ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4941988 | CCn1c2c(c(=O)n3ncc(C(=O)NCC4CCN(CCc5ccc(OC)cc5)CC4)c13)CN(Cc1ccc(OC)cc1)CC2 | [C][C][N][C][=C][Branch2][Ring2][P][C][=Branch1][C][=O][N][N][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][#C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring1][S][=C][Ring2][Ring1][=C][Ring2][Ring1][=Branch2][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O... | n1%15c2c(c(=O)n3ncc%14c13)CN%13CC2.C1%16CCN%12CC1.c17ccc9cc1.c18ccc%10cc1.C6%14=O.C%12C7.CC%15.N6%11.C%11%16.O9C.C%138.O%10C |
CHEMBL4941989 | COc1cncnc1NC(=O)N1CCN(c2c(F)cccc2F)CC1 | [C][O][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][=C] | c17c(F)cccc1F.c15cncnc16.N14CCN7CC1.C34=O.CO5.N36 |
CHEMBL1369623 | Cc1ccccc1Nc1cc(C)c2c(O)cccc2n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][C][=C][C][Ring1][#Branch1][=N][Ring1][N] | c13cc(C)c2c(O)cccc2n1.Cc1ccccc14.N34 |
CHEMBL1369749 | CCc1ccc2[nH]c3nc(SCc4nnc(-c5ccc(C)cc5)o4)nnc3c2c1 | [C][C][C][=C][C][=C][NH1][C][=N][C][Branch2][Ring1][#Branch1][S][C][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N][=N][N][=C][Ring2][Ring1][Ring2][C][Ring2][Ring1][#Branch1][=C][Ring2][Ring1][O] | c18ccc2[nH]c3nc9nnc3c2c1.c1%10ccc(C)cc1.c17nnc%10o1.CC8.S69.C67 |
CHEMBL1369750 | CCCOc1ccccc1N=C(NC(=O)Nc1ccc(Cl)cc1)Nc1nc(C)cc(C)n1 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c15ccccc1N=C(N2)N6.c16nc(C)cc(C)n1.c17ccc(Cl)cc1.CCC4.C23=O.O45.N37 |
CHEMBL4942057 | Cc1cc(C)nc(CNC(=O)N2CCC[C@@H]2C(N)=O)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][C@@H1][Ring1][Branch1][C][Branch1][C][N][=O][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc7n1.N14CCCC16.C34=O.C6(N)=O.C57.N35 |
CHEMBL4942058 | COC(=O)c1c(Cl)c(C2CC2)nc2c1c(C)nn2-c1ccccc1F | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][Ring1][#Branch2][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14c(Cl)c6nc2c1c(C)nn25.c15ccccc1F.C34=O.C16CC1.CO3 |
CHEMBL4942059 | CC(=O)N1CCC[C@H]1C(=O)NC(C)Cn1cccn1 | [C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | N12CCCC15.n16cccn1.C4(C)C6.CC2=O.C35=O.N34 |
CHEMBL1370888 | COc1cc2cc(CN(CCO)S(=O)(=O)c3ccccc3Cl)c(O)nc2cc1OC | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Branch1][C][O][N][=C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2][O][C] | c14cc2cc9c(O)nc2cc15.S8(=O)(=O)c1ccccc1Cl.N678.C7CO.CO4.C69.O5C |
CHEMBL1370889 | COc1cc(OC)cc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Branch2] | c15cc6cc8c1.c17ccccc19.N14CCCC1.C38=O.C49=O.CO5.O6C.N37 |
CHEMBL1370890 | Cc1ccc(OCC(=O)Nc2ccccc2F)cc1C | [C][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C][C] | Cc1ccc5cc1C.c16ccccc1F.C4C3=O.O45.N36 |
CHEMBL1370891 | C[C@]12CCC3c4ccc(O)cc4CCC3C1CCC2OC(=O)CCC1CCCC1 | [C][C@][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][C][Ring1][O][C][Ring1][#C][C][C][C][Ring2][Ring1][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1] | CC12CCC3c4ccc(O)cc4CCC3C1CCC26.C5(=O)CC7.C17CCCC1.O56 |
CHEMBL1370892 | CCCCCC(=O)N1CCCC1 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1] | CCCCCC2=O.N12CCCC1 |
CHEMBL4942117 | C#CCCCCC(=O)Nc1ncccc1Cl | [C][#C][C][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl] | C#CCCCCC2=O.c13ncccc1Cl.N23 |
CHEMBL4942118 | Cc1nnc(C2(c3ccc(Cl)cc3)CCOCC2)o1 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][O][Ring2][Ring1][C] | C145CCOCC1.c15ccc(Cl)cc1.Cc1nnc4o1 |
CHEMBL4942119 | CC(C)n1cc(S(=O)(=O)Nc2cc(F)ccc2Cl)c2cccnc21 | [C][C][Branch1][C][C][N][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n15cc(S3(=O)=O)c2cccnc21.c14cc(F)ccc1Cl.CC5C.N34 |
CHEMBL1370893 | COc1cc(/C=C(\NC(C)=O)C(=O)Nc2cccc(O)c2)ccc1OC(C)=O | [C][O][C][=C][C][Branch2][Ring1][O][/C][=C][Branch1][#Branch1][\N][C][Branch1][C][C][=O][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][=Branch1][O][C][Branch1][C][C][=O] | c16cc(C=9)ccc17.c18cccc(O)c1.C=9(N4)C5=O.C4(C)=O.C3(C)=O.CO6.N58.O37 |
CHEMBL1371645 | Cc1ccccc1Nc1c(-c2cccs2)nc2cccc(C)n12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][C][=C][C][=C][Branch1][C][C][N][Ring1][#C][Ring1][#Branch1] | c13c5nc2cccc(C)n12.Cc1ccccc14.c15cccs1.N34 |
CHEMBL1371646 | CCOc1ccccc1C(=O)OCC(=O)Nc1ccc(OC(F)F)cc1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c16ccccc19.c18ccc7cc1.C5C3=O.O7C(F)F.C29=O.CC4.O46.O25.N38 |
CHEMBL4942189 | Cc1ccc(S(=O)(=O)N2CCC[C@H](C3OCCO3)C2)c(Cl)c1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Branch2][C][O][C][C][O][Ring1][Branch1][C][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][Branch1] | Cc1ccc(S4(=O)=O)c(Cl)c1.N14CCCC5C1.C15OCCO1 |
CHEMBL4942191 | CN(C)[C@H]1CN(C(=O)c2cccc(-c3ccc(-c4ccno4)cc3)c2)C[C@@H]1O | [C][N][Branch1][C][C][C@H1][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][C][=C][C][=N][O][Ring1][Branch1][C][=C][Ring1][O][=C][Ring1][P][C][C@@H1][Ring2][Ring1][Branch2][O] | C16CN5CC1O.c17cccc9c1.c19ccc8cc1.c18ccno1.CN6C.C57=O |
CHEMBL4942192 | CN(C)c1ccc(C(=O)N[C@H]2C[C@H]3C(=O)NC[C@@H](CCC(=O)NCc4ccccc4)N3C2)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring2][#Branch2][C][=Branch1][C][=O][N][C@H1][C][C@H1][C][=Branch1][C][=O][N][C][C@@H1][Branch1][P][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][C][=C][Ring2][Ring1][#C] | C19CC2C(=O)NCC%11N2C1.c18ccc%10cc1.c1%12ccccc1.C%11CC6=O.CN8C.C5%10=O.N59.N67.C7%12 |
CHEMBL4942193 | O=C1CC[C@@H](C(=O)Nc2cccc(Cn3cnc4ccccc43)c2)N1 | [O][=C][C][C][C@@H1][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=C][Ring1][S][N][Ring2][Ring1][Branch2] | n18cnc2ccccc21.c16cccc9c1.O=C1CCC7N1.C57=O.N56.C89 |
CHEMBL4942194 | CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)NC3CCCCC3)CC2)c1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][S][C][=Ring2][Ring1][Branch2][C] | c19[nH]c(C)c%10c1C.N15CCC%11CC1.C18CCCCC1.C%11C6=O.C49=O.C5%10=O.CC7.O47.N68 |
CHEMBL4942195 | C[C@@H]1CCC[C@H](C)N1C(=O)CCc1nnc(Cc2cccc(C(F)(F)F)c2)o1 | [C][C@@H1][C][C][C][C@H1][Branch1][C][C][N][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=N][N][=C][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][O][Ring1][S] | CC1CCCC(C)N13.c16cccc7c1.c14nnc5o1.C3(=O)CC4.C7(F)(F)F.C56 |
CHEMBL4942196 | COCCc1nnc2n1CC1CCC(C2)N1C(=O)CCc1ccccc1 | [C][O][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Branch1][Ring2][C][Ring1][Branch2][N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nnc2n1CC1CCC(C2)N13.c16ccccc1.C3(=O)CC6.C4C5.CO4 |
CHEMBL1371048 | COc1ccc(NC(=O)N(Cc2cc3cc(OC)c(OC)cc3nc2O)CC2CCCO2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][=C][Ring1][=C][O][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring2][Ring1][S] | c15cc2cc8c9cc2nc1O.c17ccc%12cc1.C1%13CCCO1.C46=O.N6%10%11.CO7.N4%12.C%105.O8C.O9C.C%11%13 |
CHEMBL1371049 | CCn1c(S)nnc1-c1ccc(Cl)cc1 | [C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | n12c3nnc1S.c13ccc(Cl)cc1.CC2 |
CHEMBL1371050 | NC(COc1ccc(Cl)cc1Cl)=NO | [N][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][O] | c13ccc(Cl)cc1Cl.NC(C2)=NO.O23 |
CHEMBL1371051 | O=C(COc1ccc(S(=O)(=O)N2CCCC2)cc1)NCc1cccnc1 | [O][=C][Branch2][Ring1][O][C][O][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15ccc(S7(=O)=O)cc1.c18cccnc1.N17CCCC1.O=C3C4.O45.N36.C68 |
CHEMBL1371052 | CN(c1ccc(C(=O)NCCSCc2ccco2)cc1)S(C)(=O)=O | [C][N][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][S][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][C][S][Branch1][C][C][=Branch1][C][=O][=O] | c18ccc9cc1.c1%10ccco1.S7(C)(=O)=O.CN78.C39=O.C4C5.N34.S56.C6%10 |
CHEMBL4942259 | CCN(C(=O)c1cccn1C1CCCC1)[C@@H](C)CS(C)(=O)=O | [C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C@@H1][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | C4(C)CS(C)(=O)=O.c15cccn16.C16CCCC1.N234.C25=O.CC3 |
CHEMBL4942260 | O=S1(=O)CCCN(CCOc2cc(Cl)cc(Cl)c2)CC1 | [O][=S][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | O=S1(=O)CCCN5CC1.c14cc(Cl)cc(Cl)c1.C5C3.O34 |
CHEMBL4942261 | COc1cc2c(cc1OC)CN(C(=O)CNc1nc(C)cc(C)n1)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1] | c14cc2c(cc15)CN3CC2.c17nc(C)cc(C)n1.C3(=O)C6.CO4.O5C.N67 |
CHEMBL1371053 | CCOC(=O)C1=C(C)NC(=O)NC1c1cccs1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][S][Ring1][Branch1] | C2(=O)C1=C(C)NC(=O)NC14.c14cccs1.CC3.O23 |
CHEMBL1371054 | Cc1cc(C)nc(N2CCCC(C(=O)NCCC3=CCCCC3)C2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch2][N][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1][C][Ring1][P][=N][Ring2][Ring1][Branch2] | Cc1cc(C)nc6n1.C5CC1=CCCCC1.N16CCCC7C1.C47=O.N45 |
CHEMBL1371055 | Cc1cc(NC(=O)CSc2nc3c(c(-c4cccnc4)c2C#N)CCC3)no1 | [C][C][=C][C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][P][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][N][C][#N][C][C][C][Ring1][#C][=N][O][Ring2][Ring1][O] | c18nc2c(c9c1C#N)CCC2.Cc1cc7no1.c19cccnc1.C5(=O)C6.N57.S68 |
CHEMBL1364158 | COC(=O)c1sccc1NC(=O)Nc1ccc(F)cc1F | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c16ccc(F)cc1F.c17sccc15.C27=O.C34=O.CO2.N35.N46 |
CHEMBL4942318 | COC1CCN(C(=O)N[C@H]2COc3c2ccc(Cl)c3Cl)CC1 | [C][O][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][O][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][C][Ring2][Ring1][Ring2] | N5C1COc2c1ccc(Cl)c2Cl.C16CCN4CC1.C45=O.CO6 |
CHEMBL4942319 | CCCN(CC(=O)N1CCn2cccc2[C@H]1c1cccc(Oc2ccccc2)c1)C(=O)Nc1cccc(C)c1 | [C][C][C][N][Branch2][Ring2][=Branch1][C][C][=Branch1][C][=O][N][C][C][N][C][=C][C][=C][Ring1][Branch1][C@H1][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | N13CCn2cccc2C1c1cccc6c1.c1%10cccc(C)c1.c17ccccc1.C9C3=O.CCC8.N489.C45=O.O67.N5%10 |
CHEMBL1365471 | Cc1c(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)C2c2ccccn2)cnn1-c1ccccc1 | [C][C][=C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=N][N][Ring2][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | C5(=O)C1=C(O)C(=O)N6C18.Cc1c5cnn17.N14CCOCC1.c18ccccn1.c17ccccc1.C6C4 |
CHEMBL1365472 | COc1cc([C@@H]2C[C@H]3CN(c4ccccc4)C(=O)[C@]34CCCN24)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][S][C@@H1][C][C@H1][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@][Ring1][N][C][C][C][N][Ring2][Ring1][C][Ring1][Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O][C] | C19CC2CN8C(=O)C23CCCN13.c15cc9cc6c17.c18ccccc1.CO5.O6C.O7C |
CHEMBL1365473 | COC(=O)c1ccccc1Nc1cc(C)nc2nc(C)nn12 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][Branch1][C][C][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][O][Ring1][=Branch1] | c14cc(C)nc2nc(C)nn12.c16ccccc15.C36=O.CO3.N45 |
CHEMBL4942387 | c1ccn2cc(Cn3ccnc3-c3ccncc3)nc2c1 | [C][C][=C][N][C][=C][Branch1][P][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][P][C][=Ring2][Ring1][Branch1] | c1ccn2cc5nc2c1.n14ccnc16.c16ccncc1.C45 |
CHEMBL4942388 | Cc1cc(CN2CCCC2)cc(-c2ccc(C(=O)N3CC(O)C3)cc2)c1 | [C][C][=C][C][Branch1][=Branch2][C][N][C][C][C][C][Ring1][Branch1][=C][C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][Ring1][Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch2] | Cc1cc7cc8c1.c18ccc6cc1.N15CCCC1.N14CC(O)C1.C46=O.C57 |
CHEMBL4942389 | Cc1cnc(C)c(-c2cccc(-c3ccn(C[C@H]4CCCN(C)C4)n3)c2)n1 | [C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring2][C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][C][=C][N][Branch1][=N][C][C@H1][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][N][=Ring1][=N][=C][Ring2][Ring1][Ring1][=N][Ring2][Ring1][#Branch2] | Cc1cnc(C)c7n1.c17cccc8c1.C16CCCN(C)C1.c18ccn5n1.C56 |
CHEMBL4942390 | CCOc1cccc(CCNC(=O)N2CCCC3CN(C)CCC32)c1 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][=Branch1] | N15CCCC2CN(C)CCC21.c17cccc9c1.C9C8.C45=O.CC6.O67.N48 |
CHEMBL4942391 | Cc1cccc(NC(=O)CN2CCn3nnc(-c4nc(-c5ccccc5)no4)c3C2=O)c1C | [C][C][=C][C][=C][C][Branch2][Ring2][#Branch2][N][C][=Branch1][C][=O][C][N][C][C][N][N][=N][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][S][C][Ring2][Ring1][Ring2][=O][=C][Ring2][Ring1][#C][C] | N18CCn2nnc9c2C1=O.Cc1cccc7c1C.c19nc%10no1.c1%10ccccc1.C6(=O)C8.N67 |
CHEMBL1365477 | O=C(CCC1N=C2c3ccccc3N=C(SCc3cccc(Cl)c3)N2C1=O)NCc1cccs1 | [O][=C][Branch2][Ring2][Branch2][C][C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=C][S][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | C17N=C2c3ccccc3N=C(S6)N2C1=O.c19cccc(Cl)c1.O=C4CC7.c18cccs1.C69.N45.C58 |
CHEMBL4942444 | CCOc1ccccc1-c1ncnc2c(C)csc12 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=N][C][C][Branch1][C][C][=C][S][C][Ring1][#Branch2][=Ring1][=Branch1] | c15ncnc2c(C)csc12.c14ccccc15.CC3.O34 |
CHEMBL4942445 | C1CC(c2nnc(NC[C@H]3CCCO3)o2)C1 | [C][C][C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][N][C][C@H1][C][C][C][O][Ring1][Branch1][O][Ring1][N][C][Ring1][S] | c17nnc5o1.C16CCCO1.C1CC7C1.N45.C46 |
CHEMBL4942446 | O=C(Nc1c[nH]nc1-c1ccccc1)c1ccc2c(c1)C(=O)N(C[C@H]1CCCO1)C2=O | [O][=C][Branch1][P][N][C][=C][NH1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C@H1][C][C][C][O][Ring1][Branch1][C][Ring1][=N][=O] | c15ccc2c(c1)C(=O)N6C2=O.c14c[nH]nc18.c18ccccc1.C17CCCO1.O=C35.N34.C67 |
CHEMBL1366911 | CC(C)c1ccc(NC(=O)COC(=O)c2cc(O)nc3ccccc23)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=N][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c18cc(O)nc2ccccc12.c19ccc7cc1.C5(=O)C6.CC9C.C48=O.N57.O46 |
CHEMBL1366913 | O=C(c1ccc(Cl)cc1)c1oc2ccccc2c1CS(=O)(=O)c1ccccc1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13oc2ccccc2c15.C5S(=O)(=O)c1ccccc1.c14ccc(Cl)cc1.O=C34 |
CHEMBL1367035 | O=C(CSc1nnc(-c2cccc(S(=O)(=O)N3CCCC3)c2)n1-c1ccccc1)Nc1ccc(C(=O)O)cc1 | [O][=C][Branch2][Ring2][=C][C][S][C][=N][N][=C][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][N][Ring2][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1... | c1%11cccc(S6(=O)=O)c1.c1%10nnc%11n19.c17ccc8cc1.c19ccccc1.N16CCCC1.O=C4C5.C8(=O)O.S5%10.N47 |
CHEMBL1367036 | CC(=O)OCCn1c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21 | [C][C][=Branch1][C][=O][O][C][C][N][C][=N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][Ring1][Branch2][=N][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Ring2][Ring1][C] | n15c2nc(=O)[nH]c(=O)c-2nc2cc(C)c(C)cc21.CC3=O.C4C5.O34 |
CHEMBL1367037 | Cn1c(=O)c2c(-c3ccc(Cl)cc3)n(Cc3ccccc3)cc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][N][Branch1][C][C][C][Ring2][Ring1][=Branch2][=O] | Cn1c(=O)c2c6n4cc2n(C)c1=O.c16ccc(Cl)cc1.c15ccccc1.C45 |
CHEMBL1367039 | Cc1cc(C(=O)COc2ccc(Br)cc2F)c(C)n1C1CC1 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][=C][Branch1][C][C][N][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | Cc1cc5c(C)n16.c14ccc(Br)cc1F.C5(=O)C3.C16CC1.O34 |
CHEMBL4942522 | C[C@H]1CN(Cc2nnc(C(C)(C)C)o2)Cc2c[nH]nc21 | [C][C@H1][C][N][Branch2][Ring1][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][O][Ring1][=Branch2][C][C][=C][NH1][N][=C][Ring1][Branch1][Ring2][Ring1][Ring1] | CC1CN3Cc2c[nH]nc21.c14nnc5o1.C5(C)(C)C.C34 |
CHEMBL4942523 | O=C(Nc1nnc(C2CC2)s1)[C@@H]1Cc2ccccc2O1 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][Ring1][Branch2][C@@H1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | C15Cc2ccccc2O1.c14nnc6s1.O=C35.C16CC1.N34 |
CHEMBL4942524 | CCCn1cnc2cc(-c3noc(Cc4cccc(F)c4)n3)ccc21 | [C][C][C][N][C][=N][C][=C][C][Branch2][Ring1][=Branch1][C][=N][O][C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][=Branch1] | n15cnc2cc8ccc21.c17cccc(F)c1.c18noc6n1.CCC5.C67 |
CHEMBL1368387 | COc1ccccc1N=C(S)N(Cc1cccnc1)Cc1ccco1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][S][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c12ccccc1N=C(S)N34.c16cccnc1.c15ccco1.CO2.C36.C45 |
CHEMBL1368515 | Cc1ccc(C(=O)N(C)c2nnc(-c3ccncc3)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.c15nnc7s1.c17ccncc1.C46=O.N45C |
CHEMBL4942586 | Cc1ccc2occ(CC(=O)N[C@H]3CCC(=O)N[C@@H]3c3ccnn3C(C)C)c2c1 | [C][C][=C][C][=C][O][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C@H1][C][C][C][=Branch1][C][=O][N][C@@H1][Ring1][#Branch1][C][=C][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][Branch2][=C][Ring2][Ring1][N] | Cc1ccc2occ7c2c1.C15CCC(=O)NC18.c18ccnn16.C7C4=O.C6(C)C.N45 |
CHEMBL4942587 | O=C(O)c1c(F)cccc1-c1cccc2cccnc12 | [O][=C][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2cccnc12.c13c4cccc1F.O=C3O |
CHEMBL1368518 | COc1ccc(Cl)cc1N1C(=O)C2CCCN2C1c1cccc(F)c1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | N14C(=O)C2CCCN2C15.c13ccc(Cl)cc14.c15cccc(F)c1.CO3 |
CHEMBL1368519 | Cc1ccc2sc(-c3ccc(NC(=O)/C=C\C(=O)O)cc3)nc2c1 | [C][C][=C][C][=C][S][C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][/C][=C][\C][=Branch1][C][=O][O][C][=C][Ring1][=C][=N][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1ccc2sc7nc2c1.c17ccc5cc1.C4(=O)C=6.C=6C(=O)O.N45 |
CHEMBL1368520 | CCCCc1ccc(NC(=O)CSC2=NN3CCCC(=O)N=C3S2)cc1 | [C][C][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][C][C][C][C][=Branch1][C][=O][N][=C][Ring1][Branch2][S][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | S5C1=NN2CCCC(=O)N=C2S1.c17ccc6cc1.CCCC7.C4(=O)C5.N46 |
CHEMBL1368521 | CC(O)[C@H]1CNC(=O)C(=O)N1CCCCC1CCCCC1 | [C][C][Branch1][C][O][C@H1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][C][C][C][C][C][C][C][Ring1][=Branch1] | C13CNC(=O)C(=O)N12.C14CCCCC1.C2CCC4.CC3O |
CHEMBL4942639 | Cc1ccc(-c2ccc(C)nn2)c(-n2cccn2)c1 | [C][C][=C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1ccc4c3c1.c14ccc(C)nn1.n13cccn1 |
CHEMBL4942640 | COCc1cc(-c2c(C#N)c(N)nc3c2N2CCC3CC2)ccc1OC | [C][O][C][C][=C][C][Branch2][Ring1][#Branch2][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][C][=C][Ring1][=Branch2][N][C][C][C][Ring1][=Branch1][C][C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Branch1][O][C] | c17c(C#N)c(N)nc2c1N1CCC2CC1.c16cc7ccc15.CO4.C46.O5C |
CHEMBL4942641 | Cc1nc(CC(=O)N2CCCc3cc(Cl)cc(Cl)c32)cs1 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][N][=C][S][Ring2][Ring1][Ring2] | N14CCCc2cc(Cl)cc(Cl)c21.Cc1nc5cs1.C5C4=O |
CHEMBL4942642 | O=C(N[C@H](C(=O)O)C1CC1)c1nc(C2CC2)n(-c2ccccc2)n1 | [O][=C][Branch1][#C][N][C@H1][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][Ring1][Ring1][C][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][=C] | c15nc8n7n1.c17ccccc1.C46C(=O)O.O=C35.C16CC1.C18CC1.N34 |
CHEMBL1370430 | CC(=O)OCC1(C)CN(c2ccccc2)N(C(=O)c2ccc(C(C)(C)C)cc2)C1=O | [C][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][C][Ring2][Ring1][Branch2][=O] | C17(C)CN(c2ccccc2)N4C1=O.c16ccc8cc1.C8(C)(C)C.CC3=O.C46=O.O35.C57 |
CHEMBL1370431 | Cc1ccc(C(=O)NCCNC(=O)COc2ccc(C)c(C)c2)cn1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Branch2] | c16ccc(C)c(C)c1.Cc1ccc9cn1.C4(=O)C5.C39=O.C7C8.N37.N48.O56 |
CHEMBL1370432 | COC(=O)c1ccccc1NC(=O)c1sc(Cl)nc1C | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][Branch1][C][Cl][=N][C][=Ring1][=Branch1][C] | c16ccccc14.c15sc(Cl)nc1C.C26=O.C35=O.CO2.N34 |
CHEMBL1370434 | CC(C)c1nc(-c2ccccc2)c(-c2ccccc2)[nH]1 | [C][C][Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][P] | c13nc4c5[nH]1.c14ccccc1.c15ccccc1.CC3C |
CHEMBL4942707 | COc1ccc(/C=C/CN2CC[C@](C)(O)[C@@H](O)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][/C][=C][/C][N][C][C][C@][Branch1][C][C][Branch1][C][O][C@@H1][Branch1][C][O][C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | N14CCC(C)(O)C(O)C1.c13ccc(C=5)cc1.C=5C4.CO3 |
CHEMBL4942708 | CCN1CCC[C@H](NC(=O)c2cccc(OCc3ccc(F)cc3)c2)C1 | [C][C][N][C][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][#C][C][Ring2][Ring1][Branch2] | N17CCCC8C1.c19cccc6c1.c1%10ccc(F)cc1.C49=O.CC7.N48.O56.C5%10 |
CHEMBL1370435 | Cc1nc(Cl)sc1C(=O)Nc1ccc(C(C)(C)C)cc1 | [C][C][N][=C][Branch1][C][Cl][S][C][=Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | Cc1nc(Cl)sc14.c13ccc5cc1.C5(C)(C)C.C24=O.N23 |
CHEMBL1370437 | CCc1cc2c(=O)c(-c3ccc4c(c3)OCCO4)coc2cc1OC(=O)c1ccco1 | [C][C][C][=C][C][C][=Branch1][C][=O][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][O][C][=Ring1][P][C][=C][Ring2][Ring1][Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c18cc2c(=O)c9coc2cc16.c19ccc2c(c1)OCCO2.c17ccco1.C57=O.CC8.O56 |
CHEMBL1371136 | CC1CCC(N2CC(=O)N(Cc3ccc4c(c3)OCO4)C(c3ccc(F)cc3)C2=O)CC1 | [C][C][C][C][C][Branch2][Ring2][=N][N][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][Branch2][=O][C][C][Ring2][Ring1][#C] | N17CC(=O)N5C8C1=O.c16ccc2c(c1)OCO2.CC1CCC7CC1.c18ccc(F)cc1.C56 |
CHEMBL4942790 | c1nc2c(c(Oc3ccc(-c4nnco4)cc3)n1)CCCC2 | [C][=N][C][=C][Branch2][Ring1][O][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][C][C][C][C][C][Ring2][Ring1][Ring2] | c1nc5c2c(n1)CCCC2.c16ccc7cc1.c17nnco1.O56 |
CHEMBL4942791 | Cc1nc(CN2C[C@@](C)(c3ccccc3)CCC2=O)n[nH]1 | [C][C][=N][C][Branch2][Ring1][Branch2][C][N][C][C@@][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][=N][=O][=N][NH1][Ring2][Ring1][Ring2] | N14CC6(C)CCC1=O.Cc1nc5n[nH]1.c16ccccc1.C45 |
CHEMBL4942793 | O=C(Cn1cnc2cc3c(cc21)OCCCO3)N1CCc2ccccc21 | [O][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][O][C][C][C][O][Ring1][=Branch2][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2cc3c(cc21)OCCCO3.N14CCc2ccccc21.O=C4C5 |
CHEMBL4942794 | Cc1cc(C)c2c(C(=O)N3CCCC3)cc(-c3cnc(C(C)C)nc3)nc2c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][C][Branch1][S][C][=C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][N][=C][Ring1][=Branch2][=N][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][O] | Cc1cc(C)c2c5cc7nc2c1.c17cnc6nc1.N14CCCC1.C45=O.C6(C)C |
CHEMBL1371154 | COc1ccc(C)cc1NS(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C] | S4(=O)(=O)c1ccc2c(c1)n(C)c(=O)n2C.c13ccc(C)cc15.CO3.N45 |
CHEMBL1371155 | Nc1cccc(C(=O)Nc2ccc(N)cc2Cl)c1 | [N][C][=C][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Cl][=C][Ring1][P] | c14ccc(N)cc1Cl.Nc1cccc5c1.C35=O.N34 |
CHEMBL1371157 | CCn1c(SCC(=O)N2CCCCC2C)nc2c1c(=O)n(C)c(=O)n2C | [C][C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=N][C][=C][Ring1][S][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n15c6nc2c1c(=O)n(C)c(=O)n2C.N13CCCCC1C.C4C3=O.CC5.S46 |
CHEMBL1371158 | CCOC(=O)C1C(c2cccs2)NC(=O)NC1(O)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Ring1][N][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | C15C7NC(=O)NC16O.c17cccs1.C6(F)(F)F.C35=O.CC4.O34 |
CHEMBL1371159 | CC(=O)Nc1nc2n(n1)C(c1ccc(Cl)cc1)C=C(C)N2 | [C][C][=Branch1][C][=O][N][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Branch1][C][C][N][Ring1][#C] | c14nc2n(n1)C(c1ccc(Cl)cc1)C=C(C)N2.CC3=O.N34 |
CHEMBL1371160 | CC(C)=NOCc1cccc(-c2cc(-c3ccccc3)no2)c1 | [C][C][Branch1][C][C][=N][O][C][C][=C][C][=C][C][Branch2][Ring1][C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O][=C][Ring1][P] | c15cccc6c1.c16cc7no1.c17ccccc1.CC(C)=NO4.C45 |
CHEMBL1371161 | O=S(=O)(c1cccc2cccnc12)N1CCN(Cc2ccc3c(c2)OCO3)CC1 | [O][=S][=Branch1][C][=O][Branch1][#C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][S] | O=S5(=O)c1cccc2cccnc12.c16ccc2c(c1)OCO2.N15CCN4CC1.C46 |
CHEMBL1371287 | NC(CC(=O)NCCOc1ccccc1)=NO | [N][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O] | NC(CC2=O)=NO.c14ccccc1.C5C3.N25.O34 |
CHEMBL4942905 | CN(CCOC(=O)c1ccc(F)cc1)C(C)(C)C | [C][N][Branch2][Ring1][Ring1][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C] | c16ccc(F)cc1.C5(C)(C)C.CN45.C4C3.C26=O.O23 |
CHEMBL4942906 | COc1ccccc1NC(=O)c1c(C)n[nH]c1NCc1ccnn1CC(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][N][C][C][=C][C][=N][N][Ring1][Branch1][C][C][Branch1][C][C][C] | c13ccccc16.c17c(C)n[nH]c15.c19ccnn18.C8C(C)C.C27=O.CO3.N26.N45.C49 |
CHEMBL4942907 | O=C(COc1ccc(Cl)cc1Cl)N[C@H]1C[C@H]2C(=O)NCC(=O)N2C1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C@H1][C][C@H1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][Ring1][O] | C16CC2C(=O)NCC(=O)N2C1.c15ccc(Cl)cc1Cl.O=C3C4.O45.N36 |
CHEMBL1371288 | COc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccc3c(c2)OCO3)c1N | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][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][C][N] | c1%11ccc2c(c1)OCO2.c16ccccc18.n1%10nnc9c1N.C4(=O)C%10.C59=O.CO6.N48.N57.C7%11 |
CHEMBL1371299 | O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCC1 | [O][=C][Branch2][Ring1][=C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][C][Ring1][Branch1] | C15C(=O)NCCN13.c16ccccc17.C14CCCC1.O=C2C5.C7(F)(F)F.C36.N24 |
CHEMBL1371300 | Cc1ccc(CCNC(=O)C2CCN(S(=O)(=O)N3CCC4(CC3)OCCO4)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][O][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=C] | C17CCN(S(=O)(=O)N2CCC3(CC2)OCCO3)CC1.Cc1ccc8cc1.C8C6.C57=O.N56 |
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