Branch1][C][C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C][=C][/C@H1][Branch2][Ring1][Ring2][O][C@@H1][O][C@H1][Branch1][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][N][C@@H1][Ring1][=Branch2][O][C][C@@H1][O][C@][Branch1][C][O][Branch2][Ring2][Branch2][C][C@@H1][Branch1][... | CC1C(C)OC(=O)CC(O)CC(O)CC(O)C(O)C(O)CC(O)CC2(O)CC(O)C5C(CC4C=CC=CC=CC=CC=CC=CC=CC(C)C1O)O2.C13OC(C)C(O)C(N)C1O.C5(=O)O.O34 |
CHEMBL4792420 | CC(C)Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccc(F)cc1 | CC(C)Cc1nc(-c2ccsc2)sc1C(=O)NCc1ccc(F)cc1 | [C][C][Branch1][C][C][C][C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16nc8sc15.c17ccc(F)cc1.c18ccsc1.CC(C)C6.C35=O.N34.C47 |
CHEMBL6062184 | CN(C)C/C=C/C(=O)N1CC[C@@H](c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c23)C1 | CN(C)C/C=C/C(=O)N1CC[C@@H](c2cn(-c3ccc(Oc4ccccc4)cc3)c3c(N)n[nH]c(=O)c23)C1 | [C][N][Branch1][C][C][C][/C][=C][/C][=Branch1][C][=O][N][C][C][C@@H1][Branch2][Ring2][O][C][=C][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][Branch1][C][N][=N][NH1][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][=Ring1][Branch2][C][Ring2][Rin... | c1%11cn%10c2c(N)n[nH]c(=O)c12.c1%10ccc6cc1.N15CCC%11C1.c17ccccc1.C=9C5=O.CN8C.C8C=9.O67 |
CHEMBL4938145 | O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1cccc2c(Br)cccc12 | O=C(Nc1ccc2oc(-c3cccc4ccccc34)nc2c1)c1cccc2c(Br)cccc12 | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][O][C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][=C][Ring1][O][Ring1][#Branch1] | c17cccc2c(Br)cccc12.c16ccc2oc8nc2c1.c18cccc2ccccc12.O=C57.N56 |
CHEMBL562339 | COc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1F | COc1cc(S(=O)(=O)n2c(C)c(CC(=O)O)c3cccnc32)ccc1F | [C][O][C][=C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][=C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][=C][=C][C][=C][Ring2][Ring1][#Branch1][F] | c14cc(S(=O)(=O)n2c(C)c5c3cccnc32)ccc1F.C5C(=O)O.CO4 |
CHEMBL3526432 | CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)SCC(NC(C)=O)C(=O)O | CCCCCC(CC(=O)CCc1ccc(O)c(OC)c1)SCC(NC(C)=O)C(=O)O | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][O][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][S][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=Branch1][C][=O][O] | CCCCCC5CC(=O)CC7.c17ccc(O)c3c1.C6C4C(=O)O.C2(C)=O.O3C.S56.N24 |
CHEMBL1503817 | COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1c(C)noc1C | COc1ccc(S(=O)(=O)N2CCCCCC2)cc1C(=O)OCc1c(C)noc1C | [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S][C][=Branch1][C][=O][O][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c15ccc(S6(=O)=O)cc17.N16CCCCCC1.c18c(C)noc1C.C37=O.CO5.O34.C48 |
CHEMBL3809811 | Cc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1 | Cc1ccc(CNC2CCN(C(=O)[C@@H](NC(=O)[C@H](CC3CCCC3)CN(O)C=O)C(C)(C)C)CC2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][=Branch1][C][N][C][C][C][N][Branch2][Ring2][Branch2][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][N][Branch1][C][O][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring2][Ring1][N][C][=C][Rin... | C5(=O)C(C9)CN(O)C=O.C4(=O)C7C(C)(C)C.Cc1ccc%10cc1.C18CCN4CC1.C19CCCC1.C6%10.N68.N57 |
CHEMBL5856288 | CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1c[nH]nn1)C3 | CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@H]1CCc2cccc3c2N(C1=O)[C@H](C(=O)NCc1c[nH]nn1)C3 | [C][C][C@H1][Branch1][C][C][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][Branch1][C][Ring1][O][=O][C@H1][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][NH1][N][=N][Ring1][Branch1][C][Ring1][S] | C19CCc2cccc3c2N(C1=O)C%10C3.CCC(C)C7C5=O.c1%11ccccc1.c1%12c[nH]nn1.C4%11=O.C6%10=O.N47.N59.N68.C8%12 |
CHEMBL1222346 | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOP(=O)(O)OC[C@H]3O[C@@H](n4cnc(C(N)=O)n4)[C@H](O)[C@@H]3O)S(C)(=O)=O)c(C3CC3)cc12 | CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCOP(=O)(O)OC[C@H]3O[C@@H](n4cnc(C(N)=O)n4)[C@H](O)[C@@H]3O)S(C)(=O)=O)c(C3CC3)cc12 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][Branch2][Branch1][Ring2][N][Branch2][Ring2][Branch2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][#C][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][Ring1][Branch2][C@... | c1%15c7oc2cc%13c8cc12.C1%16OC6C(O)C1O.c17ccc(F)cc1.O9P(=O)(O)O%10.n16cnc%14n1.S%12(C)(=O)=O.C5%15=O.N%11%12%13.C%11C9.C%14(N)=O.C18CC1.CN5.C%10%16 |
CHEMBL1365088 | O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)N1CCN(C(=O)c2ccco2)CC1 | O=C(CSc1nn(-c2ccc(Cl)cc2)c(=S)s1)N1CCN(C(=O)c2ccco2)CC1 | [O][=C][Branch2][Ring1][#Branch2][C][S][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=S][S][Ring1][=N][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | c18nn7c(=S)s1.c17ccc(Cl)cc1.N13CCN4CC1.c16ccco1.O=C3C5.C46=O.S58 |
CHEMBL596128 | COc1c(C#N)c2c3ccccc3[nH]c2c2[nH]c3ccccc3c12 | COc1c(C#N)c2c3ccccc3[nH]c2c2[nH]c3ccccc3c12 | [C][O][C][C][Branch1][Ring1][C][#N][=C][C][C][=C][C][=C][C][=Ring1][=Branch1][NH1][C][Ring1][=Branch2][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][=Branch1][Ring1][=Branch2] | c14c(C#N)c2c3ccccc3[nH]c2c2[nH]c3ccccc3c12.CO4 |
CHEMBL1440325 | Cc1cc(C)c2[nH]c(O)c(N=Nc3ccc(C(=O)O)cc3)c2c1 | Cc1cc(C)c2[nH]c(O)c(N=Nc3ccc(C(=O)O)cc3)c2c1 | [C][C][=C][C][Branch1][C][C][=C][NH1][C][Branch1][C][O][=C][Branch2][Ring1][C][N][=N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][Ring1][P][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c2[nH]c(O)c(N=Nc3ccc4cc3)c2c1.C4(=O)O |
CHEMBL3759689 | CCCCCCNC(=O)c1oc2nc(C(F)(F)F)ccc2c1N | CCCCCCNC(=O)c1oc2nc(C(F)(F)F)ccc2c1N | [C][C][C][C][C][C][N][C][=Branch1][C][=O][C][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Ring1][=N][N] | c15oc2nc6ccc2c1N.CCCCCC4.C6(F)(F)F.C35=O.N34 |
CHEMBL376821 | O=C(Nc1ccccn1)c1ccc2[nH]c(-c3ccc(NC(=O)C45C[C@@H]6C[C@H](C4)[C@@H](O)[C@@H](C6)C5)cc3)nc2c1 | O=C(Nc1ccccn1)c1ccc2[nH]c(-c3ccc(NC(=O)C45C[C@@H]6C[C@H](C4)[C@@H](O)[C@@H](C6)C5)cc3)nc2c1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][NH1][C][Branch2][Ring2][=Branch2][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C@@H1][C][C@H1][Branch1][Ring2][C][Ring1][=Branch1][C@@H1][Branch1][C][O][C@@H1][Branch1][Ring2][C][Ring1][Branch2][C][Ring1][O][C][=C][Ring2... | C12%11CC3CC(C1)C(O)C(C3)C2.c1%12ccc2[nH]c%13nc2c1.c1%13ccc%10cc1.c19ccccn1.O=C7%12.C8%11=O.N79.N8%10 |
CHEMBL1822746 | CO[C@H]1O[C@H](CO)CN(O)C[C@H]1O | CO[C@H]1O[C@H](CO)CN(O)C[C@H]1O | [C][O][C@H1][O][C@H1][Branch1][Ring1][C][O][C][N][Branch1][C][O][C][C@H1][Ring1][#Branch2][O] | C12OC3CN(O)CC1O.CO2.C3O |
CHEMBL3447845 | Cn1cc(CN2CCCC(n3c(=O)oc4ccccc43)C2)cn1 | Cn1cc(CN2CCCC(n3c(=O)oc4ccccc43)C2)cn1 | [C][N][C][=C][Branch2][Ring1][N][C][N][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Ring1][S][C][=N][Ring2][Ring1][=Branch1] | n17c(=O)oc2ccccc21.N15CCCC7C1.Cn1cc6cn1.C56 |
CHEMBL5517856 | CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]32)C1 | CC(C)[C@H](N)C(=O)N[C@@H](C)C(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C(O)=CC[C@@H]32)C1 | [C][C][Branch1][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][O][C@H1][C][C][C@@][Branch1][C][C][C][=Branch2][Ring1][Branch2][=C][C][C@@H1][C@@H1][Ring1][#Branch1][C][C][C@][Branch1][C][C][C][Branch1][C][O][=C][C][C@@H1][Ring1][O][Ring1][#Branch1][C][Ring2][Ring1][Ring2] | C17CCC2(C)C(=CCC3C4CC=C(O)C4(C)CCC32)C1.CC(C)C(N)C6=O.C8(C)C5=O.N68.O57 |
CHEMBL563851 | Nc1ccccc1-c1nnc(C(=O)NCCN2CCNC2=O)o1 | Nc1ccccc1-c1nnc(C(=O)NCCN2CCNC2=O)o1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][C][N][C][Ring1][Branch1][=O][O][Ring1][S] | Nc1ccccc17.c17nnc5o1.N16CCNC1=O.C35=O.C4C6.N34 |
CHEMBL5859624 | CCc1cnc(-c2noc(-c3cc(C(C)C)c(O)cc3O)c2-c2ccc3c(c2)CCN(CCO)C3)[nH]1 | CCc1cnc(-c2noc(-c3cc(C(C)C)c(O)cc3O)c2-c2ccc3c(c2)CCN(CCO)C3)[nH]1 | [C][C][C][=C][N][=C][Branch2][Branch1][Ring1][C][=N][O][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch2][O][=C][Ring1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Branch1][Ring2][C][C][O][C][Ring1][#Branch2][NH1][Ring2][Ring2][... | c19ccc2c(c1)CCN4C2.c18cc6c(O)cc1O.c17noc8c19.c15cnc7[nH]1.C6(C)C.C4CO.CC5 |
CHEMBL3466428 | CCN1CCc2c(cccc2NC(=O)N(C)C2CCSC2)C1 | CCN1CCc2c(cccc2NC(=O)N(C)C2CCSC2)C1 | [C][C][N][C][C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][S][C][Ring1][Branch1][C][Ring2][Ring1][Ring2] | N15CCc2c6cccc2C1.C17CCSC1.C34=O.N47C.CC5.N36 |
CHEMBL4278161 | CCOc1cc(CN2CCC(C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc(OCC)c1-c1ccc(F)cc1 | CCOc1cc(CN2CCC(C3CCN(S(=O)(=O)c4ccccc4)CC3)CC2)cc(OCC)c1-c1ccc(F)cc1 | [C][C][O][C][=C][C][Branch2][Ring2][#Branch1][C][N][C][C][C][Branch2][Ring1][#Branch2][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C][C][C][Ring2][Ring1][Branch1][=C][C][Branch1][Ring2][O][C][C][=C][Ring2][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C... | N19CCC(C2CCN%10CC2)CC1.c17cc%11cc8c1%12.S%10(=O)(=O)c1ccccc1.c1%12ccc(F)cc1.CC5.O57.C9%11.O68.C6C |
CHEMBL3456068 | O=C(c1ccc(CN2CC(n3cccn3)C2)cc1)N1CCCC1 | O=C(c1ccc(CN2CC(n3cccn3)C2)cc1)N1CCCC1 | [O][=C][Branch2][Ring1][O][C][=C][C][=C][Branch1][P][C][N][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring1][S][N][C][C][C][C][Ring1][Branch1] | c16ccc7cc1.N15CC8C1.n18cccn1.N14CCCC1.O=C46.C57 |
CHEMBL371613 | CS(=O)(=O)c1cccc(F)c1Cn1cc(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c1=O | CS(=O)(=O)c1cccc(F)c1Cn1cc(-c2ccccc2Cl)c(=O)n(C[C@H](N)c2ccccc2)c1=O | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][N][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][Branch1][=C][C][C@H1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][=O] | CS(=O)(=O)c1cccc(F)c15.n13cc7c(=O)n4c1=O.c17ccccc1Cl.c16ccccc1.C4C6N.C35 |
CHEMBL1413874 | CC1=C(c2ccc(C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)Nc3ccccc3C)cc2)C1=O | CC1=C(c2ccc(C)cc2)S(=O)(=O)N(Cc2ccc(C(=O)Nc3ccccc3C)cc2)C1=O | [C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][#Branch2][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S][C][Ring2][Ring1][#C][=O] | CC1=C(c2ccc(C)cc2)S(=O)(=O)N7C1=O.c18ccc6cc1.c15ccccc1C.C46=O.C78.N45 |
CHEMBL4455494 | COc1cc(NCc2cc3cc(C)c(C)cc3[nH]c2=O)ccc1-n1cccc1 | COc1cc(NCc2cc3cc(C)c(C)cc3[nH]c2=O)ccc1-n1cccc1 | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][NH1][C][Ring1][N][=O][=C][C][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1] | c17cc2cc(C)c(C)cc2[nH]c1=O.c14cc6ccc18.n18cccc1.CO4.N56.C57 |
CHEMBL1728992 | CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O | CCC(C)(O)C(=O)OC1C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O | [C][C][C][Branch1][C][C][Branch1][C][O][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][C][Ring1][=Branch2][Branch1][C][C][C][C][Branch1][C][O][O][C][C][Ring2][Ring1][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch1][C][Branch1][C][C][C][Ring1][=Branch2... | C16C(=O)OC2CC3C(C)=CC(=O)C(O)C3(C)C3C4(O)OCC23C1C(C)C4O.CCC(C)(O)C5=O.O56 |
CHEMBL5778699 | C=CC(=O)Nc1cnn(C)c1-c1n[nH]c2c1CC[C@H](c1c(F)c(OC)cc(OC)c1Cl)C2 | C=CC(=O)Nc1cnn(C)c1-c1n[nH]c2c1CC[C@H](c1c(F)c(OC)cc(OC)c1Cl)C2 | [C][=C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C@H1][Branch2][Ring1][Branch1][C][=C][Branch1][C][F][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][O][Cl][C][Ring2][Ring1][C] | c17n[nH]c2c1CCC8C2.c18c(F)c4cc5c1Cl.c16cnn(C)c17.C=CC3=O.N36.O4C.O5C |
CHEMBL4226279 | Cc1cc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C(=O)O)cc(C)n1 | Cc1cc(-c2c(C)nn(-c3nc(-c4ccc(Cl)c(Cl)c4)c(SC(C)C)s3)c2C(=O)O)cc(C)n1 | [C][C][=C][C][Branch2][Branch1][Ring1][C][C][Branch1][C][C][=N][N][Branch2][Ring1][S][C][=N][C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=C][Branch1][#Branch1][S][C][Branch1][C][C][C][S][Ring1][P][C][=Ring2][Ring1][#Branch1][C][=Branch1][C][=O][O][=C][C][Branch1][C][C][=N][Ring2... | Cc1cc%10cc(C)n1.c1%10c(C)nn7c16.c19ccc(Cl)c(Cl)c1.c17nc9c8s1.C5(C)C.C6(=O)O.S58 |
CHEMBL6064369 | O=C(NC1CC2(CCC2)C1)c1c(O)c2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O | O=C(NC1CC2(CCC2)C1)c1c(O)c2cc(Br)cnc2n(Cc2ccc(F)cc2)c1=O | [O][=C][Branch1][#C][N][C][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring2][C][Ring1][#Branch1][C][=C][Branch1][C][O][C][=C][C][Branch1][C][Br][=C][N][=C][Ring1][#Branch1][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Ring2][=O] | c15c(O)c2cc(Br)cnc2n6c1=O.C14CC2(CCC2)C1.c17ccc(F)cc1.O=C35.N34.C67 |
CHEMBL5864540 | OC[C@H]1C[C@@H](Nc2nc(NC3CNC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O | OC[C@H]1C[C@@H](Nc2nc(NC3CNC3)ncc2-c2nc3ccccc3s2)[C@H](O)[C@@H]1O | [O][C][C@H1][C][C@@H1][Branch2][Ring1][S][N][C][=N][C][Branch1][Branch2][N][C][C][N][C][Ring1][Ring2][=N][C][=C][Ring1][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C@H1][Branch1][C][O][C@@H1][Ring2][Ring1][O][O] | c19nc2ccccc2s1.C18CC6C(O)C1O.c14nc5ncc19.C17CNC1.OC8.N46.N57 |
CHEMBL3410176 | CCC(=O)Nc1c(C)nc2sccn2c1=O | CCC(=O)Nc1c(C)nc2sccn2c1=O | [C][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][N][=C][S][C][=C][N][Ring1][Branch1][C][Ring1][#Branch2][=O] | c14c(C)nc2sccn2c1=O.CCC3=O.N34 |
CHEMBL3104354 | CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 | CCCCOC(=O)Cc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21 | [C][C][C][C][O][C][=Branch1][C][=O][C][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][O][C][Branch1][C][C][Branch1][C][C][C@@H1][C][C][=C][Branch1][C][C][C][C@@H1][Ring1][=C][Ring1][#Branch1] | c15cc(O)c2c(c1)OC(C)(C)C1CC=C(C)CC21.CCCC4.C3(=O)C5.O34 |
CHEMBL4543107 | O=C(CN1CCn2ccnc2C1)NCc1ccco1 | O=C(CN1CCn2ccnc2C1)NCc1ccco1 | [O][=C][Branch1][#C][C][N][C][C][N][C][=C][N][=C][Ring1][Branch1][C][Ring1][=Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | N14CCn2ccnc2C1.c16ccco1.O=C3C4.N35.C56 |
CHEMBL5830379 | O=C(N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1)C1COC1 | O=C(N[C@@H]1CCC[C@H](C(=O)Nc2cc(-c3cnn4c3CCCC4)c(Cl)cn2)C1)C1COC1 | [O][=C][Branch2][Ring2][=N][N][C@@H1][C][C][C][C@H1][Branch2][Ring1][S][C][=Branch1][C][=O][N][C][=C][C][Branch1][=C][C][C][=N][N][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=N][Ring1][S][C][Ring2][Ring1][=Branch2][C][C][O][C][Ring1][Ring2] | c1%11cnn2c1CCCC2.c17cc%11c(Cl)cn1.C18CCCC%10C1.C19COC1.O=C59.C6%10=O.N58.N67 |
CHEMBL3653897 | Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)cc(C(F)(F)F)nc34)cn2)cn1 | Cn1cc(-c2cn(-c3cccc4c(-c5ccc(C(N)=O)c(N)c5)cc(C(F)(F)F)nc34)cn2)cn1 | [C][N][C][=C][Branch2][Branch1][O][C][=C][N][Branch2][Ring2][S][C][=C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][N][=C][Ring1][#Branch2][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2][C][=N... | c18cccc2c%10cc7nc12.c1%10ccc6c(N)c1.Cn1cc9cn1.c19cn8cn1.C7(F)(F)F.C6(N)=O |
CHEMBL3932997 | N[C@H](CO)Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12 | N[C@H](CO)Cc1cn(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c2ccccc12 | [N][C@H1][Branch1][Ring1][C][O][C][C][=C][N][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][=C][Ring1][P][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch2][Ring1][=Branch1] | c16cn8c2ccccc12.c18ccc5cc1.c14ccc7cn1.NC(C6)CO.C7(F)(F)F.O45 |
CHEMBL5935661 | C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(S(C)(=O)=O)cc32)CC(C)(C)C1 | C[C@H]1C[C@@H](n2c(Nc3ccc(OC(F)(F)F)cc3)nc3ccc(S(C)(=O)=O)cc32)CC(C)(C)C1 | [C][C@H1][C][C@@H1][Branch2][Ring2][S][N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Ring2][Ring1][=Branch2][C][C][Branch1][C][C][Branch1][C][C... | n17c5nc2ccc(S(C)(=O)=O)cc21.CC1CC7CC(C)(C)C1.c16ccc4cc1.O4C(F)(F)F.N56 |
CHEMBL149674 | O=C(/C=C/c1ccc(O)c(O)c1)OC1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 | O=C(/C=C/c1ccc(O)c(O)c1)OC1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1 | [O][=C][Branch1][P][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2][O][C][C][C@][Branch1][C][O][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C@@H1][Branch1][C][O][C@H1][Ring1][O][O][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][Branch1][C][O][C][Branch1][C][O][=C][Ring1][Branch2] | C14CC6(O)CC(O)C15.C=7c1ccc(O)c(O)c1.C=8c1ccc(O)c(O)c1.O=C2C=7.C3(=O)C=8.C6(=O)O.O24.O35 |
CHEMBL5747880 | O=C(Cn1ccc2ncc(-c3ccccc3)cc21)C1CC1 | O=C(Cn1ccc2ncc(-c3ccccc3)cc21)C1CC1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][Ring1][#C][C][C][C][Ring1][Ring1] | n15ccc2ncc6cc21.c16ccccc1.O=C4C5.C14CC1 |
CHEMBL1420856 | Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)C(C(=O)NCCC(C)C)c1ccco1 | Cc1ccccc1N(C(=O)Cn1nnc(-c2cccs2)n1)C(C(=O)NCCC(C)C)c1ccco1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1ccccc17.n18nnc%10n1.c1%10cccs1.C59C4=O.C6CC(C)C.c19ccco1.C3(=O)C8.N357.N46 |
CHEMBL5995091 | Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)N[C@@H](C)C(CC(=O)O)c1ccccc1Cl | Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)N[C@@H](C)C(CC(=O)O)c1ccccc1Cl | [C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][Branch1][C][Br][=C][C][Ring1][#Branch1][=C][Ring1][P][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1c7nc2ccc(Br)cc2c15.C4(C)C6CC(=O)O.c16ccccc1Cl.c17ccccc1.C35=O.N34 |
CHEMBL3828289 | COc1ccc(C(F)(F)F)cc1-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(C(=O)NO)cn3)n(C)c2n1 | COc1ccc(C(F)(F)F)cc1-c1nc(N2CCOCC2)c2nc(CN(C)c3ncc(C(=O)NO)cn3)n(C)c2n1 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][N][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][O][C][=N][Ring1][#Branch2][N][Branch1][C][... | c1%11nc6c2nc9n(C)c2n1.c14ccc%10cc1%11.c17ncc8cn1.N16CCOCC1.C%10(F)(F)F.C8(=O)NO.N57C.CO4.C59 |
CHEMBL5827962 | N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC(CO)(CO)CO)c1 | N#Cc1cncc(COc2cc(O[C@H]3CCc4c(-c5ccccc5F)cccc43)c(Cl)cc2CNC(CO)(CO)CO)c1 | [N][#C][C][=C][N][=C][C][Branch2][Branch1][Branch2][C][O][C][=C][C][Branch2][Ring1][#Branch2][O][C@H1][C][C][C][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Ring1][=N][Ring1][S][=C][Branch1][C][Cl][C][=C][Ring2][Ring1][Branch2][C][N][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][C][O][... | O8C1CCc2c%13cccc21.c17cc8c(Cl)cc1%12.N#Cc1cncc%11c1.c1%13ccccc1F.C%10(CO)(CO)CO.C6%11.O67.C9%12.N9%10 |
CHEMBL1595001 | COc1ccc(NS(=O)(=O)c2ccc3oc(SC4CCOC4=O)nc3c2)cc1 | COc1ccc(NS(=O)(=O)c2ccc3oc(SC4CCOC4=O)nc3c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][O][C][Branch1][#Branch2][S][C][C][C][O][C][Ring1][Branch1][=O][=N][C][Ring1][N][=C][Ring1][S][C][=C][Ring2][Ring1][#Branch2] | S6(=O)(=O)c1ccc2oc8nc2c1.c15ccc7cc1.C19CCOC1=O.CO5.N67.S89 |
CHEMBL3455042 | COc1cc2c(nn1)CCN(Cc1nnc(Cc3ccccc3)o1)C2 | COc1cc2c(nn1)CCN(Cc1nnc(Cc3ccccc3)o1)C2 | [C][O][C][=C][C][=C][Branch1][Branch1][N][=N][Ring1][=Branch1][C][C][N][Branch2][Ring1][Ring2][C][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][Ring2][Ring1][Branch1] | c14cc2c(nn1)CCN5C2.c16nnc7o1.c18ccccc1.CO4.C56.C78 |
CHEMBL4597335 | N#Cc1ccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4cc(C#N)ccc34)c[nH]c2c1 | N#Cc1ccc2c(C(=O)C(=O)NCCCNCCCCNCCCNC(=O)C(=O)c3c[nH]c4cc(C#N)ccc34)c[nH]c2c1 | [N][#C][C][=C][C][=C][C][Branch2][Ring2][S][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][N][C][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][O][Ring1][Branch2][=C][NH1][C][Ring2][Ring2][=Branch1][=C][Ring2][Ring2][#Branch2] | N#Cc1ccc2c%14c[nH]c2c1.c16c[nH]c2cc(C#N)ccc12.C%14(=O)C5=O.C%10CCC%11.C7(=O)C6=O.C8CC9.C%12CC%13.N58.N9%10.N%11%12.N7%13 |
CHEMBL4905517 | Cc1noc(NC(=O)c2cccc(S(C)(=O)=O)c2)c1-c1ccccc1 | Cc1noc(NC(=O)c2cccc(S(C)(=O)=O)c2)c1-c1ccccc1 | [C][C][=N][O][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][#Branch2][=C][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(S(C)(=O)=O)c1.Cc1noc4c16.c16ccccc1.C35=O.N34 |
CHEMBL6052069 | CNCC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2C)C1 | CNCC(=O)N1CCC[C@@H](NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(OC(C)C)cc2C)C1 | [C][N][C][C][=Branch1][C][=O][N][C][C][C][C@@H1][Branch2][Ring2][N][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][P] | c1%11sc2nccc3c2c1NC(=O)N3c1ccc8cc1C.N15CCCC%10C1.C9C5=O.C6%11=O.C7(C)C.CN9.N6%10.O78 |
CHEMBL1434725 | Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 | Cc1cccc(C2=NN(c3ccccc3)[C@@H](C(=O)N3CCOC3=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][S][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][Ring1][Branch1][=O][C@@H1][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][=C][Ring1][=Branch2][=C][Ring2][Ring2][C] | Cc1cccc(C2=NN(c3ccccc3)C5C26)c1.c16ccc([N+](=O)[O-])cc1.N14CCOC1=O.C45=O |
CHEMBL4561552 | N#Cc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc(N3CCOCC3)cc2)C2CCC2)c(Cl)c1 | N#Cc1ccc(/C(=C(\c2ccc(/C=C/C(=O)O)cc2)c2ccc(N3CCOCC3)cc2)C2CCC2)c(Cl)c1 | [N][#C][C][=C][C][=C][Branch2][Branch1][C][/C][=Branch2][Ring2][Branch2][=C][Branch2][Ring1][C][\C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][N][C][C][C][C][Ring1][Ring2][C][Branch1][C][Cl][=C][Ring2][R... | C=5(c1ccc4cc1)c1ccc(C=6)cc1.N#Cc1ccc(C=5C2CCC2)c(Cl)c1.N14CCOCC1.C=6C(=O)O |
CHEMBL1302815 | O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1ccco1 | O=C(/C=C/c1ccccc1)NC(=S)NNC(=O)c1ccco1 | [O][=C][Branch1][O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=S][N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | N2C(=S)NNC3=O.C=4c1ccccc1.c13ccco1.O=C2C=4 |
CHEMBL1463988 | CSc1ccccc1NC(=O)c1ccccn1 | CSc1ccccc1NC(=O)c1ccccn1 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccc13.c14ccccn1.C24=O.CS5.N23 |
CHEMBL310983 | COc1cc(F)ccc1-c1ccc([C@@H](CC(=O)O)NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 | COc1cc(F)ccc1-c1ccc([C@@H](CC(=O)O)NC(=O)[C@]2(C)CCCN2S(=O)(=O)c2cc(Cl)cc(Cl)c2)cc1 | [C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch2][Ring2][=C][C@@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][N][C][=Branch1][C][=O][C@][Branch1][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch... | S6(=O)(=O)c1cc(Cl)cc(Cl)c1.c14cc(F)ccc19.c19ccc8cc1.C17(C)CCCN16.C58CC(=O)O.C37=O.CO4.N35 |
CHEMBL3603957 | Cc1ccc(N2C(=O)[C@@H](NC(=O)C(=O)NCCCCCCNc3ccnc4cc(Cl)ccc34)[C@H]2/C=C/c2ccccc2)cc1 | Cc1ccc(N2C(=O)[C@@H](NC(=O)C(=O)NCCCCCCNc3ccnc4cc(Cl)ccc34)[C@H]2/C=C/c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Branch1][#Branch2][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][C][N][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][C@H1][Ring2][Ring1][=N][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C... | c19ccnc2cc(Cl)ccc12.N1%12C(=O)C%10C1C=%11.Cc1ccc%12cc1.C7CCCCC8.C=%11c1ccccc1.C5(=O)C6=O.N5%10.N67.N89 |
CHEMBL1760164 | Cc1nc(N)nc(-n2c(Nc3ccnn3C)nc3ccccc32)n1 | Cc1nc(N)nc(-n2c(Nc3ccnn3C)nc3ccccc32)n1 | [C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch2][N][C][Branch1][#Branch2][N][C][=C][C][=N][N][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][S][=N][Ring2][Ring1][#Branch1] | n16c4nc2ccccc21.Cc1nc6nc(N)n1.c15ccnn1C.N45 |
CHEMBL4238783 | Cc1cc(N2CCc3ccsc3C2)cc(C)c1NC(=O)CC(C)(C)C | Cc1cc(N2CCc3ccsc3C2)cc(C)c1NC(=O)CC(C)(C)C | [C][C][=C][C][Branch1][=C][N][C][C][C][C][=C][S][C][=Ring1][Branch1][C][Ring1][=Branch2][=C][C][Branch1][C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C] | Cc1cc5cc(C)c16.N15CCc2ccsc2C1.C4(=O)CC(C)(C)C.N46 |
CHEMBL2178844 | COc1cc(OC)cc(Oc2ccnc(N3CCOCC3)c2)c1 | COc1cc(OC)cc(Oc2ccnc(N3CCOCC3)c2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][Ring2][O][C][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][N][=C][Ring2][Ring1][Branch1] | c14cc5cc6c1.c17ccnc8c1.N18CCOCC1.CO4.O5C.O67 |
CHEMBL3358425 | CCc1ncccc1Oc1cc(CC(C)C)cnc1NC(=O)NC | CCc1ncccc1Oc1cc(CC(C)C)cnc1NC(=O)NC | [C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=C][N][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C] | c15cc8cnc16.c17ncccc14.C8C(C)C.C23=O.CC7.O45.N26.N3C |
CHEMBL1187222 | COc1cc2c(cc1OC)C(C(C)C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2 | COc1cc2c(cc1OC)C(C(C)C)N(C(=O)CC[C@H](N)C(=O)N1CCC[C@H]1C#N)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][#N][C][C][Ring2][Ring1][N] | c15cc2c(cc16)C(C(C)C)N3CC2.C3(=O)CCC(N)C4=O.N14CCCC1C#N.CO5.O6C |
CHEMBL515729 | CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12 | CC1CC2(C)CC(=O)C1C1C(=O)N(OCCCN3CCN(c4ccccc4F)CC3)C(=O)C12 | [C][C][C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][O][C][C][C][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N][C][=Branch1][C][=O][C][Ring2][Ring1][Branch2][Ring2][Ring1][=C] | CC1CC2(C)CC(=O)C1C1C(=O)N(O5)C(=O)C12.N16CCN7CC1.c17ccccc1F.C5CC6 |
CHEMBL1892347 | COc1cc(OC)c(OC)cc1/C=C/c1ccc2ccccc2[n+]1C | COc1cc(OC)c(OC)cc1/C=C/c1ccc2ccccc2[n+]1C | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][/C][=C][/C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N+1][Ring1][#Branch2][C] | C=6c1ccc2ccccc2[n+]1C.c13cc4c5cc1C=6.CO3.O4C.O5C |
CHEMBL1332828 | COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(O)nc2cc1OC | COc1cc2cc(CN(CCN3CCCC3)C(=O)Nc3ccc(F)cc3)c(O)nc2cc1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][=C][C][N][Branch1][#Branch2][C][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][O][N][=C][Ring2][Ring1][#Branch2][C][=C][Ring2][Ring1][=C][O][C] | c16cc2cc%12c(O)nc2cc17.c1%11ccc(F)cc1.N1%10CCCC1.N489.C9C%10.C45=O.CO6.C8%12.N5%11.O7C |
CHEMBL5867623 | Fc1cc(-c2cn3c(C(F)F)nnc3cn2)cnc1OCC(F)(F)F | Fc1cc(-c2cn3c(C(F)F)nnc3cn2)cnc1OCC(F)(F)F | [F][C][=C][C][Branch2][Ring1][Branch1][C][=C][N][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][N][=C][Ring1][Branch2][C][=N][Ring1][N][=C][N][=C][Ring2][Ring1][C][O][C][C][Branch1][C][F][Branch1][C][F][F] | c17cn2c6nnc2cn1.Fc1cc7cnc15.C4C(F)(F)F.C6(F)F.O45 |
CHEMBL3342638 | COC(=O)[C@@]1(O)C(=O)c2c(O)ccc(O)c2C12Oc1cccc3cccc(c13)O2 | COC(=O)[C@@]1(O)C(=O)c2c(O)ccc(O)c2C12Oc1cccc3cccc(c13)O2 | [C][O][C][=Branch1][C][=O][C@@][Branch1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Ring1][=N][O][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][=N] | C15(O)C(=O)c2c(O)ccc(O)c2C12Oc1cccc3cccc(c13)O2.C45=O.CO4 |
CHEMBL5779173 | COCc1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1 | COCc1cnc(OCc2cn(-c3ccc(F)c(C(F)(F)F)c3)nn2)nc1 | [C][O][C][C][=C][N][=C][Branch2][Ring2][C][O][C][C][=C][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][=N][Ring1][S][N][=C][Ring2][Ring1][Branch2] | c1%10ccc(F)c9c1.c18cnc6nc1.c17cn%10nn1.C9(F)(F)F.CO4.C48.O56.C57 |
CHEMBL3793049 | O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cn1 | O=C(Nc1ccc(F)c(Cl)c1)Nc1ccc(-c2nc3c(c(N4CCOCC4)n2)CSCC3)cn1 | [O][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][N][C][=C][C][=C][Branch2][Ring1][O][C][=N][C][=C][Branch1][#C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][N][C][S][C][C][Ring1][=C][C][=N][Ring2][Ring1][=Branch1] | c1%10nc8c2c(n1)CCSC2.c19ccc(F)c(Cl)c1.c17ccc%10cn1.N18CCOCC1.O=C56.N59.N67 |
CHEMBL446278 | Cc1ccc(-c2c(C(=O)CF)n(CCCOC(=O)NCCCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]34)c3ncnc(N)c23)cc1 | Cc1ccc(-c2c(C(=O)CF)n(CCCOC(=O)NCCCCNC(=O)CCCC[C@@H]3SC[C@H]4NC(=O)N[C@@H]34)c3ncnc(N)c23)cc1 | [C][C][=C][C][=C][Branch2][=Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][F][N][Branch2][Ring2][=Branch1][C][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C@@H1][S][C][C@H1][N][C][=Branch1][C][=O][N][C@@H1][Ring1][=Branch2][Ring1][=Branch1][C][=N][C][=N][C][Branch1][C][N]... | c16c%12n%13c2ncnc(N)c12.C1%14SCC2NC(=O)NC21.Cc1ccc6cc1.C8(=O)CCCC%14.C%10CCC%11.C%12(=O)CF.C%13CC9.C57=O.O59.N7%10.N8%11 |
CHEMBL5288409 | COc1cc([C@@H]2Oc3cc(/C=C/c4cc(O)cc(O)c4)ccc3O[C@H]2CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1O | COc1cc([C@@H]2Oc3cc(/C=C/c4cc(O)cc(O)c4)ccc3O[C@H]2CO[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc(OC)c1O | [C][O][C][=C][C][Branch2][Branch1][#Branch1][C@@H1][O][C][=C][C][Branch1][P][/C][=C][/C][=C][C][Branch1][C][O][=C][C][Branch1][C][O][=C][Ring1][Branch2][=C][C][=C][Ring1][S][O][C@H1][Ring2][Ring1][Ring2][C][O][C@@H1][O][C@H1][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][#Branch2][O][=C][... | C1%12Oc2cc(C=9)ccc2OC1%10.C16OC%11C(O)C(O)C1O.c17cc%12cc8c1O.C=9c1cc(O)cc(O)c1.CO7.C5%10.O56.C%11O.O8C |
CHEMBL1496231 | COC(CNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O)OC | COC(CNC(=O)c1ccc2c3c(onc13)-c1ccccc1C2=O)OC | [C][O][C][Branch2][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][Branch2][O][N][=C][Ring1][=Branch2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=O][O][C] | c18ccc2c3c(onc13)-c1ccccc1C2=O.C56C7.C48=O.CO5.N47.O6C |
CHEMBL5923861 | CC(C)(CCCOc1ccc(-c2ccn[nH]2)nc1)CC(=O)O | CC(C)(CCCOc1ccc(-c2ccn[nH]2)nc1)CC(=O)O | [C][C][Branch1][C][C][Branch2][Ring1][=Branch1][C][C][C][O][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][N][=C][Ring1][O][C][C][=Branch1][C][=O][O] | CC(C)(CCC3)CC(=O)O.c14ccc5nc1.c15ccn[nH]1.O34 |
CHEMBL4787035 | NC(=O)C1CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1 | NC(=O)C1CCN(C(=O)c2ccc3nc(Nc4ccc(-c5nc(N6CCOCC6)nc(N6CCOCC6)n5)cc4)[nH]c3c2)CC1 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch2][Ring2][O][N][C][=C][C][=C][Branch2][Ring1][=C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1]... | c1%13ccc2nc8[nH]c2c1.c1%14nc9nc%10n1.C1%12CCN7CC1.c1%11ccc%14cc1.N19CCOCC1.N1%10CCOCC1.NC%12=O.C7%13=O.N8%11 |
CHEMBL3973612 | FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4Cl)c4c3CCC4)CC2)nc1 | FC(F)(F)c1ccc(N2CCN(c3nnc(Cc4ccccc4Cl)c4c3CCC4)CC2)nc1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=C][Branch2][Ring2][=Branch1][N][C][C][N][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][=C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][#Branch1][N][=C][Ring2][Ring1][=N] | c16nnc7c2c1CCC2.c18ccc5nc1.N15CCN6CC1.c19ccccc1Cl.FC8(F)F.C79 |
CHEMBL4863867 | CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccccc5F)c4)ccnc3c2)cn1 | CN(C)CCn1cc(-c2ccc3c(Nc4ccnc(-c5ccccc5F)c4)ccnc3c2)cn1 | [C][N][Branch1][C][C][C][C][N][C][=C][Branch2][Ring2][Branch2][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Ring1][=N][=C][C][=N][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2][C][=N][Ring2][Ring1][=N] | c1%11ccc2c7ccnc2c1.c18ccnc%10c1.c1%10ccccc1F.n19cc%11cn1.CN6C.C6C9.N78 |
CHEMBL181954 | CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O | CO[C@@H](Cc1ccc(OCCCOc2ccc(Oc3ccccc3)cc2)cc1)C(=O)O | [C][O][C@@H1][Branch2][Ring2][=Branch1][C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][C][O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][Branch2][C][=Branch1][C][=O][O] | c1%11ccc7cc1.c18ccc9cc1.C4(C%11)C(=O)O.c1%10ccccc1.C5CC6.CO4.O57.O68.O9%10 |
CHEMBL2367837 | CCCCCC1(CCCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21 | CCCCCC1(CCCCC)N[C@H](c2nc(-c3ccccc3)c[nH]2)Cc2c1[nH]c1ccccc21 | [C][C][C][C][C][C][Branch1][=Branch1][C][C][C][C][C][N][C@H1][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O][C][C][=C][Ring2][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | CCCCCC1(CCCCC)NC4Cc2c1[nH]c1ccccc21.c14nc5c[nH]1.c15ccccc1 |
CHEMBL2032442 | CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(NC(=O)c2cccc(C(=O)O)c2)c(Cl)c1 | CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc(NC(=O)c2cccc(C(=O)O)c2)c(Cl)c1 | [C][C][Branch1][C][C][C][O][N][=C][Branch1][=N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Ring1][=Branch2][C][Branch1][C][Cl][=C][Ring2][Ring1][Ring1] | c1%11c(Cl)cccc1Cl.c15ccc6c(Cl)c1.c19onc%11c1%10.c17cccc8c1.CC9C.C37=O.C8(=O)O.C4%10.O45.N36 |
CHEMBL5991285 | COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)NOCCN2[C@H](C)CCC[C@@H]2C)cc1)c1ccccc1 | COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(C(=O)NOCCN2[C@H](C)CCC[C@@H]2C)cc1)c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][/C][Ring1][#Branch1][=C][Branch2][Ring2][C][\N][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][O][C][C][N][C@H1][Branch1][C][C][C][C][C][C@@H1][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2][C][=C][C... | c17ccc2c(c1)NC(=O)C2=9.C=9(N6)c1ccccc1.N15C(C)CCCC1C.c16ccc8cc1.C8(=O)NO4.C37=O.C4C5.CO3 |
CHEMBL350452 | N[C@H](CC(=O)O)C(=O)NCCc1ccco1 | N[C@H](CC(=O)O)C(=O)NCCc1ccco1 | [N][C@H1][Branch1][#Branch1][C][C][=Branch1][C][=O][O][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][O][Ring1][Branch1] | NC(CC(=O)O)C2=O.c14ccco1.C3C4.N23 |
CHEMBL2402438 | CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1 | CC(C)(C)NC(=O)NS(=O)(=O)c1cc(C#N)ccc1Oc1ccc(F)cc1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S7(=O)(=O)c1cc(C#N)ccc14.c15ccc(F)cc1.CC6(C)C.C23=O.N26.N37.O45 |
CHEMBL5219853 | Cn1cc(-c2ccc(NC(N)=O)cc2)c2ccc(F)cc21 | Cn1cc(-c2ccc(NC(N)=O)cc2)c2ccc(F)cc21 | [C][N][C][=C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cn1cc5c2ccc(F)cc21.c15ccc4cc1.C3(N)=O.N34 |
CHEMBL510935 | C[C@@H]1C(=O)O[C@H]2CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@H]21 | C[C@@H]1C(=O)O[C@H]2CCC3=CC(=O)C[C@H](C)[C@@]3(C)[C@H]21 | [C][C@@H1][C][=Branch1][C][=O][O][C@H1][C][C][C][=C][C][=Branch1][C][=O][C][C@H1][Branch1][C][C][C@@][Ring1][Branch2][Branch1][C][C][C@H1][Ring1][=N][Ring1][P] | CC1C(=O)OC2CCC3=CC(=O)CC(C)C3(C)C21 |
CHEMBL5850736 | Cn1c(=O)oc2cc(-c3c(-c4ccc(C#N)cc4)nc(OC[C@@H]4CCCN(CCC#N)C4)n4ccnc34)ccc21 | Cn1c(=O)oc2cc(-c3c(-c4ccc(C#N)cc4)nc(OC[C@@H]4CCCN(CCC#N)C4)n4ccnc34)ccc21 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring2][#C][C][=C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][=C][Branch1][P][O][C][C@@H1][C][C][C][N][Branch1][Branch1][C][C][C][#N][C][Ring1][#Branch2][N][C][=C][N][=C][Ring2][Ring1][=N][Ring1][Branch1][=C][C][=C][Ring2][Ring2][Ring1][Ri... | Cn1c(=O)oc2cc%10ccc21.c1%10c9nc6n2ccnc12.c19ccc(C#N)cc1.C18CCCN7C1.C7CC#N.O56.C58 |
CHEMBL360236 | CC(C)N(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 | CC(C)N(CCO)C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c18cc2cc(Cl)ccc2[nH]1.C3(=O)C7.CC5C.N356.C6CO.C48=O.N47 |
CHEMBL4543448 | O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NCCc2ccc3c(c2)OCCO3)cc1 | O=c1c(Cl)c(Cl)cnn1-c1ccc(S(=O)(=O)NCCc2ccc3c(c2)OCCO3)cc1 | [O][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=N][N][Ring1][Branch2][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | c17ccc(S5(=O)=O)cc1.c16ccc2c(c1)OCCO2.O=c1c(Cl)c(Cl)cnn17.C4C6.N45 |
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