ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1370023 | COc1ccc(C2/C=C\CN(C(=O)NC34CC5CC(CC(C5)C3)C4)CC(=O)N2Cc2ccc(F)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][#Branch1][C][/C][=C][\C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2][C][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1]... | C1%12C=CCN6CC(=O)N1%10.C129CC3CC(CC(C3)C1)C2.c18ccc%12cc1.c1%11ccc(F)cc1.C67=O.CO8.N79.C%10%11 |
CHEMBL1370025 | Cc1ccc(S(=O)(=O)NN2C(=O)/C(=C/c3ccc(C(=O)O)cc3)SC2=S)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][C][=Branch1][C][=O][/C][=Branch1][P][=C][/C][=C][C][=C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][S][C][Ring1][S][=S][C][=C][Ring2][Ring1][O] | Cc1ccc(S(=O)(=O)NN2C(=O)C=5SC2=S)cc1.C=5c1ccc4cc1.C4(=O)O |
CHEMBL4945064 | CC(C)n1nccc1-c1ccc(N(C)C)nc1 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][N][=C][Ring1][=Branch2] | c14ccc2nc1.n13nccc14.CC3C.N2(C)C |
CHEMBL4945065 | COc1cccc(OCc2n[nH]c(C[C@H](C)n3cccn3)n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][O][C][C][=N][NH1][C][Branch1][=N][C][C@H1][Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][=N][Ring1][=N][=C][Ring2][Ring1][Branch1] | c15cccc6c1.c18n[nH]c9n1.n17cccn1.C9C7C.CO5.O46.C48 |
CHEMBL4945066 | COc1ccc(-c2nnc(COc3ccc(-c4ccccc4)cc3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][S][C][=N][N][=C][Branch2][Ring1][Branch1][C][O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][N][S][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | c16ccc9cc1.c17ccc%10cc1.c19nnc8s1.c1%10ccccc1.CO6.C58.O57 |
CHEMBL4945067 | CCCN1C(=O)[C@@H]2CCC(=O)N2c2ccc(C(=O)Nc3ccc(OC)cc3)cc21 | [C][C][C][N][C][=Branch1][C][=O][C@@H1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring1][P][Ring2][Ring1][#Branch2] | CCCN1C(=O)C2CCC(=O)N2c2ccc7cc21.c16ccc5cc1.C47=O.N46.O5C |
CHEMBL4945069 | CN(C(=O)c1cnc(O[C@H]2CCOC2)c(Cl)c1)c1ccccc1 | [C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][O][C@H1][C][C][O][C][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17cnc4c(Cl)c1.c16ccccc1.C15CCOC1.CN36.C37=O.O45 |
CHEMBL1372153 | CC(=O)NC1=NN(C(C)=O)C(C)(c2ccc(Br)cc2)S1 | [C][C][=Branch1][C][=O][N][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][S][Ring1][S] | N3C1=NN(C(C)=O)C4(C)S1.c14ccc(Br)cc1.CC3=O |
CHEMBL1372154 | Cc1ccccc1C(=O)N1CCC(C(=O)Nc2ccc3c(c2)OCCO3)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCCO2.Cc1ccccc18.N14CCC7CC1.C48=O.C57=O.N56 |
CHEMBL1364123 | Nn1c(SCC(=O)NCC2CCCO2)nnc1-c1cc(Cl)ccc1Cl | [N][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=N][N][=C][Ring1][S][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c18cc(Cl)ccc1Cl.Nn1c7nnc18.C16CCCO1.C5C3=O.S57.N34.C46 |
CHEMBL1364124 | CC(C)CCSc1nnc(Cn2c(=O)sc3ccccc32)n1C | [C][C][Branch1][C][C][C][C][S][C][=N][N][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Ring1][S][C] | n15c(=O)sc2ccccc21.c17nnc6n1C.CC(C)CC4.S47.C56 |
CHEMBL4945085 | Cn1nnc(COc2nc(C(C)(C)C)no2)n1 | [C][N][N][=N][C][Branch2][Ring1][Ring2][C][O][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=N][Ring1][S] | Cn1nnc5n1.c14nc6no1.C6(C)(C)C.C35.O34 |
CHEMBL4945086 | O=C(N[C@H]1CCS(=O)(=O)C1)c1cc(C2CC2)nc2ccccc12 | [O][=C][Branch1][#C][N][C@H1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c15cc6nc2ccccc12.C14CCS(=O)(=O)C1.O=C35.C16CC1.N34 |
CHEMBL4945087 | CC(C)c1nc2c(c(=O)n1CC(=O)N1CCN(c3ccccc3)CC1)CCN(Cc1ccccc1)C2 | [C][C][Branch1][C][C][C][=N][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][#C] | c18nc2c(c(=O)n17)CCN5C2.N14CCN6CC1.c16ccccc1.c19ccccc1.C7C4=O.CC8C.C59 |
CHEMBL4945088 | CC(C)CC(C)OC(=O)N1CCC(c2nncn2C)C1 | [C][C][Branch1][C][C][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][=N][N][=C][N][Ring1][Branch1][C][C][Ring1][O] | CC(C)CC5C.N14CCC6C1.c16nncn1C.C34=O.O35 |
CHEMBL4945089 | O=C(OC[C@H]1CCN(c2ccccc2)C1)c1ccc2n[nH]c(=O)n2c1 | [O][=C][Branch2][Ring1][Ring2][O][C][C@H1][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][C][C][=C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=Ring1][#Branch2] | c16ccc2n[nH]c(=O)n2c1.C17CCN5C1.c15ccccc1.O=C36.O34.C47 |
CHEMBL1364125 | COC(=O)/C(C#N)=C/c1ccc(OC(=O)c2ccccn2)cc1 | [C][O][C][=Branch1][C][=O][/C][Branch1][Ring1][C][#N][=C][/C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C] | C=7c1ccc5cc1.C3(=O)C=7C#N.c16ccccn1.C46=O.CO3.O45 |
CHEMBL1364126 | COc1ccc(CN2CCOCC2)cc1OC | [C][O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N][O][C] | c13ccc6cc14.N15CCOCC1.CO3.C56.O4C |
CHEMBL1364127 | CCS(=O)(=O)c1c(Nc2ccc(F)c(Cl)c2)sc(C(=O)c2ccccc2)c1N | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][S][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][S][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][N] | CCS(=O)(=O)c1c3sc5c1N.c14ccc(F)c(Cl)c1.c16ccccc1.C56=O.N34 |
CHEMBL1364128 | CCOc1ccccc1NC(=O)CCC(=O)Nc1ccccc1OCC | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C] | c16ccccc18.C2(=O)CCC3=O.c19ccccc17.CC4.O46.N28.N39.O57.C5C |
CHEMBL4945103 | CC(=O)N[C@H](C(=O)Nc1ccc(C)c(F)c1)C(C)C | [C][C][=Branch1][C][=O][N][C@H1][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][C][C] | c15ccc(C)c(F)c1.C4(C3=O)C(C)C.CC2=O.N24.N35 |
CHEMBL4945104 | CCCNS(=O)(=O)c1ccc(-c2cc(C)no2)o1 | [C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][O][Ring1][O] | S4(=O)(=O)c1ccc5o1.c15cc(C)no1.CCC3.N34 |
CHEMBL4945106 | CC1CCN(C(=O)CCS(=O)(=O)C2CCCC2)CC1 | [C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][C] | C3(=O)CCS(=O)(=O)C1CCCC1.CC1CCN3CC1 |
CHEMBL1364129 | CCOC(=O)C1CCCN(C2CC(=O)N(c3ccc(C(C)C)cc3)C2=O)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=N][C][C][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][Ring1][#C][=O][C][Ring2][Ring1][=Branch1] | C16CC(=O)N9C1=O.C17CCCN6C1.c19ccc8cc1.C47=O.C8(C)C.CC5.O45 |
CHEMBL1366092 | CCOC(=O)C1CCCN(C(=O)c2ccc(Cl)c(S(=O)(=O)N3CCCCCC3)c2)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring2][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Ring1][P][C][Ring2][Ring1][=Branch2] | c19ccc(Cl)c(S7(=O)=O)c1.C18CCCN5C1.N17CCCCCC1.C48=O.C59=O.CC6.O46 |
CHEMBL1366093 | O=C(NCCc1ccc(Cl)cc1)C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][C][Branch2][Ring1][#Branch1][C][N][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][O][=O][C][C][Ring2][Ring1][Ring2] | c1%11ccc(Cl)cc1.C19CCC%10CC1.c17c8c(=O)c1=O.N18CCCCC1.O=C49.C5C%11.N45.C6%10.N67 |
CHEMBL1366094 | CCCn1nc(Oc2nc(NCC)nc(NCC)n2)ccc1=O | [C][C][C][N][N][=C][Branch2][Ring1][Ring2][O][C][=N][C][Branch1][Ring2][N][C][C][=N][C][Branch1][Ring2][N][C][C][=N][Ring1][N][C][=C][C][Ring2][Ring1][Ring1][=O] | n19nc3ccc1=O.c14nc7nc8n1.CCC9.O34.N57.C5C.N68.C6C |
CHEMBL4945126 | CC(C)CC(CNC(=O)NCC1CCCO1)N(C)C | [C][C][Branch1][C][C][C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][N][Branch1][C][C][C] | CC(C)CC4C5.C17CCCO1.C23=O.N4(C)C.N25.N36.C67 |
CHEMBL4945127 | C[C@@H](c1cccc(-c2ccc3c(c2)CCC3=O)c1)N(C)C | [C][C@@H1][Branch2][Ring1][O][C][=C][C][=C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=O][=C][Ring1][S][N][Branch1][C][C][C] | c16ccc2c(c1)CCC2=O.c15cccc6c1.CC45.N4(C)C |
CHEMBL4945128 | CNS(=O)(=O)c1ccc([C@@H]2CC(=O)Nc3cc4oc(=O)[nH]c4cc32)cc1 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch2][C@@H1][C][C][=Branch1][C][=O][N][C][=C][C][O][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | S5(=O)(=O)c1ccc(C2CC(=O)Nc3cc4oc(=O)[nH]c4cc32)cc1.CN5 |
CHEMBL4945129 | CCn1cccc(NC(=O)N2CCOCC(F)(F)C2)c1=O | [C][C][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch2][C][Ring2][Ring1][C][=O] | N14CCOCC(F)(F)C1.n16cccc5c1=O.C34=O.CC6.N35 |
CHEMBL1366219 | COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2nc(C)c(C(C)=O)s2)cc1 | [C][O][C][C][N][Branch1][Branch1][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][S][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | S8(=O)(=O)c1ccc%11cc1.c19nc(C)c%10s1.C4C6.N678.C7C5.C3%11=O.C%10(C)=O.CO4.O5C.N39 |
CHEMBL1366220 | CCOC(=O)c1cc(CC)sc1NC(=O)COc1ccc2c(C)cc(=O)oc2c1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][Ring1][C][C][S][C][=Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][N] | c17ccc2c(C)cc(=O)oc2c1.c19cc%10sc18.C4(=O)C6.C39=O.CC5.O35.C%10C.N48.O67 |
CHEMBL1366221 | CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)n1c(=O)[nH]c2ccccc2c1=O)C(=O)N1CCC[C@H]1C(=O)O | [C][S][C][C][C@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O] | n18c(=O)[nH]c2ccccc2c1=O.C6CC5C4=O.C3(=O)C8C9.c19ccccc1.N14CCCC17.C7(=O)O.CS6.N35 |
CHEMBL4945138 | FC(F)(F)c1ccnc(N2CCCOC3CCCC32)n1 | [F][C][Branch1][C][F][Branch1][C][F][C][=C][C][=N][C][Branch1][#C][N][C][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][#Branch2][=N][Ring1][S] | N14CCCOC2CCCC21.c15ccnc4n1.FC5(F)F |
CHEMBL4945139 | COCCn1ccnc1CN(C)CC1CCOCC1 | [C][O][C][C][N][C][=C][N][=C][Ring1][Branch1][C][N][Branch1][C][C][C][C][C][C][O][C][C][Ring1][=Branch1] | n15ccnc16.C17CCOCC1.C2C5.N34C.CO2.C36.C47 |
CHEMBL4945141 | CCc1nn(-c2ccccc2)c2c1CN(C(=O)Nc1cccc(OC)c1)[C@H](c1cccc(C)c1)c1cccn1-2 | [C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C@H1][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][C][=C][N][Ring1][Branch1][Ring2][Ring1][N] | c17nn8c2c1CN3C(c1cccc(C)c1)c1cccn1-2.c16cccc5c1.c18ccccc1.C34=O.CC7.N46.O5C |
CHEMBL4945142 | CC(C)[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2c(Cl)cccc2Cl)o1 | [C][C][Branch1][C][C][C@H1][Branch1][#C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][O][Ring1][P] | c17nnc(S(=O)(=O)C8)o1.c18c(Cl)cccc1Cl.CC(C)C67.C5(C)(C)C.C34=O.N46.O35 |
CHEMBL1368074 | CC(NC1=NCCS1)c1ccccc1 | [C][C][Branch1][=Branch2][N][C][=N][C][C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | N2C1=NCCS1.c13ccccc1.CC23 |
CHEMBL1368075 | Sc1nnc(-c2ccc(Br)cc2)n1Cc1ccccc1 | [S][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Sc1nnc5n13.c15ccc(Br)cc1.c14ccccc1.C34 |
CHEMBL1368077 | COc1ccccc1NC(=O)Cn1c(=O)n(-c2cccc(C(C)=O)c2)c(=O)c2c3c(sc21)CN(C(C)=O)CC3 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][S][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][S][C][=Ring1][Branch1][Ring2][Ring1][Ring2][C][N][Branch1][=Branch1][C][Branch1][C][... | n19c(=O)n%10c(=O)c2c3c(sc21)CN5CC3.c16ccccc17.c1%10cccc8c1.C4(=O)C9.C8(C)=O.C5(C)=O.CO6.N47 |
CHEMBL4945164 | COc1ccc2c(c1)CCCN(C(=O)c1c(C)cnn1C)C2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=N][N][Ring1][=Branch1][C][C][Ring1][P] | c14ccc2c(c1)CCCN3C2.c15c(C)cnn1C.C35=O.CO4 |
CHEMBL1368078 | CCOC(=O)N1CCN(C(=O)CN(c2ccc3c(c2)OCO3)S(C)(=O)=O)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][S][C][=Branch1][C][=O][C][N][Branch1][S][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][#Branch1] | c1%10ccc2c(c1)OCO2.N15CCN6CC1.C6(=O)C8.S9(C)(=O)=O.C45=O.N89%10.CC7.O47 |
CHEMBL1370033 | COc1cc(NC(=O)CCNC(=O)Cn2cnc3ccccc3c2=O)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][N][O][C] | n1%11cnc2ccccc2c1=O.c16cc%10cc7c18.C4(=O)CC9.C5(=O)C%11.CO6.N4%10.N59.O7C.O8C |
CHEMBL4945662 | CC(C)(C)CN(Cc1ccccc1)C(=O)CCS(C)(=O)=O | [C][C][Branch1][C][C][Branch1][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][S][Branch1][C][C][=Branch1][C][=O][=O] | C2(=O)CCS(C)(=O)=O.c15ccccc1.CC(C)(C)C3.N234.C45 |
CHEMBL4945663 | Cc1cccc(-c2nc3ccc(C(=O)N4CCN(c5ncccn5)CC4)cc3nc2-c2cccc(C)c2)c1 | [C][C][=C][C][=C][C][Branch2][Branch1][Branch1][C][=N][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2][N][=C][Ring2][Ring1][Branch2][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][Ring2... | c19nc2ccc8cc2nc1%10.Cc1cccc9c1.N16CCN7CC1.c1%10cccc(C)c1.c17ncccn1.C68=O |
CHEMBL4945664 | Cn1cccc(C(=O)NC2(Cc3ccc(Cl)cc3)CC2)c1=O | [C][N][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][O][C][Ring2][Ring1][Ring2][=O] | Cn1cccc6c1=O.c18ccc(Cl)cc1.C157CC1.C46=O.N45.C78 |
CHEMBL1370035 | CCOc1ccc(NC(S)=NC(C)c2cccs2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][Branch1][C][S][=N][C][Branch1][C][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][P] | c14ccc5cc1.N5C(S)=NC6C.c16cccs1.CC3.O34 |
CHEMBL1370084 | COc1ccc(N2C(=O)C(CC(=O)Nc3ccc(F)cc3)N(CCc3ccc(OC)c(OC)c3)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring2][Ring1][=N][=O][C][=C][R... | N1%12C(=O)C%10N9C1=O.c1%11ccc6c7c1.c15ccc%12cc1.c18ccc(F)cc1.C%10C4=O.C9C%11.CO5.N48.O6C.O7C |
CHEMBL1370085 | COc1cc(OC)c(NC(=O)Cn2ncn3c(cc4cc(C)ccc43)c2=O)cc1Cl | [C][O][C][=C][C][Branch1][Ring1][O][C][=C][Branch2][Ring1][S][N][C][=Branch1][C][=O][C][N][N][=C][N][C][=Branch1][#C][=C][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][Ring1][=C][=O][C][=C][Ring2][Ring1][O][Cl] | n19ncn2c(cc3cc(C)ccc32)c1=O.c16cc7c8cc1Cl.C5(=O)C9.CO6.O7C.N58 |
CHEMBL1370086 | O=C1CC[C@@H](CN(Cc2ccccn2)Cc2nc(Cc3ccccc3)no2)N1 | [O][=C][C][C][C@@H1][Branch2][Ring1][P][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][=N][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][N][N][Ring2][Ring1][O] | O=C1CCC7N1.c18ccccn1.c19nc%10no1.c1%11ccccc1.N456.C47.C58.C69.C%10%11 |
CHEMBL1370087 | Cc1cc(C(=O)CN2C(=O)c3ccccc3S2(=O)=O)c(C)n1CC1CCCO1 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][#Branch2][=Branch1][C][=O][=O][=C][Branch1][C][C][N][Ring2][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1] | N16C(=O)c2ccccc2S1(=O)=O.Cc1cc4c(C)n15.C17CCCO1.C4(=O)C6.C57 |
CHEMBL4945676 | CCn1cnnc1C[C@H]1CCCN(C(=O)NC2CCCC2)C1 | [C][C][N][C][=N][N][=C][Ring1][Branch1][C][C@H1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring1][=C] | C18CCCN3C1.n16cnnc17.C15CCCC1.C34=O.CC6.C78.N45 |
CHEMBL4945677 | CC(C)N(CCCNC(=O)c1cnn2c3c(cnc12)CCCCCC3)Cc1ccccc1 | [C][C][Branch1][C][C][N][Branch2][Ring1][S][C][C][C][N][C][=Branch1][C][=O][C][C][=N][N][C][=C][Branch1][Branch2][C][=N][C][=Ring1][=Branch2][Ring1][=Branch1][C][C][C][C][C][C][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c19cnn2c3c(cnc12)CCCCCC3.c1%10ccccc1.C6CC7.CC5C.N568.C49=O.N47.C8%10 |
CHEMBL4945678 | CCOc1ccc(N(Cc2ccccc2F)S(=O)(=O)c2ccc3nnc(C)n3c2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring2][Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][N] | S7(=O)(=O)c1ccc2nnc(C)n2c1.c15ccc8cc1.c19ccccc1F.N678.CC4.O45.C69 |
CHEMBL4945679 | Cc1cccc(-c2nccc(Oc3ccc(C(=O)Nc4ccccc4)cc3)n2)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch1][C][=N][C][=C][C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#C][=N][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][N] | Cc1cccc%10c1.c1%10nccc6n1.c17ccc9cc1.c18ccccc1.C59=O.O67.N58 |
CHEMBL4945680 | COC(=O)[C@@H]1C[C@@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)CN1 | [C][O][C][=Branch1][C][=O][C@@H1][C][C@@H1][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][Cl][C][N][Ring2][Ring1][Ring1] | c17cc8ccc1Cl.C16CC5CN1.C8(F)(F)F.C36=O.C47=O.CO3.N45 |
CHEMBL4945681 | C[C@H](NCC(=O)Nc1ccc2c(c1)OC1(CCCCC1)O2)c1cccs1 | [C][C@H1][Branch2][Ring1][S][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | c16ccc2c(c1)OC1(CCCCC1)O2.c17cccs1.C5C3=O.CC47.N45.N36 |
CHEMBL4945682 | COc1ccccc1CC(=O)NCC1CCOCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1] | c13ccccc16.C15CCOCC1.C6C2=O.CO3.N24.C45 |
CHEMBL1372216 | CC(=O)c1cccc(NC(=S)N2CCC(Cc3ccccc3)CC2)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=S][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][=Branch1] | N4C(=S)N1CCC6CC1.c15cccc4c1.c17ccccc1.CC5=O.C67 |
CHEMBL1372217 | CC(NC(=S)NC(=O)c1ccccc1Br)c1ccccc1 | [C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1Br.c15ccccc1.N3C(=S)N2.CC35.C24=O |
CHEMBL1372218 | Cc1ccc(COCC(CC(C)C)N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CCC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring2][P][C][O][C][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][C][Ring2][Ring1][Ring1][=O][C][=C][Ring2][Ring2][C] | N18CCN4CCC1=O.Cc1ccc9cc1.C6C8CC(C)C.c17cccc%10c1.C%10(F)(F)F.C47=O.C59.O56 |
CHEMBL1372219 | Cc1ccc(/C=C/C(=O)O)cc1S(=O)(=O)N(C)CCO | [C][C][=C][C][=C][Branch1][Branch2][/C][=C][/C][=Branch1][C][=O][O][C][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][O] | Cc1ccc(C=4)cc1S3(=O)=O.C=4C(=O)O.N23C.C2CO |
CHEMBL4945697 | C[C@H]1CCCCN1C(=O)NCCc1cnoc1 | [C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=N][O][C][=Ring1][Branch1] | CC1CCCCN12.c15cnoc1.C23=O.C4C5.N34 |
CHEMBL4945698 | COc1ccc(CCc2nnc(CCC(=O)N3CCC[C@H](OC)C3)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][Ring1][O][C][C][Ring1][Branch2][O][Ring1][P][C][=C][Ring2][Ring1][=Branch2] | c16ccc9cc1.N14CCCC5C1.c17nnc8o1.C8CC4=O.C9C7.CO6.O5C |
CHEMBL1372220 | CCC(CC)C(=O)Nc1nnc(SCc2cc(=O)n3cccc(C)c3n2)s1 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=N][Ring1][N][S][Ring2][Ring1][Ring1] | c17cc(=O)n2cccc(C)c2n1.CCC(CC)C4=O.c16nnc8s1.N46.S58.C57 |
CHEMBL1364132 | O=C(CN1CCCN(Cc2ccccc2F)S1(=O)=O)Nc1ccc(F)c(Cl)c1 | [O][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][=C][=Branch1][C][=O][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2] | N14CCCN5S1(=O)=O.c16ccc(F)c(Cl)c1.c17ccccc1F.O=C3C4.C57.N36 |
CHEMBL1364134 | CCCCc1ccc(NC(S)=NCCO)cc1 | [C][C][C][C][C][=C][C][=C][Branch1][#Branch2][N][C][Branch1][C][S][=N][C][C][O][C][=C][Ring1][=N] | c13ccc2cc1.N2C(S)=NCCO.CCCC3 |
CHEMBL4945708 | CC(C)CC(=O)N1C[C@@H](CO)[C@H](NC(=O)c2ccccc2)C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C@@H1][Branch1][Ring1][C][O][C@H1][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S] | N13CC5C7C1.CC(C)CC3=O.c16ccccc1.C46=O.C7O.N45 |
CHEMBL4945709 | CCCc1nc2nc(C)nn2c(O)c1NC(=O)Nc1cc(OC)cc(OC)c1 | [C][C][C][C][=N][C][=N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][Branch1][C][O][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c19nc2nc(C)nn2c(O)c17.c18cc5cc6c1.CCC9.C34=O.N37.N48.O5C.O6C |
CHEMBL4945710 | COCc1noc(C[C@H]2CN(C(=O)Nc3ccc4[nH]ccc4c3)CCO2)n1 | [C][O][C][C][=N][O][C][Branch2][Ring1][S][C][C@H1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][O][Ring2][Ring1][C][=N][Ring2][Ring1][Branch2] | c18ccc2[nH]ccc2c1.C19CN5CCO1.c1%10noc%11n1.C56=O.CO7.C7%10.C9%11.N68 |
CHEMBL4945711 | Cc1ccc2c(c1)CN(C(=O)c1cccc(OC(C)C)n1)CCO2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring2] | Cc1ccc2c(c1)CN3CCO2.c16cccc5n1.C36=O.C4(C)C.O45 |
CHEMBL1366098 | COc1ccc(-c2c(C)nn(-c3ccccc3)c2NC(C)=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][=Branch1][O][C] | c15ccc9cc16.c19c(C)nn8c17.c18ccccc1.C4(C)=O.CO5.N47.O6C |
CHEMBL1366099 | COc1ccc(CN2CCC(n3nccc3NC(=O)CCc3ccccc3)CC2)c(C)c1C | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][C][N][C][C][C][Branch2][Ring1][#Branch1][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=C][C] | c15ccc8c(C)c1C.N16CCC%10CC1.n1%10nccc17.c19ccccc1.C4(=O)CC9.CO5.C68.N47 |
CHEMBL4945180 | O=C(NCc1cncc(-c2ccsc2)c1)c1ccc(Cl)s1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][=C][N][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1] | c16cncc7c1.c15ccc(Cl)s1.c17ccsc1.O=C35.N34.C46 |
CHEMBL4945181 | O=C(NC1CCCCC1)c1c(OCC2CC2)cc(=O)n2c1CCOCC2 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][=C][C][=Branch1][C][=O][N][C][=Ring1][N][C][C][O][C][C][Ring1][#Branch1] | c17c5cc(=O)n2c1CCOCC2.C16CCCCC1.O=C37.C18CC1.N36.O45.C48 |
CHEMBL4945182 | CN(C)c1ccc([C@H]2CC3(C)NC(=O)C2C(=O)N3)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C@H1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Ring1][Branch2][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring1][P] | C15CC2(C)NC(=O)C1C(=O)N2.c14ccc5cc1.CN4C |
CHEMBL4945183 | CC1COC(NC(=O)c2ccccc2)C(NC(=O)c2ccccc2)O1 | [C][C][C][O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch2] | CC1COC5C6O1.c17ccccc1.c18ccccc1.C37=O.C48=O.N35.N46 |
CHEMBL1366102 | O=C(N1CCCCC1)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)CC1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][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][C][Ring2][Ring1][Branch1] | N14CCN5CC1.N13CCCCC1.c17ccccc1.c18ccccc1.O=C34.C56=O.N678 |
CHEMBL1366103 | CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(C)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][N][=C][Branch1][Ring1][C][#N][C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)OC(N)=C(C#N)C14.c14cccc(C)c1.CC3.O23 |
CHEMBL1366227 | O=C(NCc1ccccc1)c1cc(Sc2cccc(Cl)c2)nc2ccccc12 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=N][S][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][C][=C][C][=C][C][=C][Ring2][Ring1][C][Ring1][=Branch1] | c15cc7nc2ccccc12.c18cccc(Cl)c1.c16ccccc1.O=C35.N34.C46.S78 |
CHEMBL1366228 | CC12CC3(C)CC(C)(C1)CC(C(=O)NCCc1ccc(S(N)(=O)=O)cc1)(C2)C3 | [C][C][C][C][Branch1][C][C][C][C][Branch1][C][C][Branch1][Ring2][C][Ring1][Branch2][C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][Branch1][Branch1][C][Ring2][Ring1][#Branch2][C][Ring2][Ring1][=Branch2] | CC12CC36CC(C)(C1)CC(C)(C3)C2.c17ccc(S(N)(=O)=O)cc1.C46=O.C5C7.N45 |
CHEMBL4945191 | CN(Cc1ncc[nH]1)C(=O)NC[C@H]1CC[C@@H]2C[C@H]1C2(C)C | [C][N][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C@@H1][C][C@H1][Ring1][=Branch1][C][Ring1][Ring2][Branch1][C][C][C] | C18CCC2CC1C2(C)C.c17ncc[nH]1.CN35.C34=O.C57.N46.C68 |
CHEMBL4945192 | CC(=O)Nc1ccc(N2C[C@@]34C=C[C@@H](O3)C(C(=O)NCc3ccncc3)C4C2=O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][Branch1][N][C][C@@][C][=C][C@@H1][Branch1][Ring2][O][Ring1][Branch1][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Ring1][P][C][Ring2][Ring1][Ring2][=O][C][=C][Ring2][Ring1][O] | N1%11CC23C=CC(O2)C9C3C1=O.c18ccc%11cc1.c1%10ccncc1.CC5=O.C69=O.N58.N67.C7%10 |
CHEMBL4945193 | Cn1cc(S(=O)(=O)N2CCCCCC2)cc1C(=O)Nc1cccc(F)c1 | [C][N][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | Cn1cc(S4(=O)=O)cc16.N14CCCCCC1.c15cccc(F)c1.C36=O.N35 |
CHEMBL4945194 | Cc1cccc(C(=O)N2C[C@H](F)C[C@H]2C(=O)N2CCOCC2)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][C@H1][Branch1][C][F][C][C@H1][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1][C] | Cc1cccc6c1C.N13CC(F)CC15.N14CCOCC1.C36=O.C45=O |
CHEMBL4945195 | Cn1cnc(C(=O)N2CCCc3ccccc3CC2)n1 | [C][N][C][=N][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][=N][Ring2][Ring1][Ring1] | N14CCCc2ccccc2CC1.Cn1cnc5n1.C45=O |
CHEMBL1367955 | CC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCO4)C2=O)c1C | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring2][=Branch1][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][Ring1][P][=O][=C][Ring2][Ring1][O][C] | c18ccc2c(c1)OCCO2.N17C(=O)NC8(C)C1=O.c16c(C)[nH]c5c1C.C5(=O)C7.CC6=O |
CHEMBL4945215 | COc1ccccc1OC(C)(C)C(=O)NCc1ncc[nH]1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1] | c14ccccc15.C3(C)(C)C2=O.c17ncc[nH]1.CO4.O35.N26.C67 |
CHEMBL4945216 | COCCOCC(=O)N1CC[C@@H]2CN(Cc3ccccc3)[C@@H]2C1 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C@@H1][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Ring1][O][C][Ring1][#C] | N14CCC2CN8C2C1.c19ccccc1.C7C4=O.C5C6.CO5.O67.C89 |
CHEMBL4945217 | Cc1ccc(CN2CCC(N3CC[C@@H]4CCCC[C@H]4C3)CCC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][C][N][C][C][C][Branch1][#C][N][C][C][C@@H1][C][C][C][C][C@H1][Ring1][=Branch1][C][Ring1][#Branch2][C][C][C][Ring1][P][=O][C][=C][Ring2][Ring1][=Branch2] | N15CCC2CCCCC2C1.N16CCC5CCC1=O.Cc1ccc7cc1.C67 |
CHEMBL4945218 | O=C1N[C@H](Cc2c[nH]c3ccccc23)C(=O)N1c1cncc(Br)c1 | [O][=C][N][C@H1][Branch1][#C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][S][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15c[nH]c2ccccc12.O=C1NC4C(=O)N16.c16cncc(Br)c1.C45 |
CHEMBL4945219 | Cc1nn(C)c(C)c1C1OCCC1CNC(C)c1ccccc1Cl | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][O][C][C][C][Ring1][Branch1][C][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1nn(C)c(C)c16.c15ccccc1Cl.C16OCCC14.C35C.C24.N23 |
CHEMBL4945220 | N#Cc1ccc(C(=O)N2C3CCC2CC(n2nccn2)C3)cc1 | [N][#C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][Branch2][N][N][=C][C][=N][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | N14C2CCC1CC6C2.N#Cc1ccc5cc1.n16nccn1.C45=O |
CHEMBL4945221 | O=C(NCC1CCCN2CCCCC12)c1cc(-c2cccnc2)[nH]n1 | [O][=C][Branch1][P][N][C][C][C][C][C][N][C][C][C][C][C][Ring1][#Branch2][Ring1][=Branch1][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][NH1][N][=Ring1][O] | C16CCCN2CCCCC12.c15cc7[nH]n1.c17cccnc1.O=C35.N34.C46 |
CHEMBL4945222 | CS(=O)(=O)C[C@H]1CCCN(Cc2ccc3cccc(Cl)c3n2)C1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][C][=C][C][=C][C][=C][C][=C][Branch1][C][Cl][C][Ring1][#Branch1][=N][Ring1][O][C][Ring2][Ring1][C] | c15ccc2cccc(Cl)c2n1.C16CCCN4C1.CS(=O)(=O)C6.C45 |
CHEMBL4945223 | Cc1ccccc1CN1CCCN(C(=O)C2=NN(C)C(=O)CC2)CC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][C][Ring1][P] | C3(=O)C1=NN(C)C(=O)CC1.N14CCCN3CC1.Cc1ccccc15.C45 |
CHEMBL4945224 | Cn1ncc2c(Nc3cnn(C(C)(C)C)c3)ncnc21 | [C][N][N][=C][C][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1ncc2c4ncnc21.c15cnn6c1.C6(C)(C)C.N45 |
CHEMBL1367958 | CCOc1cc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)ccc1OCC(N)=O | [C][C][O][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][=N][C][Branch1][C][C][=O][=C][C][=C][Ring2][Ring1][=Branch1][O][C][C][Branch1][C][N][=O] | C18NC(=O)NC(c2ccccc2)=C1C(C)=O.c16cc8ccc17.C5C(N)=O.CC4.O46.O57 |
CHEMBL1367959 | CCOC(=O)c1c(C)n(-c2ccc(F)cc2)c2ccc(O)cc12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][O][C][=C][Ring2][Ring1][C][Ring1][#Branch1] | c15c(C)n6c2ccc(O)cc12.c16ccc(F)cc1.C35=O.CC4.O34 |
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