ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1307928 | COC(=O)Cn1c(O)c(N=NC(=O)CNC(=O)c2ccc3c(c2)OCCO3)c2ccccc21 | [C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][O][=C][Branch2][Ring1][=N][N][=N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][N] | n18c(O)c(N=NC(=O)C6)c2ccccc21.c17ccc2c(c1)OCCO2.C4(=O)C8.C57=O.CO4.N56 |
CHEMBL1307929 | CCC(C)n1nccc1NC(=O)C(C)Cl | [C][C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Cl] | n14nccc13.C2(=O)C(C)Cl.CCC4C.N23 |
CHEMBL4940320 | COc1ccc(C(=O)N2CC[C@](C)(O)[C@H](C)C2)o1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@][Branch1][C][C][Branch1][C][O][C@H1][Branch1][C][C][C][Ring1][=Branch2][O][Ring1][S] | N13CCC(C)(O)C(C)C1.c14ccc5o1.C35=O.CO4 |
CHEMBL4940321 | CCc1n[nH]c(NC(=O)C(C)(C)C)c1Br | [C][C][C][=N][NH1][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][N][Br] | c14n[nH]c3c1Br.C2(=O)C(C)(C)C.CC4.N23 |
CHEMBL4940322 | CCN1CCc2c(c(CN(CC(C)C)C(C)=O)nn2-c2ccccc2)C1 | [C][C][N][C][C][C][=C][Branch2][Ring1][#C][C][Branch1][S][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][Branch1][C][C][=O][=N][N][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2] | N14CCc2c(c7nn28)C1.c18ccccc1.C6C(C)C.N356.C3(C)=O.CC4.C57 |
CHEMBL4940323 | COc1cccc(-n2ccnc2-c2ccc(C#CCO)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch1][C][#C][C][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c15ccc(C#CCO)cc1.c13cccc4c1.n14ccnc15.CO3 |
CHEMBL4940324 | CCn1nccc1C(=O)N1CC[C@H](n2c(=O)n(C)c3cccnc32)C1 | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C@H1][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][O][C][Ring1][S] | n17c(=O)n(C)c2cccnc21.n16nccc15.N14CCC7C1.C45=O.CC6 |
CHEMBL4940325 | CN(C)[C@H]1CCN(CC(=O)NC2(c3cc(F)ccc3F)CC2)C1 | [C][N][Branch1][C][C][C@H1][C][C][N][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][O][C][Ring2][Ring1][Ring2] | c18cc(F)ccc1F.C17CCN5C1.C5C4=O.C168CC1.CN7C.N46 |
CHEMBL1200561 | COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC | [C][O][C][=C][C][=N][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C][=N][C][Branch1][C][N][=C][Ring2][Ring1][=Branch2][C][=C][Ring2][Ring1][=N][O][C] | c17cc2nc9nc(N)c2cc18.C1%10COc2ccccc2O1.N19CCN6CC1.C6%10=O.CO7.O8C |
CHEMBL1877065 | CC1(CCc2ccccc2)NC(=O)N(CC(=O)Nc2ccccc2C#N)C1=O | [C][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][Ring2][Ring1][#Branch2][=O] | CC16NC(=O)N5C1=O.c14ccccc1C#N.c17ccccc1.C5C3=O.C6C7.N34 |
CHEMBL1877066 | COc1ccc(-c2ccc(CN3C(C(C)C)C(=O)N(Cc4cn(CCC5OCCCO5)nn4)CCS3(=O)=O)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Branch1][=N][C][=C][C][=C][Branch2][Ring2][P][C][N][C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=C][N][Branch1][O][C][C][C][O][C][C][C][O][Ring1][=Branch1][N][=N][Ring1][=N][C][C][S][Ring2][Ring1][=Branch2][=Branch1][C][=O][=O][C][=C][Ri... | N19C%12C(=O)N%11CCS1(=O)=O.c16ccc7cc18.c17ccc%15cc1.c1%14cn%10nn1.C1%13OCCCO1.C%12(C)C.C%10C%13.CO6.C9%15.C%11%14.O8C |
CHEMBL1877067 | COc1cccc(CNC(=O)CNS(=O)(=O)c2ccc3nc(C)sc3c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][C][C][S][C][Ring1][=Branch1][=C][Ring1][#Branch2][=C][Ring2][Ring1][=Branch2] | S8(=O)(=O)c1ccc2nc(C)sc2c1.c15cccc9c1.C4(=O)C7.CO5.C69.N46.N78 |
CHEMBL1310304 | O=C(COc1ccccc1)Nc1nnc(S(=O)(=O)N2CCCC2)s1 | [O][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Ring1][=N] | c17nnc(S6(=O)=O)s1.c15ccccc1.N16CCCC1.O=C3C4.O45.N37 |
CHEMBL4940382 | CCOc1ccc(Cl)cc1CN(C)C[C@]1(O)CCCNC1 | [C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][N][Branch1][C][C][C][C@][Branch1][C][O][C][C][C][N][C][Ring1][#Branch1] | c13ccc(Cl)cc17.C16(O)CCCNC1.N45C.CC2.O23.C47.C56 |
CHEMBL4940383 | COc1ccc(OCc2nc(-c3ccc4c(c3)CC(=O)N4C)c(C)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][O][C][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][=C][Branch1][C][C][S][Ring1][P][C][=C][Ring2][Ring1][=Branch2] | c19ccc2c(c1)CC(=O)N2C.c16ccc7cc1.c18nc9c(C)s1.CO6.O57.C58 |
CHEMBL4940384 | CN1CC[C@]23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)[C@@H]12)c1ccccc13 | [C][N][C][C][C@][C][=Branch1][C][=O][N][Branch2][Ring1][S][C][C][=C][N][Branch1][Branch1][N][=N][Ring1][Branch1][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C@@H1][Ring2][Ring1][Branch2][Ring2][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][O] | CN1CCC23C(=O)N(Cc4cn(nn4)CCCOc4cccc(c4)C12)c1ccccc13 |
CHEMBL4940385 | COc1cccc(S(=O)(=O)N2CCC(n3c(C)nn(C)c3=O)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c14cccc(S5(=O)=O)c1.n16c(C)nn(C)c1=O.N15CCC6CC1.CO4 |
CHEMBL4940386 | COc1ccc(S(=O)(=O)c2c(N)n(CC(C)C)c3nc4ccccc4nc23)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][N][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring2][Ring1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][O] | c15ccc(S(=O)(=O)c2c(N)n6c3nc4ccccc4nc23)cc1.C6C(C)C.CO5 |
CHEMBL4940387 | C[C@@H](C(=O)N1CC(c2ccccn2)C1)N1CCCC1=O | [C][C@@H1][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][=O] | c15ccccn1.N14CCCC1=O.CC4C3=O.N13CC5C1 |
CHEMBL1310305 | COc1ccc(CNC(=O)CCCn2nc(C)c3c(C)n(-c4ccc(C)cc4)nc3c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][N][C][N][C][=Branch1][C][=O][C][C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][=N][C][Ring2][Ring1][C][=O][C][=C][Ring2][Ring1][S] | n18nc(C)c2c(C)n%10nc2c1=O.c16ccc9cc1.c1%10ccc(C)cc1.C5(=O)CCC8.CO6.C79.N57 |
CHEMBL1310306 | CN(C)c1nc(/C=C(\C#N)C(N)=O)c(Cl)n1-c1ccc(F)cc1 | [C][N][Branch1][C][C][C][=N][C][Branch1][N][/C][=C][Branch1][Ring1][\C][#N][C][Branch1][C][N][=O][=C][Branch1][C][Cl][N][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c12nc(C=3)c(Cl)n14.c14ccc(F)cc1.C=3(C#N)C(N)=O.CN2C |
CHEMBL1310307 | CNc1nc(-c2c(C)[nH]c3ccc(OC)cc23)cs1 | [C][N][C][=N][C][Branch2][Ring1][Branch1][C][=C][Branch1][C][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][N][Ring1][Branch2][=C][S][Ring1][P] | c16c(C)[nH]c2ccc4cc12.c15nc6cs1.CN5.O4C |
CHEMBL1310308 | CCOC(=O)N1CCN(Cc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring2][Branch1][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][=N][Ring2][Ring1][Branch1][C][C][Ring2][Ring1][N] | c1%13nc%11nc(N)n1.N16CCN%10CC1.c1%12ccc8cc1.c19ccccc1.C56=O.CC7.O57.C%10%13.N%11%12.O89 |
CHEMBL4940445 | CCn1ncc(CN(C)c2nccnc2OC)c1C | [C][C][N][N][=C][C][Branch1][S][C][N][Branch1][C][C][C][=N][C][=C][N][=C][Ring1][=Branch1][O][C][=C][Ring1][S][C] | n16ncc7c1C.c15nccnc13.N45C.CC6.C47.O3C |
CHEMBL4940446 | COC1C2CC3CN(C(=O)Nc4ccnnc4C)C1C3C2 | [C][O][C][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][Ring1][P][C][Ring1][#C][C][Ring2][Ring1][C] | C17C2CC3CN5C1C3C2.c18ccnnc1C.C56=O.CO7.N68 |
CHEMBL4940447 | Cc1cccc(N2CCN(C(=O)c3cn4c(n3)COCC4)CC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][O][C][C][Ring1][#Branch1][C][C][Ring1][P][=C][Ring2][Ring1][#Branch1][C] | c17cn2c(n1)COCC2.Cc1cccc6c1C.N16CCN5CC1.C57=O |
CHEMBL4940448 | CC(C)(C)C(=O)N1CCC(CCOCc2ccc(F)cc2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][S][C][C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N13CCC6CC1.c17ccc(F)cc1.CC(C)(C)C3=O.C6C4.O45.C57 |
CHEMBL4940449 | O=C(Nc1nccs1)c1cc(N2CCC(Cc3ccccc3)CC2)nc2ccccc12 | [O][=C][Branch1][=Branch2][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][C][Branch2][Ring1][Ring2][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | c17cc6nc2ccccc12.N16CCC8CC1.c19ccccc1.c15nccs1.O=C47.N45.C89 |
CHEMBL4940450 | COCCN(C)C(=O)c1cnc(N(C)C)nc1[C@H]1CCN(S(C)(=O)=O)C1 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2][C@H1][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2] | c17cnc6nc18.C18CCN5C1.S5(C)(=O)=O.C3C4.N24C.C27=O.N6(C)C.CO3 |
CHEMBL1310318 | Cc1ccccc1-n1sc2cc(F)ccc2c1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][#Branch2][=O] | n13sc2cc(F)ccc2c1=O.Cc1ccccc13 |
CHEMBL1310319 | N#Cc1cc(Oc2cccc3cccnc23)c(-n2nnc3ccccc32)cc1C#N | [N][#C][C][=C][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring2][Ring1][#Branch2][C][#N] | N#Cc1cc4c6cc1C#N.c15cccc2cccnc12.n16nnc2ccccc21.O45 |
CHEMBL1305650 | O=C(NC1C2CC3CC(C2)CC1C3)C1CC1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | C15C2CC3CC(C2)CC1C3.O=C46.C16CC1.N45 |
CHEMBL4940593 | CNC(=O)c1cc(NC(=O)N2CC=C(C)CC2)ccc1OC | [C][N][C][=Branch1][C][=O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][S][O][C] | c18cc7ccc16.N15CC=C(C)CC1.C38=O.C45=O.CN3.N47.O6C |
CHEMBL4940594 | CN1CC[C@H]2CC(=O)Nc3cc(C(F)(F)F)ccc3OCC[C@H]2C1 | [C][N][C][C][C@H1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][O][C][C][C@H1][Ring2][Ring1][Ring1][C][Ring2][Ring1][#Branch1] | CN1CCC2CC(=O)Nc3cc4ccc3OCCC2C1.C4(F)(F)F |
CHEMBL4940595 | CCCn1c(C)ccc(-c2noc(CCC(=O)NCc3cccnc3)n2)c1=O | [C][C][C][N][C][Branch1][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][P][C][Ring2][Ring1][Branch2][=O] | n16c(C)ccc9c1=O.c19noc7n1.c18cccnc1.C7CC4=O.CCC6.N45.C58 |
CHEMBL4940596 | Cc1nnc2c(=O)n(CC(=O)NCC(C)C)c3cccnc3n12 | [C][C][=N][N][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1nnc2c(=O)n6c3cccnc3n12.C6C4=O.C5C(C)C.N45 |
CHEMBL4940597 | Cc1cc(NC(=O)COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)n(C)n1 | [C][C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][O][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][#Branch2][Cl][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | c15c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.Cc1cc6n(C)n1.C3(=O)C4.N36.O45 |
CHEMBL1305651 | Cc1ccc(N2CCN(C(S)=Nc3ccccc3C)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][Branch1][C][S][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | N14CCN(C(S)=Nc2ccccc2C)CC1.Cc1ccc4cc1 |
CHEMBL1305779 | CNS(=O)(=O)c1cccc(C(=O)OCC(=O)N2CC(C)OC(C)C2)c1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Ring2] | S6(=O)(=O)c1cccc7c1.N14CC(C)OC(C)C1.C5C4=O.C37=O.CN6.O35 |
CHEMBL1305780 | CN(C)CCCC(C)(O)C(Cc1ccccc1)c1ccccc1 | [C][N][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2CCC(C)(O)C3C4.c14ccccc1.c13ccccc1.CN2C |
CHEMBL1305781 | CC1CCCCN1Cc1ccc(Cl)nc1 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][Cl][N][=C][Ring1][#Branch1] | CC1CCCCN12.c13ccc(Cl)nc1.C23 |
CHEMBL1305782 | Cn1c(CCNC(=O)c2ccc(F)cc2)nc2ccccc21 | [C][N][C][Branch2][Ring1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c6nc2ccccc21.c15ccc(F)cc1.C6C4.C35=O.N34 |
CHEMBL4940624 | Cn1c(Cn2nc(C(F)(F)F)ccc2=O)cc(=O)n(C)c1=O | [C][N][C][Branch2][Ring1][Branch1][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][Ring1][#Branch2][=O][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c4cc(=O)n(C)c1=O.n13nc5ccc1=O.C5(F)(F)F.C34 |
CHEMBL4940625 | CCC1CCC(C)N1CC(=O)Nc1cc(-n2nnnc2C)ccc1F | [C][C][C][C][C][C][Branch1][C][C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][N][=N][N][=C][Ring1][Branch1][C][=C][C][=C][Ring1][N][F] | c15cc7ccc1F.C16CCC(C)N14.n17nnnc1C.C4C3=O.CC6.N35 |
CHEMBL4940626 | COc1cccc(CCc2ccccc2C(=O)N2CC[C@@H]3CNC[C@@H]32)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][C][C@@H1][Ring1][Branch1][Ring1][Branch2][=C][Ring2][Ring1][Branch2] | N14CCC2CNCC21.c15cccc7c1.c18ccccc16.C7C8.C46=O.CO5 |
CHEMBL4940627 | COc1ccc(Br)cc1CN1CCN(Cc2cccn2C)CC1 | [C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][C][C][Ring1][=N] | c13ccc(Br)cc17.N14CCN5CC1.c16cccn1C.CO3.C47.C56 |
CHEMBL1305783 | CC12CCC(C(=O)Nc3ccccc3Cl)([C@H](Br)C1=O)C2(C)C | [C][C][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][Branch1][=Branch2][C@H1][Branch1][C][Br][C][Ring1][P][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | CC12CCC6(C(Br)C1=O)C2(C)C.c15ccccc1Cl.C46=O.N45 |
CHEMBL1307803 | COc1ccccc1C(=O)NNS(=O)(=O)c1ccc(F)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C3(=O)NNS(=O)(=O)c1ccc(F)cc1.c12ccccc13.CO2 |
CHEMBL1307804 | Cc1cc(C(=O)Nc2ccon2)cs1 | [C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][=C][O][N][=Ring1][Branch1][=C][S][Ring1][=N] | Cc1cc5cs1.c14ccon1.C35=O.N34 |
CHEMBL1307805 | CC(C)c1c(C#N)c(N)nc(SCC(=O)c2cc3ccccc3oc2=O)c1C#N | [C][C][Branch1][C][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Branch2][C][#N] | c16c(C#N)c7nc(N)c1C#N.c15cc2ccccc2oc1=O.C4C5=O.CC6C.S47 |
CHEMBL1307806 | CCc1nnc(NC(=O)CSc2ccc(-c3cccs3)nn2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=N][Ring1][O][S][Ring2][Ring1][Branch1] | c18ccc9nn1.c17nnc6s1.c19cccs1.C4(=O)C5.CC7.N46.S58 |
CHEMBL1307807 | CCOC(=O)C(NC(=O)CCl)(Nc1ccc(C(O)(C(=O)OCC)C(F)(F)F)cc1)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=Branch1][C][=O][C][Cl][Branch2][Ring2][C][N][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C78C(F)(F)F.C%10(O)(C3=O)C(F)(F)F.c19ccc%10cc1.C4(=O)CCl.CC5.O25.N47.N89.O36.C6C |
CHEMBL4940661 | CC(C)NC(=O)CNc1cncc(Br)c1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cncc(Br)c1.C2(=O)C4.CC3C.N23.N45 |
CHEMBL4940662 | CC(=O)N1CCN(C(=O)Nc2cc(-c3ccccc3C)nn2C)CC1 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][N][C][C][C][Ring2][Ring1][=Branch1] | N14CCN5CC1.c17cc8nn1C.c18ccccc1C.CC4=O.C56=O.N67 |
CHEMBL4940664 | CC(=O)NCCNC(=O)Nc1cc(Cl)c(Cl)cc1F | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][F] | c17cc(Cl)c(Cl)cc1F.CC2=O.C5C6.C34=O.N25.N36.N47 |
CHEMBL4940665 | Cn1c2c(c(=O)n(C)c1=O)[C@H](c1ccc(Cl)cc1)NC(O)=N2 | [C][N][C][=C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][Branch2][=O][C@H1][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][Branch1][C][O][=N][Ring2][Ring1][Ring2] | Cn1c2c(c(=O)n(C)c1=O)C(c1ccc(Cl)cc1)NC(O)=N2 |
CHEMBL1307933 | CC(=O)c1ccc(NC(=O)c2noc3c2CCC3)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=C][Ring1][P] | c16noc2c1CCC2.c17ccc5cc1.CC7=O.C46=O.N45 |
CHEMBL1307934 | O=C(O)c1cccc(NC(=S)NC(=O)c2ccc(-c3ccc(Cl)cc3)o2)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=S][N][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][Ring2][Ring1][Branch2] | c17cccc5c1.c18ccc(Cl)cc1.c16ccc8o1.N5C(=S)N4.O=C7O.C46=O |
CHEMBL1181720 | COCCOCCOCCOC(=O)OC[n+]1ccc(N/C(=N/CCCCCCOc2ccc(Cl)cc2)NC#N)cc1 | [C][O][C][C][O][C][C][O][C][C][O][C][=Branch1][C][=O][O][C][N+1][=C][C][=C][Branch2][Ring1][N][N][/C][=Branch2][Ring1][Ring2][=N][/C][C][C][C][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][#N][C][=C][Ring2][Ring1][#Branch2] | N5C(=NCCCCCC%13)NC#N.O6C[n+]1ccc5cc1.c14ccc(Cl)cc1.C7C8.C9C%10.C%11C%12.C36=O.CO7.O89.O%10%11.O3%12.O%134 |
CHEMBL1183073 | CCOC(=O)C[N+]12CCC(CC1)[C@H](NCc1ccccc1OC)[C@@H]2C(c1ccccc1)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][N+1][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C@H1][Branch1][=N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Ring2][Ring1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | [N+]127CCC(CC1)C9C2%10.c1%11ccccc16.c1%12ccccc1.c14ccccc1.C3(=O)C7.C%10%124.CC5.O35.N89.C8%11.O6C |
CHEMBL1170692 | CC(C)NC(C)CC(=O)Nc1cccc(-c2cc(-c3ccc(F)cc3O)nc(NC(=O)c3ccco3)c2C#N)c1 | [C][C][Branch1][C][C][N][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][Branch2][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][=N][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][=Branch1][C][#N][=C][Ring2][Ring1][=... | c1%12cc%11nc8c1C#N.c1%11ccc(F)cc1O.c19cccc%12c1.C7(C)CC4=O.c1%10ccco1.CC6C.C5%10=O.N67.N49.N58 |
CHEMBL3353786 | c1ccc(-c2cc(-c3ccccn3)c3c(n2)-c2ccccc2C3)nc1 | [C][=C][C][=C][Branch2][Ring1][S][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][C][=Branch1][Ring2][=N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][N][=C][Ring2][Ring1][=Branch2] | c14cc5c2c(n1)-c1ccccc1C2.c1ccc4nc1.c15ccccn1 |
CHEMBL4940678 | CN(CC#CCN(C)C1CCOC1)C1CCOC1 | [C][N][Branch1][S][C][C][#C][C][N][Branch1][C][C][C][C][C][O][C][Ring1][Branch1][C][C][C][O][C][Ring1][Branch1] | C2C#CC3.C15CCOC1.C14CCOC1.CN24.N35C |
CHEMBL1310455 | COc1ccc(CNS(=O)(=O)c2ccc3c(c2)N(C)CCO3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1] | S6(=O)(=O)c1ccc2c(c1)N(C)CCO2.c14ccc7cc1.CO4.C57.N56 |
CHEMBL1310456 | O=C1CC(Cc2ccccc2)C(=O)N1c1ccccn1 | [O][=C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][=N][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=C1CC3C(=O)N15.c14ccccc1.c15ccccn1.C34 |
CHEMBL1310457 | CCC(N=C(S)NC1CCCCC1)c1ccccc1 | [C][C][C][Branch1][#C][N][=C][Branch1][C][S][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCC3N=C(S)N2.C12CCCCC1.c13ccccc1 |
CHEMBL1310458 | CN1CCN(c2ccc(NC(=O)CSc3ccccc3)cc2F)CC1 | [C][N][C][C][N][Branch2][Ring1][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][F][C][C][Ring2][Ring1][Branch2] | c16ccc7cc1F.CN1CCN6CC1.c18ccccc1.C4(=O)C5.N47.S58 |
CHEMBL1310460 | CCOCCOC(=O)c1ccc(-n2cncn2)nc1 | [C][C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c17ccc8nc1.n18cncn1.C5C6.C37=O.CC4.O45.O36 |
CHEMBL1305788 | CCC(C)C(NC(=O)C1CCC(C)CC1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1 | [C][C][C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c17ccc(S(N)(=O)=O)cc1.CCC(C)C4C3=O.C16CCC(C)CC1.C26=O.C5C7.N24.N35 |
CHEMBL1305789 | CC1CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 | [C][C][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring1][#C] | S3(=O)(=O)c1ccc(Cl)s1.CC1CCCN3C1 |
CHEMBL4940721 | O=C(Cc1ncccc1F)NC[C@@H]1CCCC[C@H]1O | [O][=C][Branch1][O][C][C][=N][C][=C][C][=C][Ring1][=Branch1][F][N][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][O] | c14ncccc1F.C15CCCCC1O.O=C2C4.N23.C35 |
CHEMBL4940722 | CC1CCN(S(=O)(=O)N(C)CCN2CCCC2)CC1 | [C][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][C] | CC1CCN(S(=O)(=O)N3C)CC1.N14CCCC1.C3C4 |
CHEMBL4940723 | CC(C)CNC(=O)c1cc2cc(NC(=O)c3cccc(F)c3)ccc2n1Cc1cccc(F)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring1][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c18cc2cc7ccc2n1%10.c19cccc(F)c1.c1%11cccc(F)c1.CC(C)C6.C48=O.C59=O.N46.N57.C%10%11 |
CHEMBL1305790 | COc1ccc(OC)c(C2=NOC(C(=O)N3CCC4(CC3)OCCO4)C2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][#C][C][=N][O][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][P][=C][Ring2][Ring1][=Branch2] | c16ccc7c(C2=NOC8C2)c1.N15CCC2(CC1)OCCO2.C58=O.CO6.O7C |
CHEMBL1305793 | COc1cc(-c2nn3c(Cc4ccccc4)nnc3s2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=N][N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][N][S][Ring1][#C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1][O][C] | c15cc%10cc6c17.c1%10nn2c8nnc2s1.c19ccccc1.CO5.C89.O6C.O7C |
CHEMBL4940743 | COc1ccc(CN(C(=O)[C@H]2C[C@@H]2C)c2ccncc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][Branch1][O][C][=Branch1][C][=O][C@H1][C][C@@H1][Ring1][Ring1][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c14ccc8cc1.c16ccncc1.C17CC1C.N356.C37=O.CO4.C58 |
CHEMBL4940744 | Cc1cc(NC(=O)[C@@H]2C[C@@H]3OCC[C@@H]3N2)nn1CCCOc1ccc(F)cc1 | [C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C@@H1][C][C@@H1][O][C][C][C@@H1][Ring1][Branch1][N][Ring1][Branch2][=N][N][Ring1][S][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C18CC2OCCC2N1.Cc1cc7nn19.c16ccc(F)cc1.C9CC5.C48=O.N47.O56 |
CHEMBL4940745 | O=C(CCN(CCCN1CCOCC1)c1nc(-c2ccco2)nc2ccccc12)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring2][Branch2][C][C][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][#C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17nc9nc2ccccc12.c18ccc(F)cc1.N16CCOCC1.O=C3CC4.c19ccco1.C5CC6.N457.N38 |
CHEMBL4940746 | O=C(CN1C(=O)CCn2nc(-c3cccc(Cl)c3)cc21)NCCCN1CCCC1=O | [O][=C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][Ring1][N][Ring1][P][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O] | O=C4CN1C(=O)CCn2nc7cc21.c17cccc(Cl)c1.N16CCCC1=O.C5CC6.N45 |
CHEMBL4940747 | COCC1(CNCc2ccc(C(=O)O)cc2)CCC1 | [C][O][C][C][Branch2][Ring1][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][C][C][C][Ring1][S] | c19ccc6cc1.C178CCC1.C6(=O)O.CO3.C37.C48.N45.C59 |
CHEMBL4940748 | Cc1nccn1-c1ccnc(C(=O)NCc2cn(C(C)C)nn2)c1 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=N][Ring1][Branch2][=C][Ring2][Ring1][C] | c18ccnc5c1.Cc1nccn18.c17cn6nn1.C35=O.C6(C)C.N34.C47 |
CHEMBL4940749 | CO[C@H]1CCCN(C(=O)Nc2c(C(F)(F)F)c(C)nn2C)CC1 | [C][O][C@H1][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][C][=N][N][Ring1][#Branch2][C][C][C][Ring2][Ring1][Branch1] | C15CCCN3CC1.c16c7c(C)nn1C.C7(F)(F)F.C34=O.CO5.N46 |
CHEMBL4940750 | COc1cccc(NC(=O)Cn2c(C)ncc(-c3nc(-c4ccccc4)cs3)c2=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=N][C][=C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][O][C][Ring2][Ring1][C][=O][=C][Ring2][Ring1][=N] | n18c(C)ncc9c1=O.c16cccc7c1.c19nc%10cs1.c1%10ccccc1.C5(=O)C8.CO6.N57 |
CHEMBL1305794 | Cn1c(=O)c2c(ncn2CC(=O)OCC(=O)NCc2ccc(Cl)cc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=C][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][O][=O] | Cn1c(=O)c2c(ncn27)n(C)c1=O.c18ccc(Cl)cc1.C7C3=O.C5C4=O.O35.N46.C68 |
CHEMBL1307816 | CC/C(=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O)N1CCCC1 | [C][C][/C][=Branch2][Ring1][O][=C][/C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][=N][=O][N][C][C][C][C][Ring1][Branch1] | C1=4C(=O)CC(C)(C)C3C1=O.CCC=4N1CCCC1.C23=O.O2C |
CHEMBL1307942 | O=S(=O)(Nc1ccc(-c2cn3ccsc3n2)cc1)c1ccc2c(c1)OCCO2 | [O][=S][=Branch1][C][=O][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][C][=C][Ring1][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=S4(=O)c1ccc2c(c1)OCCO2.c16cn2ccsc2n1.c15ccc6cc1.N45 |
CHEMBL1307943 | C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(OC)cc1OC | [C][=C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][C] | c13ccc6cc17.C2(=O)CCC4=O.c1%10cc(C)on1.C93C5=O.C1%11CCCC1.C=CC8.N289.N4%10.N5%11.O6C.O7C |
CHEMBL4941708 | Cc1cnn(C2CN(CC(=O)N3CC(C)OC(C)C3)C2)c1 | [C][C][C][=N][N][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][C][Ring1][#C][C][=Ring2][Ring1][Ring2] | N14CC(C)OC(C)C1.Cc1cnn6c1.C16CN5C1.C5C4=O |
CHEMBL4941709 | C[C@@H](c1ccccc1)n1ccc(NC(=O)c2[nH]nc3c2CCCC3)n1 | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=N][Ring1][P] | c16[nH]nc2c1CCCC2.c18ccccc1.n17ccc5n1.CC78.C46=O.N45 |
CHEMBL4941710 | COc1ccc(C2(NCc3cnn(CC(F)F)c3)CCOCC2)cc1F | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][Branch2][Ring1][C][N][C][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][C][O][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1][F] | c14ccc9cc1F.C159CCOCC1.c18cnn7c1.C7C(F)F.CO4.N56.C68 |
CHEMBL4941711 | COc1ccc2nc(O)c(-c3nc4c(C)cccn4c3Nc3ccc(C)cc3C)cc2c1 | [C][O][C][=C][C][=C][N][=C][Branch1][C][O][C][Branch2][Ring1][=C][C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][C][Ring2][Ring1][#Branch2][=C][Ring2][Ring1][=C] | c15ccc2nc(O)c8cc2c1.c18nc2c(C)cccn2c16.c17ccc(C)cc1C.CO5.N67 |
CHEMBL1307945 | CCC1(CC)Cc2ccccc2C(=C2C(=O)CC(C)(C)CC2=O)N1 | [C][C][C][Branch1][Ring1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch2][Ring1][Ring1][=C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][N][Ring2][Ring1][=Branch1] | C145Cc2ccccc2C=3N1.C1=3C(=O)CC(C)(C)CC1=O.CC4.C5C |
CHEMBL1307946 | COc1ccc(C(=O)CSc2nc(C)cc(O)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][O][=N][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c16nc(C)cc(O)n1.c13ccc5cc1.C5(=O)C4.CO3.S46 |
CHEMBL1307947 | CCOc1cc(C)nc(NCCc2ccc(OC)c(OC)c2)n1 | [C][C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][Ring2] | c14cc(C)nc8n1.c19ccc5c6c1.C7C9.CC3.O34.N78.O5C.O6C |
CHEMBL4941712 | O=C1C[C@H](NS(=O)(=O)c2c(F)cccc2F)CN1C1CC1 | [O][=C][C][C@H1][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][N][Ring1][P][C][C][C][Ring1][Ring1] | S3(=O)(=O)c1c(F)cccc1F.O=C1CC4CN15.C15CC1.N34 |
CHEMBL4941713 | COc1cccc(N(C(=O)c2ccco2)C2CCN(CCC(C)C)CC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][S][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][C][N][Branch1][Branch2][C][C][C][Branch1][C][C][C][C][C][Ring1][O][=C][Ring2][Ring1][=Branch2] | c14cccc6c1.C17CCN5CC1.c18ccco1.C5CC(C)C.N367.C38=O.CO4 |
CHEMBL4941714 | COC(=O)C1CCC(C(=O)NC(C)c2nc(-c3cccnc3)cs2)O1 | [C][O][C][=Branch1][C][=O][C][C][C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O][O][Ring2][Ring1][Branch1] | C17CCC8O1.c19nc%10cs1.c1%10cccnc1.C47=O.C58=O.C69C.CO4.N56 |
CHEMBL4941715 | COc1ccc(C(=O)NCc2ccc(OC3CCCC3)c(OC)c2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][O][C][C][C][C][C][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][=C][C][=C][Ring2][Ring1][Branch2][O][C] | c16ccc%11cc19.c1%12ccc7c8c1.C15CCCC1.C4%11=O.CO6.N4%10.C%10%12.O57.O8C.O9C |
CHEMBL4941716 | Cc1ccccc1CNC(=O)N1CC[C@]2(CC(=O)NC2=O)C1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C@][Branch1][O][C][C][=Branch1][C][=O][N][C][Ring1][=Branch1][=O][C][Ring1][O] | N14CCC2(CC(=O)NC2=O)C1.Cc1ccccc16.C34=O.C56.N35 |
CHEMBL1790794 | CC[C@@H](C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCCCCNC(=O)CCCC[C@@H]1SCC2NC(=O)N[C@@H]21)C(=O)NCc1ccccn1 | [C][C][C@@H1][Branch1][C][C][C@H1][Branch2][=Branch1][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][=Branch1][C][Branch1][C][C][C][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C@@H1][S][C... | C3(=O)C(C(C)C)C(O)C(O)C%10C5.C1%13SCC2NC(=O)NC21.CCC(C)C9C8=O.C6(=O)CCCCC%11.C7(=O)CCCC%13.C15CCCCC1.c14ccccn1.N39.N6%10.N7%11.N8%12.C%124 |
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