ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1365166 | O=C(NCCOC(=O)c1ccc(S(=O)(=O)N2CCOCC2)cc1)c1cccnc1 | [O][=C][Branch2][Ring2][C][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c19ccc(S7(=O)=O)cc1.N17CCOCC1.c18cccnc1.O=C48.C6C5.C39=O.N46.O35 |
CHEMBL4944166 | CO[C@H]1COCC[C@@H]1NC(=O)c1ccc2ccccc2n1 | [C][O][C@H1][C][O][C][C][C@@H1][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c16ccc2ccccc2n1.C14COCCC15.C36=O.CO4.N35 |
CHEMBL4944167 | C[C@H]1CCCCN1C(=O)CN1CCN(CC(=O)NCc2cccs2)CC1 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][S] | CC1CCCCN13.N15CCN6CC1.c18cccs1.C3(=O)C5.C6C4=O.N47.C78 |
CHEMBL4944168 | CCn1ccc(C(=O)Nc2nc(-c3ccc4c(c3)OCO4)cs2)n1 | [C][C][N][C][=C][C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][S][Ring1][=C][=N][Ring2][Ring1][=Branch1] | c19ccc2c(c1)OCO2.n18ccc7n1.c16nc9cs1.C57=O.CC8.N56 |
CHEMBL4944169 | COCCN1C[C@@H](Cc2nc(C)ccc2OC)CC1=O | [C][O][C][C][N][C][C@@H1][Branch1][#C][C][C][=N][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][Ring1][#C][=O] | c16nc(C)ccc14.N15CC7CC1=O.C3C5.CO3.C67.O4C |
CHEMBL4944170 | Cc1ccc(-c2nccn2CCS(=O)(=O)N(C)C)c2cccnc12 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][N][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring2][Ring1][#Branch1][Ring1][=Branch1] | Cc1ccc5c2cccnc12.c15nccn14.C4CS3(=O)=O.N3(C)C |
CHEMBL4944171 | O=C(Nc1ccc(N2CCOCC2)nc1)Nc1ccccc1F | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccc5nc1.c17ccccc1F.N15CCOCC1.O=C34.N36.N47 |
CHEMBL4944172 | CN(C(=O)Nc1ccn(-c2ccc(Cl)cc2C#N)n1)[C@H]1C[C@@H](C(N)=O)C1 | [C][N][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][#N][N][=Ring1][=C][C@H1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][#Branch1] | c18ccc(Cl)cc1C#N.c15ccn8n1.C16CC7C1.CN36.C34=O.C7(N)=O.N45 |
CHEMBL4944173 | O=C(c1ccc(Cl)c(F)c1)N1CCN2CCC[C@H]2C1 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][N][C][C][C][C@H1][Ring1][Branch1][C][Ring1][=Branch2] | N13CCN2CCCC2C1.c14ccc(Cl)c(F)c1.O=C34 |
CHEMBL4944174 | c1ccc2cc(-c3cn(CCCN4CCOCC4)nn3)ccc2c1 | [C][=C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=C][N][Branch1][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][=N][Ring1][=C][C][=C][C][Ring2][Ring1][Ring2][=C][Ring2][Ring1][Branch2] | c1ccc2cc7ccc2c1.c17cn6nn1.N15CCOCC1.C6CC5 |
CHEMBL4944175 | O=C(c1ccc(O)nc1)N1CCC[C@@H]1CN1CCc2ccccc21 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][N][=C][Ring1][#Branch1][N][C][C][C][C@@H1][Ring1][Branch1][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N14CCc2ccccc21.c15ccc(O)nc1.N13CCCC16.O=C35.C46 |
CHEMBL4944176 | Cc1onc(C2CC2)c1C(=O)NCc1cccnc1OCC(F)F | [C][C][O][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][Branch1][C][F][F] | Cc1onc9c17.c18cccnc15.C4C(F)F.C19CC1.C37=O.N36.C68.O45 |
CHEMBL4944177 | N#Cc1cnc(NCc2ccc(NC(=O)c3ccc(F)cc3)cc2)cn1 | [N][#C][C][=C][N][=C][Branch2][Ring1][=N][N][C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring1][S][C][=N][Ring2][Ring1][Branch2] | N#Cc1cnc6cn1.c19ccc7cc1.c18ccc(F)cc1.C48=O.N56.C59.N47 |
CHEMBL1365168 | Cc1ccc(C(C(=O)NC(C)(C)C)N(Cc2cccs2)C(=O)c2ccc3c(c2)OCCO3)cc1 | [C][C][=C][C][=C][Branch2][Ring2][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][P] | c19ccc2c(c1)OCCO2.Cc1ccc%11cc1.C6%11C4=O.c1%10cccs1.C7(C)(C)C.N568.C59=O.N47.C8%10 |
CHEMBL1365169 | CCn1c(SCc2cccc(C(F)(F)F)c2)nnc1-c1ccco1 | [C][C][N][C][Branch2][Ring1][Branch1][S][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][N][=C][Ring1][P][C][=C][C][=C][O][Ring1][Branch1] | n14c7nnc18.c15cccc6c1.c18ccco1.C6(F)(F)F.CC4.S37.C35 |
CHEMBL1365170 | O=C(CSc1ccc(Cl)cc1)c1ccco1 | [O][=C][Branch1][=C][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(Cl)cc1.c13ccco1.O=C3C2.S24 |
CHEMBL4944227 | N#Cc1cc(N[C@H]2CCCC[C@H]2CCO)ccn1 | [N][#C][C][=C][C][Branch1][=N][N][C@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][C][O][=C][C][=N][Ring1][S] | N#Cc1cc3ccn1.C14CCCCC15.C5CO.N34 |
CHEMBL4944228 | CC1CN(C(=O)c2cc3ccc(C(C)(C)C)cc3[nH]2)CC2(CCOC2C)O1 | [C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][#Branch2][NH1][Ring1][=N][C][C][Branch1][Branch2][C][C][O][C][Ring1][Branch1][C][O][Ring2][Ring1][#Branch2] | CC1CN4CC2(CCOC2C)O1.c15cc2ccc6cc2[nH]1.C6(C)(C)C.C45=O |
CHEMBL4944229 | Nc1c2c(-c3ccccc3Cl)nc(NC3CC3)nc2nn1-c1ccccc1 | [N][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][Ring1][P][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1c2c7nc4nc2nn16.c17ccccc1Cl.c16ccccc1.C15CC1.N45 |
CHEMBL4944230 | COc1cc(=O)n2c(c1C(=O)N1CCN(c3ccc(Cl)cc3)CC1)CCCCC2 | [C][O][C][=C][C][=Branch1][C][=O][N][C][=Branch2][Ring1][=N][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][C][C][C][C][Ring2][Ring1][#Branch1] | c15cc(=O)n2c(c17)CCCCC2.N14CCN6CC1.c16ccc(Cl)cc1.C47=O.CO5 |
CHEMBL4944231 | CC(=O)c1ccc(N2CCOCC2)c(-c2ccc(C(=O)N3CCCC3)cc2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][=C][Ring2][Ring1][=Branch2] | c16ccc5c8c1.c18ccc7cc1.N15CCOCC1.N14CCCC1.CC6=O.C47=O |
CHEMBL1365298 | COc1ccc(N(CC(=O)NCCc2ccc(OC)c(OC)c2)S(=O)(=O)c2c(C)noc2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][P] | S9(=O)(=O)c1c(C)noc1C.c1%11ccc5c6c1.c14ccc%10cc1.C7C3=O.N79%10.C8C%11.CO4.N38.O5C.O6C |
CHEMBL1367135 | Cc1ccccc1C(=O)NNC(=O)C(C)N1C(=O)c2ccccc2C1=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | N14C(=O)c2ccccc2C1=O.C3(=O)NNC(=O)C4C.Cc1ccccc13 |
CHEMBL1367136 | CN(c1ccccc1)S(=O)(=O)c1cc(C(=O)c2nccn2C)ccc1Cl | [C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=N][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][Ring1][=C][Cl] | S3(=O)(=O)c1cc6ccc1Cl.c14ccccc1.c15nccn1C.CN34.C56=O |
CHEMBL4944283 | N#Cc1cccc(-c2nccc3ccccc23)c1 | [N][#C][C][=C][C][=C][C][Branch1][#C][C][=N][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=C][Ring1][S] | c14nccc2ccccc12.N#Cc1cccc4c1 |
CHEMBL4944284 | Cn1c([C@@H]2CCCN2c2cc(N3CCCC3)ncn2)nc2c1CCCC2 | [C][N][C][Branch2][Ring1][=Branch2][C@@H1][C][C][C][N][Ring1][Branch1][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=N][Ring1][O][=N][C][=C][Ring2][Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | Cn1c6nc2c1CCCC2.c14cc5ncn1.C16CCCN14.N15CCCC1 |
CHEMBL4944285 | CCC(=O)OCCN1CCN(CCN(C(=O)CC)c2ccc(C3CCCC3)cc2)CC1 | [C][C][C][=Branch1][C][=O][O][C][C][N][C][C][N][Branch2][Ring1][=N][C][C][N][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=C][Ring1][O][C][C][Ring2][Ring1][Branch2] | N17CCN8CC1.c1%10ccc%11cc1.C1%11CCCC1.CCC4=O.C5(=O)CC.C6C7.C8C9.N59%10.O46 |
CHEMBL4944286 | Cc1ccc(CCCCC(=O)N[C@@H](C)c2ccncc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][C][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5cc1.C5CCCC3=O.c16ccncc1.C46C.N34 |
CHEMBL1367137 | COc1ccc(N(CC(=O)NCc2ccc3c(c2)OCO3)S(C)(=O)=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][Ring1][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][=Branch2][O][C] | c1%11ccc2c(c1)OCO2.c15ccc%10cc16.C7C4=O.S9(C)(=O)=O.N79%10.CO5.N48.C8%11.O6C |
CHEMBL1367139 | COc1ccc(C(=N)NOC(=O)CC2CCCCC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=N][N][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc(C(=N)NO3)cc15.C16CCCCC1.C3(=O)C6.CO4.O5C |
CHEMBL1367261 | O=C(Cc1ccc(Cl)cc1)NCCS(=O)(=O)N1CCN(c2ccccc2F)CC1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | c17ccc(Cl)cc1.N15CCN6CC1.c16ccccc1F.C4CS5(=O)=O.O=C3C7.N34 |
CHEMBL4944327 | CC(C(=O)N1CCCCC1)N1CCC(c2ccccc2)C1 | [C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | N13CCCCC1.N14CCC5C1.c15ccccc1.CC4C3=O |
CHEMBL4944328 | CCCCOCC(=O)N1CCC2(CCC(=O)N(Cc3cccnc3)C2)CC1 | [C][C][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring1] | N14CCC2(CCC(=O)N7C2)CC1.c18cccnc1.CCCC5.C6C4=O.O56.C78 |
CHEMBL4944329 | CC(C)Cc1cc(C(=O)N(C)Cc2cc3cc(F)ccc3[nH]2)nc(N)n1 | [C][C][Branch1][C][C][C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2][=N][C][Branch1][C][N][=N][Ring2][Ring1][=Branch1] | c18cc2cc(F)ccc2[nH]1.c17cc6nc(N)n1.CC(C)C7.C46=O.N45C.C58 |
CHEMBL4944330 | COc1ccc(C2C(C(=O)Nc3ccccc3)C(=O)CC(C)(O)C2C(=O)Nc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][O][C][Ring2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][P] | C1%11C9C(=O)CC(C)(O)C1%10.c16ccc%11cc1.c17ccccc1.c18ccccc1.C49=O.C5%10=O.CO6.N47.N58 |
CHEMBL4944331 | Cc1ccc(C(O)CNC2C3CCOC3C2(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][N][C][C][C][C][O][C][Ring1][Branch1][C][Ring1][#Branch1][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | C15C2CCOC2C1(C)C.Cc1ccc6cc1.C6(O)C4.N45 |
CHEMBL4944332 | CN1CC2(C[C@H]1c1nc(-c3cccnc3)no1)CN(C(=O)CC1CCCCC1)C2 | [C][N][C][C][Branch2][Ring1][=Branch1][C][C@H1][Ring1][Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring1][O][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][#Branch2] | CN1CC2(CC16)CN4C2.c16nc7no1.c17cccnc1.C15CCCCC1.C4(=O)C5 |
CHEMBL4944333 | CC(C)c1ccc(OCC(=O)N(Cc2ccccc2)[C@H]2CCS(=O)(=O)C2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][S][O][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch2] | c18ccc5cc1.C17CCS(=O)(=O)C1.c19ccccc1.C4C3=O.CC8C.N367.O45.C69 |
CHEMBL1367262 | CCOc1cccc(CNc2ccc(O)cc2)c1OCc1ccccc1Cl | [C][C][O][C][=C][C][=C][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring1][#C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15cccc9c16.c18ccc(O)cc1.c1%10ccccc1Cl.CC3.O35.C79.N78.O46.C4%10 |
CHEMBL1367263 | Cc1cc(C)c(Cn2c(C(=O)O)c(C=O)c3ccccc32)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#Branch2][C][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][Ring1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | n15c4c(C=O)c2ccccc21.Cc1cc(C)c6c(C)c1.C4(=O)O.C56 |
CHEMBL1369282 | CC1CC2=Nc3ccccc3NC(c3ccc(Cl)cc3)C2=C(O)O1 | [C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C][=C][Branch1][C][O][O][Ring2][Ring1][#Branch1] | CC1CC2=Nc3ccccc3NC4C2=C(O)O1.c14ccc(Cl)cc1 |
CHEMBL1369283 | O=C(COC(=O)c1c(Cl)cccc1Cl)Nc1ccccc1Br | [O][=C][Branch2][Ring1][Ring1][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c16c(Cl)cccc1Cl.c15ccccc1Br.O=C3C4.C26=O.O24.N35 |
CHEMBL4944386 | FC1(F)CC12CCC(Nc1nccn3cncc13)CC2 | [F][C][Branch1][C][F][C][C][Ring1][Ring2][C][C][C][Branch1][#C][N][C][=N][C][=C][N][C][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][S] | FC1(F)CC12CCC5CC2.c14nccn2cncc12.N45 |
CHEMBL4944387 | COc1c(CNc2ccc(C(=O)N3CCCCC3)nc2)c(C)nn1C | [C][O][C][=C][Branch2][Ring1][=Branch2][C][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][=C][C][Branch1][C][C][=N][N][Ring2][Ring1][=Branch1][C] | c15c9c(C)nn1C.c17ccc8nc1.N14CCCCC1.C48=O.CO5.C69.N67 |
CHEMBL4944388 | Cc1ccc(-c2onc3c2CCCC3)cc1NC(=O)CC1CCCC1 | [C][C][=C][C][=C][Branch1][=C][C][O][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][Branch1] | c17onc2c1CCCC2.Cc1ccc7cc15.C16CCCC1.C4(=O)C6.N45 |
CHEMBL4944389 | CC1CCCC(OCC(=O)NC(C)CCC2CCCO2)C1 | [C][C][C][C][C][C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][Ring2] | CC1CCCC5C1.C6(C)CC7.C17CCCO1.C4C3=O.O45.N36 |
CHEMBL4944390 | CCCCN1CCN(Cc2cc(C)cc(C)c2)[C@H]2CS(=O)(=O)C[C@H]21 | [C][C][C][C][N][C][C][N][Branch1][S][C][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Ring1][#Branch1][Ring2][Ring1][Ring2] | N13CCN4C2CS(=O)(=O)CC21.c15cc(C)cc(C)c1.CCCC3.C45 |
CHEMBL4944391 | COc1ccc(NC(C)=O)cc1NC(=O)CCN1C(=O)c2ccncc2C1=O | [C][O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | N18C(=O)c2ccncc2C1=O.c15ccc6cc17.C4(=O)CC8.C3(C)=O.CO5.N36.N47 |
CHEMBL4944392 | Cc1sc(NC(=O)C2(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C2(F)F)nc1-c1ccccc1 | [C][C][S][C][Branch2][Ring2][=N][N][C][=Branch1][C][=O][C][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][C][Ring1][#C][Branch1][C][F][F][=N][C][=Ring2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F.Cc1sc4nc16.c16ccccc1.C35=O.N34 |
CHEMBL1369285 | C=CCN1CCN(C(=O)c2ccc3c(c2)OCO3)CC1 | [C][=C][C][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][C][Ring1][P] | c16ccc2c(c1)OCO2.N15CCN4CC1.C=CC5.C46=O |
CHEMBL1369286 | Cc1cc(=O)oc2c3c(cc(OCC(=O)NCC(=O)O)c12)OC(C)(C)CC3 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][=Branch2][Ring1][Branch2][=C][C][Branch1][=C][O][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][=C][Ring2][Ring1][Ring2][Ring1][#C][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][Ring2] | Cc1cc(=O)oc2c3c(cc6c12)OC(C)(C)CC3.C5C4=O.C7C(=O)O.O56.N47 |
CHEMBL1369287 | NC1=NC[C@H](CC2CCCCC2)N1CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1 | [N][C][=N][C][C@H1][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][Ring1][N][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][=C] | c16cc7cc8c1.NC1=NCC4N13.C15CCCCC1.C7(F)(F)F.C8(F)(F)F.C3C6.C45 |
CHEMBL4944449 | Cc1ccc(CN2CCN(Cc3ccon3)C[C@@H]2CCO)o1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][C][N][Branch1][=Branch2][C][C][C][=C][O][N][=Ring1][Branch1][C][C@@H1][Ring1][N][C][C][O][O][Ring2][Ring1][Branch1] | N14CCN5CC16.Cc1ccc7o1.c18ccon1.C6CO.C47.C58 |
CHEMBL4944450 | CCc1nn(C)c(CC)c1CC(=O)Nc1c(OC)ncnc1N(C)C | [C][C][C][=N][N][Branch1][C][C][C][Branch1][Ring1][C][C][=C][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][Branch1][Ring1][O][C][N][=C][N][=C][Ring1][Branch2][N][Branch1][C][C][C] | c16nn(C)c7c18.c15c3ncnc14.C8C2=O.N4(C)C.CC6.C7C.N25.O3C |
CHEMBL4944451 | Cc1ncnc(OCC2CCN(C(=O)c3cn(C)cn3)CC2)c1C | [C][C][=N][C][=N][C][Branch2][Ring1][O][O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][=Branch1][C] | Cc1ncnc6c1C.C18CCN4CC1.c17cn(C)cn1.C47=O.O56.C58 |
CHEMBL4944452 | O=C1N=C(O)N(CCc2ccccc2)C(=O)C12Cc1ccccc1N1CCCC12 | [O][=C][N][=C][Branch1][C][O][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][Ring1][=N] | O=C1N=C(O)N3C(=O)C12Cc1ccccc1N1CCCC12.c14ccccc1.C3C4 |
CHEMBL4944453 | CC(C)c1nc(CS(=O)(=O)C[C@H](O)c2c(F)cccc2F)cs1 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][Branch1][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring2][Ring1][Ring2] | C4S(=O)(=O)CC5O.c15c(F)cccc1F.c13nc4cs1.CC3C |
CHEMBL4944454 | CC(=O)CC(=O)Nc1ccccc1Br | [C][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c13ccccc1Br.CC(=O)CC2=O.N23 |
CHEMBL1369414 | CC(C)NC[C@@H](O)COc1ccc(CCOCC2CC2)cc1 | [C][C][Branch1][C][C][N][C][C@@H1][Branch1][C][O][C][O][C][=C][C][=C][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=N] | c16ccc%10cc1.C8C(O)C3.CC7C.C%10C4.C19CC1.N78.O36.O45.C59 |
CHEMBL1369415 | O=C(Cn1cnc(S(=O)(=O)N2CCCC2)c1)Nc1cccc(F)c1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=N][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | n16cnc(S4(=O)=O)c1.c15cccc(F)c1.N14CCCC1.O=C3C6.N35 |
CHEMBL1370728 | Cc1cc(C)c(NC(=O)Cn2nnc(C(=O)Nc3ccc(F)cc3F)c2N)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring2][Ring1][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring1][S][N][C][Branch1][C][C][=C][Ring2][Ring1][=N] | Cc1cc(C)c6c(C)c1.c17ccc(F)cc1F.n19nnc8c1N.C4(=O)C9.C58=O.N46.N57 |
CHEMBL1370849 | COc1cc(OC)cc(-c2cc3nc(C)c(CCC(=O)Nc4nc(C)cs4)c(C)n3n2)c1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch2][Ring2][#Branch2][C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Branch1][C][C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=C] | c1%10cc2nc(C)c9c(C)n2n1.c16cc7cc%10c1.c18nc(C)cs1.C9CC5=O.CO6.O7C.N58 |
CHEMBL1370850 | C1CCCC1 | [C][C][C][C][C][Ring1][Branch1] | C1CCCC1 |
CHEMBL4944456 | O=C(c1cccnc1)N1C[C@@H]2C[C@@H](O)CN2C2(CN(CC3CC3)C2)C1 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][Branch1][=C][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][Ring1][Branch2][C][Ring1][P] | N14CC2CC(O)CN2C2(C1)CN5C2.c16cccnc1.O=C46.C17CC1.C57 |
CHEMBL4944457 | O=C1CC[C@H](NC(=O)c2cccc(COc3cccc(F)c3)c2)CN1 | [O][=C][C][C][C@H1][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring1][#C][C][N][Ring2][Ring1][Branch2] | O=C1CCC7CN1.c18cccc9c1.c16cccc(F)c1.C48=O.N47.C59.O56 |
CHEMBL4944458 | Cc1nn(C)c(C)c1CC(=O)Nc1nc2ccccc2[nH]1 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c14nc2ccccc2[nH]1.Cc1nn(C)c(C)c15.C5C3=O.N34 |
CHEMBL4944459 | COC1CC2C(=O)N(C3CCN(c4ccccn4)CC3)C(=O)N2C1 | [C][O][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=Branch1][C][=O][N][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1] | C15CC2C(=O)N7C(=O)N2C1.C17CCN6CC1.c16ccccn1.CO5 |
CHEMBL4944460 | C[C@@H](C(=O)Nc1ccc(Br)cn1)N1C(=O)CCC1=O | [C][C@@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][=Branch1][=O] | c13ccc(Br)cn1.N14C(=O)CCC1=O.CC4C2=O.N23 |
CHEMBL4944461 | O=C1CN(c2ncnc3c2CCC3)CCN1Cc1ccccc1F | [O][=C][C][N][Branch1][=C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][N][Ring1][#C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ncnc2c1CCC2.O=C1CN4CCN15.c16ccccc1F.C56 |
CHEMBL1370852 | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1cccc(F)c1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c13cc6ccc14.c15cccc(F)c1.N14CCOCC1.C6(F)(F)F.O=C25.N23 |
CHEMBL1370853 | CCc1ccccc1OCC(=O)Nc1ccc(C)c(S(=O)(=O)N2CCCCCC2)c1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c17ccc(C)c(S6(=O)=O)c1.c18ccccc15.N16CCCCCC1.C4C3=O.CC8.O45.N37 |
CHEMBL1370854 | COCCN1Cc2cccc(C(=O)NCc3cccnc3)c2C1=O | [C][O][C][C][N][C][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][S][C][Ring2][Ring1][Ring1][=O] | N18Cc2cccc7c2C1=O.c19cccnc1.C5C8.C47=O.CO5.N46.C69 |
CHEMBL4944466 | Cc1nn(C)c(OC[C@H]2CCCCO2)c1C(=O)NCc1nccc(C(F)F)n1 | [C][C][=N][N][Branch1][C][C][C][Branch1][O][O][C][C@H1][C][C][C][C][O][Ring1][=Branch1][=C][Ring1][=C][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][Branch1][=Branch1][C][Branch1][C][F][F][=N][Ring1][=Branch2] | Cc1nn(C)c5c17.c19nccc%10n1.C18CCCCO1.C37=O.C%10(F)F.O45.C48.N36.C69 |
CHEMBL4944467 | c1ccc(C2(c3nnc(CC4CCCCC4)o3)CCOCC2)cc1 | [C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][Ring1][C][=N][N][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][N][C][C][O][C][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | C178CCOCC1.c1ccc8cc1.c17nnc5o1.C16CCCCC1.C56 |
CHEMBL4944468 | CCN1C[C@H](CN(C)C(=O)c2cc3ccccc3[nH]2)Oc2ccccc21 | [C][C][N][C][C@H1][Branch2][Ring1][#Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch2] | N15CC8Oc2ccccc21.c17cc2ccccc2[nH]1.N46C.C47=O.CC5.C68 |
CHEMBL4944469 | c1ccc(N(c2ccccc2)c2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1 | [C][=C][C][=C][Branch2][Ring2][=Branch2][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][#C] | c14nc5nc6n1.c1ccc7cc1.c18ccccc1.N15CCCCC1.N16CCCCC1.N478 |
CHEMBL4944470 | CN1CCC(N2C[C@@H](F)[C@@H](OCc3nc4ccccc4o3)C2)CC1 | [C][N][C][C][C][Branch2][Ring1][N][N][C][C@@H1][Branch1][C][F][C@@H1][Branch1][S][O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring1][P][C][C][Ring2][Ring1][#Branch1] | c18nc2ccccc2o1.CN1CCC7CC1.N17CC6C(F)C1.O56.C58 |
CHEMBL4944471 | Cc1cnc(-c2ccc(C(=O)N(C)C[C@@]3(C)CCN(C)C3)cc2)nc1N(C)C | [C][C][=C][N][=C][Branch2][Ring2][Ring1][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C@@][Branch1][C][C][C][C][N][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2][N][Branch1][C][C][C] | Cc1cnc9nc16.c19ccc7cc1.C18(C)CCN(C)C1.C47=O.N45C.N6(C)C.C58 |
CHEMBL4944472 | COCCNC(=O)c1cn(-c2cc(-c3nc(C)no3)ccn2)cn1 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch1][C][=C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][C][=N][Ring1][N][C][=N][Ring1][P] | c18cc9ccn1.c17cn8cn1.c19nc(C)no1.C5C6.C47=O.CO5.N46 |
CHEMBL4944473 | C[C@H](NC(=O)c1cnn(C)c1C1CC1)c1nc[nH]n1 | [C][C@H1][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][C][C][Ring1][Ring1][C][N][=C][NH1][N][=Ring1][Branch1] | c14cnn(C)c16.c15nc[nH]n1.CC35.C24=O.C16CC1.N23 |
CHEMBL4944474 | CCC(CO)(CO)NC(=O)c1cccn1C(C)C | [C][C][C][Branch1][Ring1][C][O][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][Branch1][C][C][C] | CCC3(CO)CO.c14cccn15.C24=O.C5(C)C.N23 |
CHEMBL4944475 | CNC(=O)Cc1csc(NC(=O)c2cccnc2O[C@H]2CCOC2)n1 | [C][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C@H1][C][C][O][C][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | c18cccnc15.c19csc7n1.C16CCOC1.C3(=O)C9.C48=O.CN3.N47.O56 |
CHEMBL1370855 | CCc1nc(SCC(=O)NCCc2ccccc2)c2oc3ccccc3c2n1 | [C][C][C][=N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=N][Ring2][Ring1][#Branch2] | c17nc9c2oc3ccccc3c2n1.c18ccccc1.C6C4=O.C5C8.CC7.S69.N45 |
CHEMBL1370856 | C=CC(C1=CC(=O)C=CC1=O)c1ccc(O)cc1 | [C][=C][C][Branch1][=N][C][=C][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=O][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | C=CC2C1=CC(=O)C=CC1=O.c12ccc(O)cc1 |
CHEMBL1365176 | Cc1cccc(C(=O)Nc2ccc(N3CCN(c4ccc(C(F)(F)F)cn4)CC3)nc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=C][N][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][C][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][#C] | Cc1cccc9c1.c18ccc6nc1.N16CCN7CC1.c17ccc%10cn1.C%10(F)(F)F.C59=O.N58 |
CHEMBL4944480 | COC(C)(C)CCNC(=O)CC[C@H](C)N1CCN(C)CC1 | [C][O][C][Branch1][C][C][Branch1][C][C][C][C][N][C][=Branch1][C][=O][C][C][C@H1][Branch1][C][C][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | C2(=O)CCC5C.N15CCN(C)CC1.C3(C)(C)CC4.CO3.N24 |
CHEMBL1365178 | O=c1c(S(=O)(=O)c2ccccc2)cn(Cc2ccccc2)c2cc(N3CCOCC3)c(F)cc12 | [O][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][C][F][C][=C][Ring2][Ring1][P][Ring1][=N] | O=c1c(S(=O)(=O)c2ccccc2)cn5c2cc4c(F)cc12.c16ccccc1.N14CCOCC1.C56 |
CHEMBL1365307 | CC(=O)c1cccc(Nc2nc(-c3sc(C)nc3C)cs2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][=C][S][Ring1][N][=C][Ring2][Ring1][Ring1] | c16cccc5c1.c17sc(C)nc1C.c14nc7cs1.CC6=O.N45 |
CHEMBL1365308 | CCN(C[C@H]1N[C@@](Cc2ccccc2)(C(=O)OC)[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]12)S(=O)(=O)c1ccc(C)cc1 | [C][C][N][Branch2][Branch1][Ring1][C][C@H1][N][C@@][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C@H1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C@@H1][Ring2][Ring1][N][Ring1][=C][S][=Branch1][C][=O]... | C1%11NC9%12C2C(=O)N%10C(=O)C12.S8(=O)(=O)c1ccc(C)cc1.c1%13ccccc1.c15ccccc1.N678.C49=O.CC6.C7%11.C%12%13.O4C.C%105 |
CHEMBL1365309 | COc1ccccc1CNC(=O)c1cn(C)c(=O)c2cc(OC)c(OC)cc12 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][Ring1][#Branch2] | c18cn(C)c(=O)c2cc5c6cc12.c14ccccc19.C38=O.CO4.C79.N37.O5C.O6C |
CHEMBL1365310 | Cc1ccc(CNc2ncnc3onc(C)c23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][=N][C][=N][C][O][N][=C][Branch1][C][C][C][Ring1][#Branch2][=Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15ncnc2onc(C)c12.Cc1ccc6cc1.C46.N45 |
CHEMBL4944496 | Cc1cccnc1NC(=O)N[C@H]1CCC(=O)NC1 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C@H1][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1] | Cc1cccnc14.C15CCC(=O)NC1.C23=O.N24.N35 |
CHEMBL4944497 | CO[C@@H](C)C(=O)N1CCC2(CCC(=O)N(CCc3c[nH]cn3)C2)CC1 | [C][O][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=C][NH1][C][=N][Ring1][Branch1][C][Ring1][=C][C][C][Ring2][Ring1][Ring1] | N14CCC2(CCC(=O)N6C2)CC1.C5(C)C4=O.c17c[nH]cn1.C6C7.CO5 |
CHEMBL4944498 | O=C(NC1CC1)[C@H]1CN2CC[C@H]1C[C@@H]2Cn1cc(-c2cccc(O)c2)nn1 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C@H1][C][N][C][C][C@H1][Ring1][=Branch1][C][C@@H1][Ring1][=Branch1][C][N][C][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][=N][Ring1][N] | C15CN2CCC1CC27.c18cccc(O)c1.n16cc8nn1.O=C35.C14CC1.N34.C67 |
CHEMBL1164412 | COc1ccc(CNc2ncnc(-c3ccco3)c2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=N][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][O][N][C][=C][Ring2][Ring1][Ring2] | c16ncnc8c1N.c14ccc7cc1.c18ccco1.CO4.C57.N56 |
CHEMBL1164489 | O=C1C(SCCO)=C(SCCO)C(=O)N1c1ccc2cc3ccccc3cc2c1 | [O][=C][C][Branch1][Branch1][S][C][C][O][=C][Branch1][Branch1][S][C][C][O][C][=Branch1][C][=O][N][Ring1][=C][C][=C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][C][Ring1][#Branch2][=C][Ring1][=C] | c16ccc2cc3ccccc3cc2c1.O=C1C(S4)=C(S5)C(=O)N16.C4CO.C5CO |
CHEMBL1367140 | COc1ccccc1C(C)NC(=O)CCNC(=O)c1ccc(Cl)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14ccccc18.c17ccc(Cl)cc1.C2(=O)CC6.C58C.C37=O.CO4.N25.N36 |
CHEMBL1367141 | Cc1cccc(N2CC(C(=O)Nc3nnc(SCCC4OCCO4)s3)CC2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch1][N][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][S][C][C][C][O][C][C][O][Ring1][Branch1][S][Ring1][=N][C][C][Ring2][Ring1][Branch1][=O][=C][Ring2][Ring1][N] | Cc1cccc%10c1.N1%10CC8CC1=O.c17nnc%11s1.C19OCCO1.C58=O.C6C9.N57.S6%11 |
CHEMBL4944517 | Cc1ncc(CO)c2c1NC(C)(C)OC2 | [C][C][=N][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2][N][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][Branch2] | Cc1ncc3c2c1NC(C)(C)OC2.C3O |
CHEMBL4944518 | CN(C(=O)c1cccc(-c2ccoc2)c1)C1CCS(=O)(=O)CC1 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][Ring1][Branch2] | C14CCS(=O)(=O)CC1.c15cccc6c1.c16ccoc1.CN34.C35=O |
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