ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1371732 | CN(NS(=O)(=O)c1ccc(Cl)cc1)c1cnn(C)c(=O)c1Cl | [C][N][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl] | CN(NS(=O)(=O)c1ccc(Cl)cc1)c1cnn(C)c(=O)c1Cl |
CHEMBL1371733 | CCn1c(SCC(=O)N2CC(C)OC(C)C2)nc2c3ccccc3nc-2c1O | [C][C][N][C][Branch2][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=N][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch2][O] | n16c7nc2c3ccccc3nc-2c1O.N14CC(C)OC(C)C1.C5C4=O.CC6.S57 |
CHEMBL1371734 | COc1ccccc1NC(=O)N1CCCC1C(=O)NCc1ccccc1Cl | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc17.c19ccccc1Cl.N13CCCC18.C23=O.C48=O.CO5.N27.N46.C69 |
CHEMBL1371735 | CCCCCCCC(=O)NC1=NC(=O)C(C)(C)S1 | [C][C][C][C][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][S][Ring1][Branch2] | CCCCCCCC2=O.N2C1=NC(=O)C(C)(C)S1 |
CHEMBL1371736 | CCCCN(C(=O)CSc1nnc(-c2ccccc2OC)n1C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | [C][C][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][Ring1][=N][C][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | c17c(N)n8c(=O)[nH]c1=O.c1%10nnc%11n1C.c1%11ccccc14.c19ccccc1.CCCC5.C3(=O)C6.N357.S6%10.O4C.C89 |
CHEMBL1365189 | CCn1c(N)c(Br)c(=O)[nH]c1=O | [C][C][N][C][Branch1][C][N][=C][Branch1][C][Br][C][=Branch1][C][=O][NH1][C][Ring1][=Branch2][=O] | n12c(N)c(Br)c(=O)[nH]c1=O.CC2 |
CHEMBL4943631 | C[C@@H]1CCC[C@H](C)N1Cc1nc(C2CC2)n[nH]1 | [C][C@@H1][C][C][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][Ring1][Branch2] | CC1CCCC(C)N13.c14nc5n[nH]1.C15CC1.C34 |
CHEMBL1365190 | CCOC(=O)/C(C#N)=C/c1cccc(F)c1 | [C][C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | C=4c1cccc(F)c1.C2(=O)C=4C#N.CC3.O23 |
CHEMBL1365193 | CN(C(=O)CN1C(=O)S/C(=C\c2ccccc2F)C1=O)C1CCS(=O)(=O)C1 | [C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][S][/C][=Branch1][O][=C][\C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][=O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1] | N16C(=O)SC=5C1=O.C=5c1ccccc1F.C14CCS(=O)(=O)C1.C3(=O)C6.CN34 |
CHEMBL4943698 | CNc1nc(C)ccc1C(=O)Nc1cc(C(F)(F)F)n[nH]1 | [C][N][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][NH1][Ring1][=Branch2] | c13nc(C)ccc15.c14cc6n[nH]1.C6(F)(F)F.C25=O.CN3.N24 |
CHEMBL4943699 | COc1ccc(CN2CCNC(=O)[C@@H]2CC(=O)N2CCOCC2)c(C)c1C | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][C][N][C][=Branch1][C][=O][C@@H1][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch2][C] | c14ccc7c(C)c1C.N15CCNC(=O)C16.N13CCOCC1.C6C3=O.CO4.C57 |
CHEMBL1365196 | CN(Cc1ccccc1)C(=O)COC(=O)C1=NNC(=O)CC1 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=N][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1] | C2(=O)C1=NNC(=O)CC1.c16ccccc1.C3(=O)C4.CN35.C56.O24 |
CHEMBL1365323 | COc1cccc(C(=O)Nc2ccc(NC(=O)c3ccco3)c(Cl)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][#C][=C][Ring2][Ring1][Branch2] | c17ccc8c(Cl)c1.c16cccc%10c1.c19ccco1.C4%10=O.C59=O.CO6.N47.N58 |
CHEMBL1161370 | Nc1ccn(C2CCC(COP(=O)(O)OC[C@@H]3CC[C@H](n4ccc(N)nc4=O)O3)O2)c(=O)n1 | [N][C][C][=C][N][Branch2][Ring2][N][C][C][C][C][Branch2][Ring1][P][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][C][C][C@H1][Branch1][=N][N][C][=C][C][Branch1][C][N][=N][C][Ring1][#Branch1][=O][O][Ring1][=N][O][Ring2][Ring1][=Branch2][C][=Branch1][C][=O][N][=Ring2][Ring1][S] | Nc1ccn9c(=O)n1.n1%10ccc(N)nc1=O.C19CCC7O1.O5P(=O)(O)O6.C18CCC%10O1.C57.C68 |
CHEMBL4943751 | COc1ccccc1CNS(=O)(=O)c1c(C)c(C)cc2c(C)c(C(=O)N3CCCC3)oc12 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch1][C][C][=C][C][C][Branch1][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][O][C][Ring2][Ring1][Ring1][=Ring1][=N] | S7(=O)(=O)c1c(C)c(C)cc2c(C)c8oc12.c15ccccc19.N14CCCC1.C48=O.CO5.C69.N67 |
CHEMBL4943752 | CCN(C)c1ccccc1NC(=O)N(CC(F)F)C1CC1 | [C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][C][Ring1][Ring1] | c16ccccc17.C5C(F)F.N46C.C23=O.N358.C18CC1.CC4.N27 |
CHEMBL4943753 | Cc1ccc(C(=O)N(Cc2ccc(F)cc2)C2CCCCC2)cc1NC(=O)c1ccco1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1ccc9cc16.c1%10ccc(F)cc1.C17CCCCC1.c18ccco1.C39=O.N357.C48=O.C5%10.N46 |
CHEMBL4943754 | NCC1CCN(C(=O)c2ccc(Oc3ccc(F)cc3F)cc2)CC1 | [N][C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring1][#C][C][C][Ring2][Ring1][#Branch1] | c16ccc(F)cc1F.C18CCN4CC1.c17ccc5cc1.C47=O.NC8.O56 |
CHEMBL4943755 | CCC(=O)N(Cc1ccc(OC)cc1)Cc1cc2ccc(F)cc2nc1N1CCC(O)CC1 | [C][C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | c19cc2ccc(F)cc2nc17.c18ccc4cc1.N17CCC(O)CC1.CCC3=O.N356.C58.O4C.C69 |
CHEMBL4943756 | N#CC1(NC(=O)c2ccc3ccccc3c2)CCCCC1 | [N][#C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][C][C][C][Ring2][Ring1][Ring1] | c16ccc2ccccc2c1.N#CC15CCCCC1.C46=O.N45 |
CHEMBL1165212 | O=C1S/C(=C\c2ccc(OCc3ccccc3)cc2)C(=O)N1CC(O)(O)C(F)(F)F | [O][=C][S][/C][=Branch2][Ring1][=Branch1][=C][\C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1][C][C][Branch1][C][O][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | O=C1SC=6C(=O)N17.C=6c1ccc5cc1.C7C(O)(O)C(F)(F)F.c18ccccc1.O45.C48 |
CHEMBL1162162 | O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H]4OC(c5ccccc5)O[C@H]43)[C@H]3OC(c4ccccc4)O[C@H]32)c(=O)[nH]1 | [O][=C][C][=C][N][Branch2][Branch2][Ring1][C@@H1][O][C@H1][Branch2][=Branch1][=Branch2][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@@H1][O][C@H1][Branch1][=N][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring... | O6P(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O7.C1%10OC8C2OC%13OC12.C19OC%11C2OC%12OC12.O=c1ccn%10c(=O)[nH]1.n1%11ccc(=O)[nH]c1=O.c1%12ccccc1.c1%13ccccc1.C68.C79 |
CHEMBL1160592 | Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2N)c(=O)[nH]c1=O | [C][C][=C][N][Branch2][Ring1][Branch2][C@@H1][O][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][N][N][C][=Branch1][C][=O][NH1][C][Ring2][Ring1][Ring2][=O] | Cc1cn5c(=O)[nH]c1=O.C15OC4C(O)C1N.O3P(=O)(O)O.C34 |
CHEMBL1877115 | CCOc1ccc(NC(=O)CSc2nnc(C(C)C)n2CC)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][Ring1][Branch2][C][C][C][=C][Ring2][Ring1][Branch1] | c15ccc7cc1.c1%10nnc9n18.C3(=O)C6.C9(C)C.CC4.O45.N37.S6%10.C8C |
CHEMBL4943850 | C[C@@H](Nc1ncnc2c1CN(C)CC2)c1ncccc1F | [C][C@@H1][Branch2][Ring1][Ring1][N][C][=N][C][=N][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][F] | c14ncnc2c1CN(C)CC2.c15ncccc1F.CC35.N34 |
CHEMBL4943851 | CCn1cc(C(=O)N(C2CCCCC2)C2CCCCC2)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][=N][Ring2][Ring1][Branch1] | n17cc6c(C)n1.C14CCCCC1.C15CCCCC1.C36=O.N345.CC7 |
CHEMBL4943852 | Cc1cc(C)nc(O[C@H]2CCN(C(=O)c3sc(C)nc3C)C2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][O][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc5n1.c17sc(C)nc1C.C16CCN4C1.C47=O.O56 |
CHEMBL4943853 | Cc1ccc(N2C(=O)N(Cc3c(C)noc3C)S(=O)(=O)c3cccnc32)cc1F | [C][C][=C][C][=C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][N][Branch1][=N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][O][F] | Cc1ccc(N2C(=O)N4S(=O)(=O)c3cccnc32)cc1F.c15c(C)noc1C.C45 |
CHEMBL1369040 | Cc1n[nH]c(SCC(=O)c2ccc(F)cc2)n1 | [C][C][=N][NH1][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][S] | c14ccc(F)cc1.Cc1n[nH]c5n1.C3C4=O.S35 |
CHEMBL1369041 | COc1ccc(CN2CCN(C(=O)CC(C)C)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | c14ccc6cc1.N15CCN3CC1.C3(=O)CC(C)C.CO4.C56 |
CHEMBL1369042 | COc1ccccc1S(=O)(=O)Cc1ccc(C(=O)NCc2cccnc2)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][#C] | c14ccccc1S(=O)(=O)C7.c17ccc6o1.c18cccnc1.C36=O.CO4.N35.C58 |
CHEMBL1369171 | Cc1sc2nc(COC(=O)c3cccc(OC(F)F)c3)nc(O)c2c1C | [C][C][S][C][=N][C][Branch2][Ring1][#Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][F][F][=C][Ring1][#Branch2][=N][C][Branch1][C][O][=C][Ring2][Ring1][Branch1][C][=Ring2][Ring1][Branch2][C] | Cc1sc2nc8nc(O)c2c1C.c17cccc6c1.O6C(F)F.C47=O.C58.O45 |
CHEMBL4943957 | CCc1cc(C(=O)N2CCC3(CCCCC3)C2)[nH]n1 | [C][C][C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring1][#Branch2][NH1][N][=Ring1][P] | N14CCC2(CCCCC2)C1.c16cc5[nH]n1.C45=O.CC6 |
CHEMBL4943958 | C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)NC1CCS(=O)(=O)CC1 | [C][C@H1][Branch2][Ring1][Ring2][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] | C16CCS(=O)(=O)CC1.c15ccc7cc1.c17ccccc1.CC4C3=O.O45.N36 |
CHEMBL4943959 | CCC[C@H](C)NC(=O)NCc1cc(CC)no1 | [C][C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][Branch1][Ring1][C][C][=N][O][Ring1][#Branch1] | c16cc7no1.CCCC4C.C23=O.N24.N35.C56.C7C |
CHEMBL1369172 | O=C(NCC(c1ccc2c(c1)OCO2)N1CCN(c2ccccc2)CC1)c1ccc(F)c(F)c1 | [O][=C][Branch2][Ring2][#Branch1][N][C][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c18ccc2c(c1)OCO2.c17ccc(F)c(F)c1.N15CCN6CC1.c16ccccc1.C4C58.O=C37.N34 |
CHEMBL1369174 | COc1cc2ccccc2cc1C(=O)NCC(c1cccs1)N(C)C | [C][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Branch1][C][C][C] | c14cc2ccccc2cc17.c18cccs1.C5C68.C37=O.N6(C)C.CO4.N35 |
CHEMBL1369175 | Cc1c(N/C=C2\C(=O)NC(=O)N(Cc3ccccc3)C2=O)c(=O)n(-c2ccccc2)n1C | [C][C][=C][Branch2][Ring1][=N][N][/C][=C][\C][=Branch1][C][=O][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][=C][C] | N4C=C1C(=O)NC(=O)N5C1=O.Cc1c4c(=O)n7n1C.c16ccccc1.c17ccccc1.C56 |
CHEMBL4943976 | CO[C@@](F)(C(=O)Nc1ccc(OC(F)(F)F)cc1)C(F)(F)F | [C][O][C@@][Branch1][C][F][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | C3(F)(C2=O)C(F)(F)F.c15ccc4cc1.O4C(F)(F)F.CO3.N25 |
CHEMBL4943977 | COc1cc(-c2nc(Cn3ccnc3)no2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][=N][O][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc9cc5c16.c19nc8no1.n17ccnc1.CO4.C78.O5C.O6C |
CHEMBL4943978 | Cc1nc(C(=O)N[C@@H](C)C(C)(C)C)c2n1CCCC2 | [C][C][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][=C][N][Ring1][=C][C][C][C][C][Ring1][=Branch1] | Cc1nc5c2n1CCCC2.C4(C)C(C)(C)C.C35=O.N34 |
CHEMBL4943979 | Cc1csc(CNC(=O)N[C@@H](C)c2ccc(OC(F)(F)F)cc2)n1 | [C][C][=C][S][C][Branch2][Ring1][#C][C][N][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][=N][Ring2][Ring1][#Branch1] | c19ccc5cc1.Cc1csc8n1.O5C(F)(F)F.C34=O.C79C.C68.N36.N47 |
CHEMBL4943980 | Cn1cnc2cc(C(=O)N(c3ccc(F)cc3)C3CCCC3)cnc21 | [C][N][C][=N][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][C][Ring1][Branch1][=C][N][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1cnc2cc7cnc21.c15ccc(F)cc1.C16CCCC1.C47=O.N456 |
CHEMBL1371797 | Cc1ccc(C(=O)CSc2nnc(-c3ccco3)o2)o1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][#Branch2][O][Ring2][Ring1][Ring1] | Cc1ccc5o1.c16nnc7o1.c17ccco1.C5(=O)C4.S46 |
CHEMBL1371798 | CSc1ccccc1NC(=O)c1cccs1 | [C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c15ccccc13.c14cccs1.C24=O.CS5.N23 |
CHEMBL1371800 | Cc1ccc(S(=O)(=O)N2CCCC(C(=O)NCc3ccccn3)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc(S6(=O)=O)cc1.N16CCCC7C1.c18ccccn1.C47=O.N45.C58 |
CHEMBL1371801 | Cc1cc2nc(-c3ccc(SCC(=O)N4CCOCC4)nc3)[nH]c2cc1C | [C][C][=C][C][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][S][NH1][C][=Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2][C] | Cc1cc2nc8[nH]c2cc1C.c18ccc7nc1.N15CCOCC1.C6C5=O.S67 |
CHEMBL4943991 | C[C@@H]1CN(CC2CCCCO2)CC(C(N)=O)O1 | [C][C@@H1][C][N][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][=Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][O][Ring1][S] | CC1CN3CC4O1.C15CCCCO1.C4(N)=O.C35 |
CHEMBL4943992 | Cn1cnn(CC(=O)N(c2ccsc2)C2CCCCC2)c1=O | [C][N][C][=N][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | Cn1cnn6c1=O.C15CCCCC1.c14ccsc1.C6C3=O.N345 |
CHEMBL4943993 | CCn1c(=O)[nH]c(=O)c2c(C(=O)N3CCC[C@H]3c3ccc(OC)cc3)cc(C(C)C)nc21 | [C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][=C] | n17c(=O)[nH]c(=O)c2c6cc8nc21.c19ccc5cc1.N14CCCC19.C46=O.C8(C)C.CC7.O5C |
CHEMBL4943994 | Cc1nc(C)c(-c2nc(-c3ccc4oc(-c5ccccc5)nc4c3)no2)s1 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][C][=N][C][Branch2][Ring1][Branch2][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C][=N][O][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch2] | c17ccc2oc8nc2c1.Cc1nc(C)c6s1.c16nc7no1.c18ccccc1 |
CHEMBL1371802 | COc1cccc(OCCNC(=O)Nc2cc(F)c(F)cc2Cl)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][Cl][=C][Ring2][Ring1][=Branch1] | c19cc(F)c(F)cc1Cl.c16cccc7c1.C5C8.C34=O.CO6.O57.N38.N49 |
CHEMBL1371803 | O=C(c1ccncc1)N1N=C(C2CC2)CC1(O)C(F)(F)F | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring1][Branch2][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | O=C3N1N=C(C2CC2)CC14O.c13ccncc1.C4(F)(F)F |
CHEMBL1371804 | COc1cc2nc(S)nc(NCc3cccs3)c2cc1OC | [C][O][C][=C][C][=N][C][Branch1][C][S][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][C][O][C] | c14cc2nc(S)nc7c2cc15.c18cccs1.CO4.N67.C68.O5C |
CHEMBL1371805 | COc1ccc2oc(C(=O)c3ccccc3)c(NC(=O)CN3CCN(C)CC3)c2c1 | [C][O][C][=C][C][=C][O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] | c15ccc2oc8c7c2c1.N16CCN(C)CC1.c19ccccc1.C4(=O)C6.C89=O.CO5.N47 |
CHEMBL1366904 | O=S(=O)(c1ccccc1C(F)(F)F)N1CCC(c2nc(O)c3nnn(Cc4cccc(F)c4)c3n2)CC1 | [O][=S][=Branch1][C][=O][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][Branch2][Ring1][S][C][=N][C][Branch1][C][O][=C][N][=N][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=N][=N][Ring2][Ring1][C][C][C][Ring2][Ring1][Branch2] | c19nc(O)c2nnn6c2n1.O=S5(=O)c1ccccc17.N15CCC9CC1.c18cccc(F)c1.C7(F)(F)F.C68 |
CHEMBL4944017 | CC1(C)C2CCC1(C)C(OC(=O)CN1CCCCCC1)C2 | [C][C][Branch1][C][C][C][C][C][C][Ring1][=Branch1][Branch1][C][C][C][Branch1][S][O][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][C] | CC1(C)C2CCC1(C)C4C2.N15CCCCCC1.C3(=O)C5.O34 |
CHEMBL1367029 | COc1ccc(C2C(C(C)=O)=C(O)C(=O)N2C)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][O][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | C15C(C(C)=O)=C(O)C(=O)N1C.c13ccc5c4c1.CO3.O4C |
CHEMBL1367030 | Oc1ccc2ccccc2c1CN(Cc1c(O)ccc2ccccc12)C1CCCCC1 | [O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][Branch2][Ring1][Ring1][C][C][=C][Branch1][C][O][C][=C][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][C][C][C][C][C][Ring1][=Branch1] | Oc1ccc2ccccc2c16.c17c(O)ccc2ccccc12.C15CCCCC1.N345.C36.C47 |
CHEMBL4944063 | CC(C)c1cc(-n2c(Cl)cncc2=O)ncn1 | [C][C][Branch1][C][C][C][=C][C][Branch1][=N][N][C][Branch1][C][Cl][=C][N][=C][C][Ring1][#Branch1][=O][=N][C][=N][Ring1][=C] | n14c(Cl)cncc1=O.c13cc4ncn1.CC3C |
CHEMBL4944064 | CC(C)c1noc(C(C)N2Cc3ccccc3C(c3ccccc3)C2)n1 | [C][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=N][Ring2][Ring1][#Branch1] | N14Cc2ccccc2C(c2ccccc2)C1.c15noc6n1.CC5C.C46C |
CHEMBL4944065 | CN(C)CC1CCN(c2ccc(NC(=O)C3=COCCC3)cc2)CC1 | [C][N][Branch1][C][C][C][C][C][C][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][O][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][C][Ring2][Ring1][Branch1] | C4(=O)C1=COCCC1.C18CCN6CC1.c16ccc7cc1.CN5C.C58.N47 |
CHEMBL4944066 | CCn1cc(C(CC(=O)NC(C)CCc2ccccc2)c2cccc(Cl)c2)c2ccccc21 | [C][C][N][C][=C][Branch2][Ring2][Ring2][C][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][#C] | n15cc6c2ccccc21.c17cccc(Cl)c1.C67CC3=O.c18ccccc1.C4(C)CC8.CC5.N34 |
CHEMBL1367031 | Cc1ccc(-n2c(O)nc3c(C(N)=O)nc(C(C)C)nc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][Branch1][C][O][=N][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n16c(O)nc2c4nc5nc21.Cc1ccc6cc1.C4(N)=O.C5(C)C |
CHEMBL1367032 | O=C(CSc1ncccc1C(=O)O)c1cccc(C(F)(F)F)c1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | c16ncccc14.c13cccc5c1.O=C3C2.C5(F)(F)F.C4(=O)O.S26 |
CHEMBL1367033 | O=C(CSc1nnc(CNC(=O)c2ccc(F)cc2)o1)NCc1ccccc1 | [O][=C][Branch2][Ring1][=C][C][S][C][=N][N][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccc(F)cc1.c1%11nnc9o1.c1%10ccccc1.O=C3C7.C48=O.S7%11.C59.N45.N36.C6%10 |
CHEMBL1367563 | COc1ccc(C2C3C=CCC(c4ccccc4)C3C(=O)N2Cc2ccccc2)cc1Cl | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][C][C][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N][Cl] | C18C2C=CCC9C2C(=O)N16.c15ccc8cc1Cl.c19ccccc1.c17ccccc1.CO5.C67 |
CHEMBL4944102 | CN(Cc1ccc(Br)c(F)c1)C(=O)C(C)(C)O | [C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][O] | c14ccc(Br)c(F)c1.C2(=O)C(C)(C)O.CN23.C34 |
CHEMBL4944103 | O=C(Cc1nnc(-c2ccccc2)o1)NCc1cccnc1 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15nnc7o1.c17ccccc1.c16cccnc1.O=C3C5.N34.C46 |
CHEMBL4944104 | COCCOc1cc(C(=O)Nc2onc3c2CCCC3)ccn1 | [C][O][C][C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][=C][C][=N][Ring2][Ring1][C] | c18onc2c1CCCC2.c17cc9ccn1.C5C6.C49=O.CO5.O67.N48 |
CHEMBL4944105 | CCCc1cc(N2CCN(C(=O)COc3ccc(F)cc3)CC2)nc2nnc(C)n12 | [C][C][C][C][=C][C][Branch2][Ring1][=N][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P][=N][C][=N][N][=C][Branch1][C][C][N][Ring2][Ring1][O][Ring1][=Branch1] | c18cc7nc2nnc(C)n12.N17CCN4CC1.c16ccc(F)cc1.C4(=O)C5.CCC8.O56 |
CHEMBL4944106 | O=C(Nc1nccnc1C(=O)O)c1ccc(Cl)cc1 | [O][=C][Branch1][#C][N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c13nccnc14.c15ccc(Cl)cc1.O=C25.C4(=O)O.N23 |
CHEMBL4944107 | CC(C)Oc1ccc(F)cc1S(=O)(=O)Nc1ccn(C)c(=O)n1 | [C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][N][=Ring1][Branch2] | c13ccc(F)cc1S4(=O)=O.c15ccn(C)c(=O)n1.CC2C.O23.N45 |
CHEMBL4944108 | Cc1nc(CCNC(=O)N2C[C@H]3C[C@H](O)[C@@H](O)C[C@H]3C2)sc1Cl | [C][C][N][=C][Branch2][Ring1][O][C][C][N][C][=Branch1][C][=O][N][C][C@H1][C][C@H1][Branch1][C][O][C@@H1][Branch1][C][O][C][C@H1][Ring1][Branch2][C][Ring1][O][S][C][=Ring2][Ring1][Branch1][Cl] | N15CC2CC(O)C(O)CC2C1.Cc1nc7sc1Cl.C7C6.C45=O.N46 |
CHEMBL1367564 | COc1cccc(NC(=O)COC(=O)CCCC2=NS(=O)(=O)c3ccccc3N2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][=C][Ring2][Ring1][N] | C4(=O)CCCC1=NS(=O)(=O)c2ccccc2N1.c17cccc8c1.C5(=O)C6.CO7.N58.O46 |
CHEMBL1367565 | NCC(O)c1ccc(O)cc1 | [N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c12ccc(O)cc1.NCC2O |
CHEMBL1367566 | O=C(NNC(=O)C1CC1c1ccccc1)Nc1ccccc1 | [O][=C][Branch2][Ring1][Ring2][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2NNC4=O.c15ccccc1.c13ccccc1.C14CC15.N23 |
CHEMBL1367567 | COc1cccc(C(=O)CSc2nccn2C)c1 | [C][O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][Ring1][S] | c13cccc5c1.c16nccn1C.C5(=O)C4.CO3.S46 |
CHEMBL1367568 | CC(C)C[C@@H](CSc1ccc(Br)cc1)N1CCN(C)CCC1=O | [C][C][Branch1][C][C][C][C@@H1][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][C][C][C][C][C][Ring1][Branch2][=O] | N13CCN(C)CCC1=O.CC(C)CC3C2.c14ccc(Br)cc1.S24 |
CHEMBL4944129 | O=C(NCc1ccccn1)[C@@H]1CNc2ccccc21 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C@@H1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C3C1CNc2ccccc21.c15ccccn1.N34.C45 |
CHEMBL1367570 | CCS(=O)(=O)N1CCCC(C(=O)NCc2ccc3c(c2)OCO3)C1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c18ccc2c(c1)OCO2.N16CCCC7C1.CCS6(=O)=O.C47=O.N45.C58 |
CHEMBL1368375 | COc1ccc(-c2nc3scc(-c4ccccc4)n3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][=C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16nc2scc7n2n1.c15ccc6cc1.c17ccccc1.CO5 |
CHEMBL4944191 | CO[C@@H](C)CS(=O)(=O)Nc1cc(C#N)cc(C)n1 | [C][O][C@@H1][Branch1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][C][#N][=C][C][Branch1][C][C][=N][Ring1][=Branch2] | c14cc(C#N)cc(C)n1.C2(C)CS3(=O)=O.CO2.N34 |
CHEMBL4944192 | Cc1cc(O[C@H]2CCN(C(=O)NCCc3ccccc3)C2)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][#Branch2][O][C@H1][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=N][C][Branch1][C][C][=N][Ring2][Ring1][Branch2] | Cc1cc6nc(C)n1.C17CCN4C1.c19ccccc1.C45=O.C8C9.O67.N58 |
CHEMBL4944194 | Cn1nccc1NC(=O)Cn1ccc(-c2c(F)cccc2F)n1 | [C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][=N] | c16c(F)cccc1F.Cn1nccc14.n15ccc6n1.C3(=O)C5.N34 |
CHEMBL4944195 | CCCC(=O)N1CC2(CCN(C(=O)OC(C)(C)C)CC2)[C@@H]2COC[C@@H]21 | [C][C][C][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][#Branch1][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring2][Ring1][Ring2] | N14CC2(CCN5CC2)C2COCC21.CCCC4=O.C6(C)(C)C.C35=O.O36 |
CHEMBL1368377 | COc1cc(CN2CCNC(=O)C2CC(=O)NCCC2=CCCCC2)cc(OC)c1 | [C][O][C][=C][C][Branch2][Ring1][=N][C][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N] | c14cc5cc9c1.N16CCNC(=O)C18.C7CC1=CCCCC1.C8C3=O.CO4.C69.N37.O5C |
CHEMBL1368506 | CCc1ccc(N(C)S(=O)(=O)c2ccc3[nH]cc(C(=O)NCC4CCCO4)c(=O)c3c2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring2][=N][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][NH1][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][S][=C][Ring2][Ring1][Ring2][C][=C][Ring2][Ring1][#C] | S7(=O)(=O)c1ccc2[nH]cc9c(=O)c2c1.c1%11ccc8cc1.C1%10CCCO1.N78C.C59=O.CC%11.N56.C6%10 |
CHEMBL1368507 | Cc1ccc(NC(=O)/C=C/c2cccc(C(F)(F)F)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | C=5c1cccc6c1.Cc1ccc4cc1.C3(=O)C=5.C6(F)(F)F.N34 |
CHEMBL1368508 | COc1ccccc1CNC(=O)c1[nH]nc2ccccc12 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][NH1][N][=C][C][=C][C][=C][C][=Ring1][=Branch2][Ring1][=Branch1] | c16[nH]nc2ccccc12.c14ccccc17.C36=O.CO4.C57.N35 |
CHEMBL4944247 | Cn1c(-c2ccc(-c3ccccc3)cc2)cn2cc(-c3cccc(Br)c3)nc12 | [C][N][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][=C][N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][O][Ring1][N] | Cn1c4cn2cc5nc12.c14ccc6cc1.c15cccc(Br)c1.c16ccccc1 |
CHEMBL1368509 | COc1ccccc1OCCNC(=O)CC(NC(C)=O)c1ccccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc16.C2(=O)CC89.c19ccccc1.C4C7.C3(C)=O.CO5.O46.N27.N38 |
CHEMBL1368510 | O=C(Cn1cc(SCc2cccc(Cl)c2)c2ccccc21)N1CCCCC1 | [O][=C][Branch2][Ring1][#C][C][N][C][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][C][N][C][C][C][C][C][Ring1][=Branch1] | n15cc7c2ccccc21.c16cccc(Cl)c1.N13CCCCC1.O=C3C5.S47.C46 |
CHEMBL1369453 | Cc1ccccc1CSCCC(=O)NCCc1ccccc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccccc16.c17ccccc1.C5CC2=O.C3C7.C46.S45.N23 |
CHEMBL1369454 | Cc1ccc(NC(=O)Cn2c(=O)oc3ccccc32)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2][C] | n16c(=O)oc2ccccc21.Cc1ccc5cc1C.C4(=O)C6.N45 |
CHEMBL4944296 | Cc1noc(C)c1C(=O)NC[C@H]1COc2ccccc2O1 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C@H1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C16COc2ccccc2O1.Cc1noc(C)c15.C35=O.N34.C46 |
CHEMBL1369455 | COc1ccc(C(=O)NC(=O)CSc2nnc(-c3ccco3)n2-c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | c16ccc8cc1.c1%10nnc%11n19.c19ccccc1.c1%11ccco1.C5(=O)C7.C48=O.CO6.N45.S7%10 |
CHEMBL1369456 | CCc1ccc(N2C(=O)CC(NNc3nc4ccccc4s3)C2=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][Branch1][S][N][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][P][=O][C][=C][Ring2][Ring1][Branch2] | N16C(=O)CC(NNc2nc3ccccc3s2)C1=O.c15ccc6cc1.CC5 |
CHEMBL1234354 | COc1ccc(-c2cc3c(C)nc(N)nc3n([C@H]3CC[C@H](OCCO)CC3)c2=O)cn1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][=C][C][=C][Branch1][C][C][N][=C][Branch1][C][N][N][=C][Ring1][Branch2][N][Branch1][#C][C@H1][C][C][C@H1][Branch1][Branch1][O][C][C][O][C][C][Ring1][#Branch2][C][Ring2][Ring1][=Branch1][=O][C][=N][Ring2][Ring1][=N] | c18cc2c(C)nc(N)nc2n7c1=O.c15ccc8cn1.C17CCC6CC1.C4CO.CO5.O46 |
CHEMBL1370634 | CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccccc1OC(F)F)n2CCOC | [C][C][C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][N][Ring1][#C][C][C][O][C] | n15c(=O)[nH]c(=O)c2c1nc7n26.c17ccccc14.O4C(F)F.CCC5.C6C3.O3C |
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