ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4942695 | COc1nc(NCC2CCC(O)C2)nc(N2CCCCCC2)n1 | [C][O][C][=N][C][Branch1][=N][N][C][C][C][C][C][Branch1][C][O][C][Ring1][=Branch1][=N][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Branch1] | c13nc5nc6n1.N16CCCCCC1.C17CCC(O)C1.CO3.N45.C47 |
CHEMBL4942696 | Cc1ccc2c(c1)NC(=O)c1cc(S(=O)(=O)N3CCCCC3)c(N3CCOCC3)cc1O2 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O][Ring2][Ring1][N] | Cc1ccc2c(c1)NC(=O)c1cc(S4(=O)=O)c5cc1O2.N14CCCCC1.N15CCOCC1 |
CHEMBL4942697 | COCCn1cc(CC(=O)N2CCCC2)c2cccnc21 | [C][O][C][C][N][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][P] | n15cc6c2cccnc21.N13CCCC1.C6C3=O.C4C5.CO4 |
CHEMBL1365567 | COC(=O)c1ccccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][=N][=O] | c17ccc2c(c1)C(=O)N8C2=O.c16ccccc15.c19ccco1.C36=O.C47=O.CO3.N45.C89 |
CHEMBL1365568 | Cc1cc(C)n(CC(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4nnc(C)s4)CSC23)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring2][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][Branch1][=N][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][S][C][Ring2][Ring1][Ring2][Ring1][P][N][=Ring2][Ring1][=C] | C17C(=O)N2C(C(=O)O)=C(C6)CSC12.Cc1cc(C)n8n1.c19nnc(C)s1.C8C5=O.N57.S69 |
CHEMBL1365569 | CC1(C)C=C(c2ccc(O)cc2)CC(C)(C)N1 | [C][C][Branch1][C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][Branch1][C][C][N][Ring1][S] | CC1(C)C=C(c2ccc(O)cc2)CC(C)(C)N1 |
CHEMBL1367276 | CCC(=O)N1c2ccc(S(=O)(=O)CCC(=O)NCc3cccs3)cc2CC1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2][C][C][Ring2][Ring1][#Branch1][C] | N14c2ccc(S(=O)(=O)CCC5=O)cc2CC1C.c17cccs1.CCC4=O.N56.C67 |
CHEMBL4942774 | COCC(=O)N1CCC[C@H]1C(=O)OC | [C][O][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][=Branch1][C][=O][O][C] | N13CCCC15.C4C3=O.C25=O.CO4.O2C |
CHEMBL4942775 | O=C(CCCOc1ccccc1)N1CCC[C@H](c2nnc[nH]2)C1 | [O][=C][Branch1][=N][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C@H1][Branch1][Branch2][C][=N][N][=C][NH1][Ring1][Branch1][C][Ring1][O] | N13CCCC6C1.O=C3CCC4.c15ccccc1.c16nnc[nH]1.O45 |
CHEMBL4942776 | Cc1nn2c(=O)c3ccccc3nc2n(N)c1=O | [C][C][=N][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N][Branch1][C][N][C][Ring1][S][=O] | Cc1nn2c(=O)c3ccccc3nc2n(N)c1=O |
CHEMBL4942777 | COc1ncccc1NC(=O)c1ccoc1C | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C] | c13ncccc14.c15ccoc1C.C25=O.CO3.N24 |
CHEMBL1367277 | Cc1cc(OCCn2ccnc2)cc(C(C)C)c1 | [C][C][=C][C][Branch1][O][O][C][C][N][C][=C][N][=C][Ring1][Branch1][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][P] | Cc1cc4cc6c1.n15ccnc1.C3C5.C6(C)C.O34 |
CHEMBL1367405 | COC(=O)CCC(=O)OC1(C)C(=O)C=C2C=C(C3CC3)N(CCN3CCOCC3)C=C2C1=O | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][P][C][Ring2][Ring1][#Branch1][=O] | C16(C)C(=O)C=C2C=C(C3CC3)N7C=C2C1=O.C4(=O)CCC5=O.N18CCOCC1.C7C8.CO4.O56 |
CHEMBL1367406 | CCCN=C(S)N1CCC(C(=O)c2ccc3c(c2)OCCO3)CC1 | [C][C][C][N][=C][Branch1][C][S][N][C][C][C][Branch2][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][C] | CCCN=C(S)N1CCC4CC1.c15ccc2c(c1)OCCO2.C45=O |
CHEMBL1367407 | CCn1nc(-c2ccc(C)cc2)nc2c(=O)n(C)c(=O)nc1-2 | [C][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][=C][Ring2][Ring1][Ring2][Ring1][=Branch2] | n13nc4nc2c(=O)n(C)c(=O)nc1-2.c14ccc(C)cc1.CC3 |
CHEMBL4942836 | c1ccn2c(CCCNc3ncnc4oncc34)nnc2c1 | [C][C][=C][N][C][Branch2][Ring1][C][C][C][C][N][C][=N][C][=N][C][O][N][=C][C][Ring1][=Branch2][=Ring1][Branch1][=N][N][=C][Ring2][Ring1][C][C][=Ring2][Ring1][=Branch1] | c1ccn2c7nnc2c1.c16ncnc2oncc12.C7CC5.N56 |
CHEMBL4942837 | Cc1cnc2c(c1)N(C(=O)c1ccc(C(F)(F)F)nc1)CCO2 | [C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][C][C][O][Ring2][Ring1][Ring1] | Cc1cnc2c(c1)N3CCO2.c14ccc5nc1.C5(F)(F)F.C34=O |
CHEMBL4942838 | Brc1cnc(NCn2nnc3ccccc32)c(Br)c1 | [Br][C][=C][N][=C][Branch1][S][N][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][Br][=C][Ring2][Ring1][C] | n15nnc2ccccc21.Brc1cnc4c(Br)c1.N4C5 |
CHEMBL4942839 | O=c1oc2ccccc2n1Cc1cn(CCC2=CCCCC2)nn1 | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=C][N][Branch1][O][C][C][C][=C][C][C][C][C][Ring1][=Branch1][N][=N][Ring1][=N] | O=c1oc2ccccc2n13.C4CC1=CCCCC1.c15cn4nn1.C35 |
CHEMBL4942840 | Cc1nc(N2CCC[C@H](C(=O)NCc3ccccn3)C2)c2c(C)c(C)oc2n1 | [C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C][C@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][S][=C][C][Branch1][C][C][=C][Branch1][C][C][O][C][Ring1][#Branch1][=N][Ring2][Ring1][O] | Cc1nc6c2c(C)c(C)oc2n1.N16CCCC7C1.c18ccccn1.C47=O.N45.C58 |
CHEMBL4942841 | COc1ccccc1OCCN1C[C@@H](C(=O)NCC2CCOCC2)CC1=O | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][C][C@@H1][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][=O] | c15ccccc16.N19CC8CC1=O.C1%10CCOCC1.C4C9.C38=O.CO5.O46.N37.C7%10 |
CHEMBL1367408 | O=C(COC(=O)c1ccc(S(=O)(=O)NCc2ccco2)cc1)NCC1CCCCC1 | [O][=C][Branch2][Ring1][P][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][N][C][C][C][C][C][C][C][Ring1][=Branch1] | c19ccc(S8(=O)=O)cc1.C1%11CCCCC1.c1%10ccco1.O=C4C5.C39=O.O35.N68.C6%10.N47.C7%11 |
CHEMBL1367409 | COc1ccc(CCNC(=O)CSc2n[nH]c(N)n2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][S][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.c19n[nH]c(N)n1.C3(=O)C7.C8C6.CO4.N36.S79.O5C |
CHEMBL1367410 | COc1ccc(C(=O)COC(=O)CNC(=O)c2cc(OC)cc(OC)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch2] | c1%11cc7cc8c1.c16ccc%10cc1.C%10(=O)C5.C3(=O)C9.C4%11=O.CO6.O35.N49.O7C.O8C |
CHEMBL1369429 | COc1ccc(/C=C2/NC(=O)N(Cc3ccccc3F)C2=O)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][/C][=C][/N][C][=Branch1][C][=O][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring1][=C][=O][C][=C][Ring2][Ring1][=Branch1][O][C] | c14ccc(C=6)cc15.C1=6NC(=O)N7C1=O.c18ccccc1F.CO4.C78.O5C |
CHEMBL4942887 | CC1CCCC(C(=O)N2CC3CCC2C3)C1 | [C][C][C][C][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][Ring1][#C] | CC1CCCC5C1.N14CC2CCC1C2.C45=O |
CHEMBL4942888 | Cc1cc(N2CCCC2=O)c(NC(=O)CCc2ccccc2)cc1NC(=O)CCc1ccccc1 | [C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc9c5cc16.N19CCCC1=O.c17ccccc1.c18ccccc1.C3(=O)CC7.C4(=O)CC8.N35.N46 |
CHEMBL4942889 | CCC[C@@]1(C2CCN(C(=O)Cn3nc(C)cc3C)CC2)NC(=O)N(CCc2cccs2)C1=O | [C][C][C][C@@][Branch2][Ring1][O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][C][=C][C][=C][S][Ring1][Branch1][C][Ring2][Ring1][=N][=O] | C179NC(=O)N6C1=O.C19CCN4CC1.n15nc(C)cc1C.c18cccs1.C4(=O)C5.CCC7.C6C8 |
CHEMBL4942890 | COc1ccccc1[C@@H]1CN(Cc2nnc(C)s2)[C@@H]2C3CCN(CC3)[C@@H]21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch1][N][C][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C@@H1][C][C][C][N][Branch1][Branch1][C][C][Ring1][=Branch1][C@@H1][Ring1][Branch2][Ring2][Ring1][C] | C17CN5C2C3CCN(CC3)C12.c14ccccc17.c16nnc(C)s1.CO4.C56 |
CHEMBL4942891 | CCCN(C)c1nccc(N2CCN[C@@H]3CS(=O)(=O)C[C@@H]32)n1 | [C][C][C][N][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][Ring2][N][C][C][N][C@@H1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C@@H1][Ring1][#Branch1][Ring1][O][=N][Ring1][P] | N16CCNC2CS(=O)(=O)CC21.c15nccc6n1.CCC4.N45C |
CHEMBL4942893 | CCC1=Nc2ccccc2N=C(NC(=O)c2ccc(F)cc2)[C@H]1c1ccc(OC)c(OC)c1 | [C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C@H1][Ring2][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | CCC1=Nc2ccccc2N=C(N3)C17.c17ccc4c5c1.c16ccc(F)cc1.C36=O.O4C.O5C |
CHEMBL4942894 | O=C(Nc1ccnn1C1CCC1)N[C@H]1C[C@H](c2ccc(F)cc2F)C1 | [O][=C][Branch1][#C][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring2][N][C@H1][C][C@H1][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][N] | c18ccc(F)cc1F.c15ccnn17.C16CC8C1.C17CCC1.O=C34.N35.N46 |
CHEMBL1369431 | Cc1nc2cc(NS(=O)(=O)c3cccc4cccnc34)ccc2s1 | [C][C][=N][C][=C][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][S][Ring2][Ring1][#Branch1] | S5(=O)(=O)c1cccc2cccnc12.Cc1nc2cc6ccc2s1.N56 |
CHEMBL1372167 | Cc1nnc(NC(=O)c2csc3c2CCCC3)s1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][S][C][=C][Ring1][Branch1][C][C][C][C][Ring1][=Branch1][S][Ring1][P] | c16csc2c1CCCC2.Cc1nnc5s1.C46=O.N45 |
CHEMBL1372168 | CCOc1ccc(N2C(=O)CC(N3CCOCC3)C2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=O][C][=C][Ring2][Ring1][Ring1] | N17C(=O)CC6C1=O.c15ccc7cc1.N16CCOCC1.CC4.O45 |
CHEMBL1372169 | CC(=O)Nc1ccc(S(=O)(=O)N2CCN(Cc3cccs3)CC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][=C][Ring2][Ring1][Branch1] | c17ccc(S6(=O)=O)cc1.N16CCN5CC1.c18cccs1.CC4=O.N47.C58 |
CHEMBL1372170 | CCCn1c(=O)c(C(=O)NCc2ccc3c(c2)OCO3)c(O)c2ccccc21 | [C][C][C][N][C][=Branch1][C][=O][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][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch2] | n17c(=O)c6c(O)c2ccccc21.c18ccc2c(c1)OCO2.CCC7.C46=O.N45.C58 |
CHEMBL1372180 | Cc1cccc(Oc2ccccc2NC(=O)CSCC(=O)Nc2cc(C)on2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][P][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=C][Ring2][Ring1][N] | Cc1cccc5c1.c16ccccc1%10.c19cc(C)on1.C3(=O)C7.C8C4=O.O56.N3%10.S78.N49 |
CHEMBL4943026 | N#Cc1cnc(NC(=O)c2ccco2)s1 | [N][#C][C][=C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][=N] | N#Cc1cnc4s1.c15ccco1.C35=O.N34 |
CHEMBL4943027 | CCCn1cc(C(=O)N2C[C@H]3CCC[C@@]3(CO)C2)c(C)n1 | [C][C][C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C@@][Ring1][Branch1][Branch1][Ring1][C][O][C][Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring1][C] | N14CC2CCCC27C1.n16cc5c(C)n1.CCC6.C45=O.C7O |
CHEMBL4943028 | CC(C)Cc1nsc(NCC#CCO)n1 | [C][C][Branch1][C][C][C][C][=N][S][C][Branch1][#Branch1][N][C][C][#C][C][O][=N][Ring1][O] | c14nsc3n1.C2C#CCO.CC(C)C4.N23 |
CHEMBL4943029 | O=C(NCCNc1cc(Nc2ccccn2)ncn1)c1cccc(Cl)c1 | [O][=C][Branch2][Ring1][Branch2][N][C][C][N][C][=C][C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][=N][Ring1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16cc7ncn1.c19cccc(Cl)c1.c18ccccn1.O=C39.C4C5.N34.N56.N78 |
CHEMBL4943030 | COc1cccc(CNC(=O)CC2CC(F)(F)C2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][F][Branch1][C][F][C][Ring1][=Branch1][=C][Ring1][P] | c14cccc7c1.C16CC(F)(F)C1.C3(=O)C6.CO4.C57.N35 |
CHEMBL1372181 | Cc1cc(C(=O)NCCCc2ccccc2)no1 | [C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][P] | Cc1cc5no1.c16ccccc1.C4CC6.C35=O.N34 |
CHEMBL1372182 | CCOCc1cc(CN2CCC(CCC(=O)NC3CC3)CC2)ccc1OC | [C][C][O][C][C][=C][C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][C][Ring1][=C][=C][C][=C][Ring2][Ring1][Branch1][O][C] | c1%11cc%12ccc17.N18CCC%10CC1.C%10CC4=O.C19CC1.CC5.O56.C6%11.C8%12.N49.O7C |
CHEMBL1365449 | CC1CCC(C(=O)NC(C(=O)OCC(=O)c2ccc(Br)cc2)C(C)C)CC1 | [C][C][C][C][C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Branch1][C][C][C][C][C][Ring2][Ring1][#Branch2] | CC1CCC7CC1.C6(C3=O)C(C)C.c18ccc(Br)cc1.C5C8=O.C47=O.N46.O35 |
CHEMBL4943106 | CCC1(CC)CCCN(C(=O)c2ccnnc2)CC1 | [C][C][C][Branch1][Ring1][C][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=N][N][=C][Ring1][=Branch1][C][C][Ring1][P] | C156CCCN3CC1.c14ccnnc1.C34=O.CC5.C6C |
CHEMBL4943107 | Cc1cc(C(=O)N2CCS(=O)(=O)C3CCCC32)oc1C | [C][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][Ring1][O][O][C][=Ring2][Ring1][C][C] | N14CCS(=O)(=O)C2CCCC21.Cc1cc5oc1C.C45=O |
CHEMBL1365450 | CC(Sc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1)C(=O)Nc1ccc(F)cc1 | [C][C][Branch2][Ring1][O][S][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][NH1][Ring1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16nc7c(C#N)c(=O)[nH]1.c15ccc(F)cc1.c17ccccc1.CC4C3=O.S46.N35 |
CHEMBL1365451 | COc1ccccc1C(=O)NC(=O)COC(=O)C1CC1C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C] | c16ccccc18.C4(=O)C5.C17CC1C.C38=O.C27=O.CO6.N34.O25 |
CHEMBL1365452 | CC(C)c1ccc(C(=O)N2CCN(c3cnn(C)c(=O)c3Cl)CC2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][Cl][C][C][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c15cnn(C)c(=O)c1Cl.c17ccc6cc1.N14CCN5CC1.CC7C.C46=O |
CHEMBL1365453 | O=C(NCc1ccncc1)C(=O)Nc1nccs1 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c16ccncc1.O=C2C3=O.c15nccs1.N24.C46.N35 |
CHEMBL4943160 | O=C(NCc1ccccc1)c1cc(-c2ccccc2Cl)nn1-c1cccc(Cl)c1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][N][Ring1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c15cc8nn17.c18ccccc1Cl.c17cccc(Cl)c1.c16ccccc1.O=C35.N34.C46 |
CHEMBL4943161 | C[C@H](NC(=O)N1CCC(CN2CCc3ccccc32)CC1)c1ccncc1 | [C][C@H1][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | N17CCc2ccccc21.N15CCC8CC1.c19ccncc1.CC69.C45=O.N46.C78 |
CHEMBL4943163 | CC(C)c1cc(C(=O)NCc2cncn2C2CC2)on1 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][O][N][=Ring1][P] | c16cc5on1.c17cncn18.CC6C.C35=O.C18CC1.N34.C47 |
CHEMBL4943164 | COc1nn(C)c(C)c1NC(=O)N1CCN(c2cc(C)nc(N)n2)CC1 | [C][O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=C][C][Branch1][C][C][=N][C][Branch1][C][N][=N][Ring1][Branch2][C][C][Ring1][=C] | c15nn(C)c(C)c17.c16cc(C)nc(N)n1.N14CCN6CC1.C34=O.CO5.N37 |
CHEMBL4943165 | COC(=O)c1ccnc(NS(=O)(=O)Cc2ccc(C)c(F)c2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][=C][Ring2][Ring1][Ring1] | c17ccc(C)c(F)c1.c16ccnc5c1.S4(=O)(=O)C7.C36=O.CO3.N45 |
CHEMBL4943166 | CCOC(=O)c1sc2nc(-c3ccc(C(C)C)cc3)c(NCc3cccc(C)c3)n2c1C | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring2][Ring1][#Branch1][C][=Ring2][Ring1][#Branch2][C] | c18sc2nc%11c7n2c1C.c1%11ccc9cc1.c1%10cccc(C)c1.C48=O.C9(C)C.CC5.O45.N67.C6%10 |
CHEMBL1365573 | Cc1ccc(-n2nc3c(=O)n(CCCC(=O)NCc4ccccc4Cl)nc(C)c3c2C)cc1 | [C][C][=C][C][=C][Branch2][Ring2][N][N][N][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Branch1][C][C][C][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=Branch2][C][C][=C][Ring2][Ring1][S] | n19nc2c(=O)n7nc(C)c2c1C.Cc1ccc9cc1.c18ccccc1Cl.C7CCC5=O.N56.C68 |
CHEMBL1365574 | Cc1ccc(S(=O)(=O)n2nc(-c3ccc(Cl)cc3)nc2NCc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | Cc1ccc(S(=O)(=O)n2nc7nc25)cc1.c17ccc(Cl)cc1.c16ccccc1.N45.C46 |
CHEMBL1367279 | CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)c(NC(=O)COC(=O)c2cc(O)c3ccccc3c2O)c1 | [C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][O][O][=C][Ring2][Ring1][#Branch2] | c1%11cc(O)c2ccccc2c1O.S8(=O)(=O)c1ccc(Cl)c%10c1.c19ccccc1.C5(=O)C6.N789.C4%11=O.CC7.N5%10.O46 |
CHEMBL1367280 | Cc1cc(C)cc(NC(=O)Nc2ccc3c(c2)N(C)C(=O)CS3)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][S][Ring1][=Branch2][=C][Ring2][Ring1][#Branch1] | c17ccc2c(c1)N(C)C(=O)CS2.Cc1cc6cc(C)c1.C45=O.N46.N57 |
CHEMBL1367281 | CC(C)(C)c1onc(OCP(=O)(O)O)c1C[C@@H](N)C(=O)O | [C][C][Branch1][C][C][Branch1][C][C][C][O][N][=C][Branch1][O][O][C][P][=Branch1][C][=O][Branch1][C][O][O][C][=Ring1][O][C][C@@H1][Branch1][C][N][C][=Branch1][C][=O][O] | c13onc2c14.O2CP(=O)(O)O.C4C(N)C(=O)O.CC3(C)C |
CHEMBL4943239 | COC(=O)[C@@H](NCC(=O)Nc1ccccc1)C(C)(C)C | [C][O][C][=Branch1][C][=O][C@@H1][Branch1][S][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C] | C2(=O)C4C(C)(C)C.c16ccccc1.C5C3=O.CO2.N45.N36 |
CHEMBL4943240 | O=C(NCc1ccoc1)c1ccc2c(c1)OCO2 | [O][=C][Branch1][#Branch2][N][C][C][C][=C][O][C][=Ring1][Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c15ccc2c(c1)OCO2.c16ccoc1.O=C35.N34.C46 |
CHEMBL1367282 | CCOC(=O)N1CCN(C(=O)c2cc(Cl)ccc2NC(=O)c2ccc(OC)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch2] | c1%10cc(Cl)ccc19.N14CCN5CC1.c1%11ccc8cc1.C34=O.C5%10=O.C6%11=O.CC7.O37.N69.O8C |
CHEMBL1367283 | CCOc1ccccc1NC(=O)Cn1nnc(C(=O)NCc2ccc(F)cc2)c1N | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][S][N] | c16ccccc18.n1%10nnc9c1N.c1%11ccc(F)cc1.C3(=O)C%10.C49=O.CC5.O56.N38.N47.C7%11 |
CHEMBL1367284 | CC(C)(C)NC(=O)Cn1nnc(-c2ccc(OCc3c(F)cccc3Cl)cc2)n1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Ring1][S][=N][Ring2][Ring1][Branch1] | c19c(F)cccc1Cl.c1%10ccc6cc1.n18nnc%10n1.CC7(C)C.C4(=O)C8.N47.O56.C59 |
CHEMBL1367285 | CCCCn1c(S)nnc1-c1csc(C(C)C)c1 | [C][C][C][C][N][C][Branch1][C][S][=N][N][=C][Ring1][=Branch1][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][Ring1][Branch2] | n12c4nnc1S.c14csc3c1.CCCC2.C3(C)C |
CHEMBL4943320 | Nc1c(NC(=O)N2CCOCC2)c(-c2ccccc2)nn1-c1ccc(F)cc1 | [N][C][=C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring2][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Nc1c5c7nn16.c16ccc(F)cc1.N14CCOCC1.c17ccccc1.C34=O.N35 |
CHEMBL4943321 | c1ccc(-c2noc(CCN3CCOC[C@@H]3CC3CC3)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][#Branch2][C][=N][O][C][Branch1][P][C][C][N][C][C][O][C][C@@H1][Ring1][=Branch1][C][C][C][C][Ring1][Ring1][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | N14CCOCC15.c1ccc8cc1.c18noc6n1.C6C4.C17CC1.C57 |
CHEMBL4943322 | CCC(C)(C)NC(=O)[C@H](C)Oc1cc(OC)ccc1C(C)=O | [C][C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Branch1][C][C][=O] | c14cc5ccc17.CCC6(C)C.C2(=O)C3C.C7(C)=O.N26.O34.O5C |
CHEMBL4943323 | CCOc1ccnc(NCC[C@H]2CCCCN2C)n1 | [C][C][O][C][=C][C][=N][C][Branch1][=N][N][C][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][=N][Ring1][S] | c14ccnc6n1.C17CCCCN1C.C5C7.CC3.O34.N56 |
CHEMBL1369298 | CCn1cnc2c(Nc3ccc(CCC(=O)N=C(N)N)cc3)nc(C#N)nc21 | [C][C][N][C][=N][C][=C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][N][N][C][=C][Ring1][=C][N][=C][Branch1][Ring1][C][#N][N][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][#Branch2] | n16cnc2c4nc(C#N)nc21.C7CC(=O)N=C(N)N.c15ccc7cc1.CC6.N45 |
CHEMBL1369300 | COCCN(C(=O)COC(=O)c1nc(Cl)ccc1Cl)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O | [C][O][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=N][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][=C][Branch1][C][N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][Ring1][#C][=O] | c18c(N)n%10c(=O)[nH]c1=O.c19nc(Cl)ccc1Cl.c1%11ccccc1.C4(=O)C6.C5C7.N478.C39=O.CO5.O36.C%10%11 |
CHEMBL4943370 | COc1ccnc(N2CCCC3CN(C)CCC32)n1 | [C][O][C][=C][C][=N][C][Branch2][Ring1][C][N][C][C][C][C][C][N][Branch1][C][C][C][C][C][Ring1][#Branch1][Ring1][O][=N][Ring1][P] | N15CCCC2CN(C)CCC21.c14ccnc5n1.CO4 |
CHEMBL4943371 | CC(=O)N1CCCN(C(=O)Cn2ccc3ccccc32)CC1 | [C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | n16ccc2ccccc21.N14CCCN5CC1.C5(=O)C6.CC4=O |
CHEMBL4943372 | CC1CN(C(=O)C(Cc2ccccc2)NC(=O)c2ccccc2)CC(C)O1 | [C][C][C][N][Branch2][Ring1][=C][C][=Branch1][C][=O][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][O][Ring2][Ring1][#Branch2] | CC1CN3CC(C)O1.C3(=O)C5C7.c17ccccc1.c16ccccc1.C46=O.N45 |
CHEMBL4943373 | O=C(OCC(=O)N1CCCCC1)c1cc(C2CC2)nc2ccccc12 | [O][=C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c16cc7nc2ccccc12.N14CCCCC1.C5C4=O.O=C36.C17CC1.O35 |
CHEMBL4943374 | CC1=C(C(=O)c2ccccc2)[C@@](NC(=O)c2cccnc2)(C(F)(F)F)C(=O)N1CCc1ccccc1 | [C][C][=C][Branch1][=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][N][=C][Ring1][=Branch1][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][Ring2][Ring1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1=C(C5=O)C48C(=O)N17.c15ccccc1.c16cccnc1.c19ccccc1.C8(F)(F)F.C36=O.C7C9.N34 |
CHEMBL4943375 | CN(CCN(C)C1CCCC1)CCn1cc(Cl)cn1 | [C][N][Branch1][=C][C][C][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1] | n16cc(Cl)cn1.C15CCCC1.CN24.C2C3.N35C.C4C6 |
CHEMBL4943376 | O=C(O)C[C@@H]1CN(C(=O)CCOc2ccccc2)C[C@@H]1c1c[nH]nn1 | [O][=C][Branch1][C][O][C][C@@H1][C][N][Branch1][S][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C@@H1][Ring1][S][C][=C][NH1][N][=N][Ring1][Branch1] | C16CN3CC17.c15ccccc1.C3(=O)CC4.c17c[nH]nn1.O=C(O)C6.O45 |
CHEMBL4943377 | Cc1cc(C)cc(-n2ncc3c(N4C[C@@H]5CC[C@H](O)[C@@H]5C4)ncnc32)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][S][N][N][=C][C][=C][Branch1][S][N][C][C@@H1][C][C][C@H1][Branch1][C][O][C@@H1][Ring1][=Branch1][C][Ring1][=Branch2][N][=C][N][=C][Ring1][#C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch2] | n17ncc2c6ncnc21.N16CC2CCC(O)C2C1.Cc1cc7cc(C)c1 |
CHEMBL4943378 | CN1CCOC(C(=O)NC(c2c(F)cccc2F)C(F)(F)F)C1 | [C][N][C][C][O][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][Branch1][C][F][Branch1][C][F][F][C][Ring2][Ring1][=Branch1] | c16c(F)cccc1F.CN1CCOC5C1.C46C(F)(F)F.C35=O.N34 |
CHEMBL4943379 | Cc1nc(CC(=O)N(C)[C@H]2CCCN(CCCc3ccccc3)C2)cs1 | [C][C][=N][C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][Branch1][C][C][C@H1][C][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=C][S][Ring2][Ring1][=Branch2] | C16CCCN5C1.Cc1nc7cs1.c18ccccc1.C7C4=O.C5CC8.N46C |
CHEMBL4943380 | CCn1nc(CO)c2c1CCN(C(=O)c1cnn(Cc3ccccc3)c1)C2 | [C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][Ring2][Ring1][Ring2] | n16nc8c2c1CCN4C2.c15cnn7c1.c19ccccc1.C45=O.CC6.C8O.C79 |
CHEMBL1369301 | O=C(COC(=O)C1CCN(S(=O)(=O)c2cccc3cccnc23)CC1)c1ccc(F)cc1 | [O][=C][Branch2][Ring2][Branch2][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S6(=O)(=O)c1cccc2cccnc12.C17CCN6CC1.c18ccc(F)cc1.O=C8C5.C47=O.O45 |
CHEMBL1369302 | COc1ccc(NC(=S)c2ccc3ccccc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=S][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | N5C(=S)c1ccc2ccccc2n1.c14ccc5cc1.CO4 |
CHEMBL1369303 | CCc1nnc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][O][Ring1][=C][S][Ring2][Ring1][Branch2] | c1%10ccc5cc1.c18nnc7s1.c1%11nnc9o1.C4(=O)C6.CC8.N47.S6%11.C9%10.O5C |
CHEMBL1369432 | CCc1cc2c(SCC#N)ncnc2s1 | [C][C][C][=C][C][=C][Branch1][Branch1][S][C][C][#N][N][=C][N][=C][Ring1][#Branch2][S][Ring1][=N] | c14cc2c5ncnc2s1.C3C#N.CC4.S35 |
CHEMBL4943455 | Cc1csc(NC(=O)C[C@@H]2C=CCC2)n1 | [C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C@@H1][C][=C][C][C][Ring1][Branch1][=N][Ring1][=C] | Cc1csc4n1.C15C=CCC1.C3(=O)C5.N34 |
CHEMBL4943456 | O=C(c1ccc(=O)n(Cc2ccc(F)cc2)n1)N1CCCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1] | c14ccc(=O)n5n1.c16ccc(F)cc1.N13CCCCC1.O=C34.C56 |
CHEMBL1369433 | O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C/c1ccc(Sc2ccccc2)o1 | [O][=C][N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][/C][Ring1][=C][=C][/C][=C][C][=C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N] | O=C1NC(=O)N4C(=O)C1=3.C=3c1ccc5o1.c14ccccc1.c16ccccc1.S56 |
CHEMBL1371987 | COc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][O][C] | c15ccc9cc16.c17ccc8cc1.N18CCN(C)CC1.C49=O.CO5.N47.O6C |
CHEMBL4943532 | Cc1cccc(-c2noc(CCc3nc4ccccc4o3)n2)c1F | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=N][Ring1][S][=C][Ring2][Ring1][=Branch1][F] | c16nc2ccccc2o1.Cc1cccc7c1F.c17noc5n1.C5C6 |
CHEMBL4943533 | CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1NCC(=O)NCc1ccccc1F | [C][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][Ring1][=C][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | CCC1=C(c2ccc(C)cc2)S(=O)(=O)N=C1N4.c16ccccc1F.C4C3=O.N35.C56 |
CHEMBL4943534 | Cc1ccc(C#N)c(NCc2nnc3n2CCCCC3)n1 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c16nnc2n1CCCCC2.Cc1ccc(C#N)c5n1.N45.C46 |
CHEMBL4943535 | CNC(=O)c1ccc(-c2ccc(C(=O)NC3(C(N)=O)CCCC3)cc2)o1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][Ring1][Branch2][C][=C][Ring1][P][O][Ring2][Ring1][=Branch1] | c1%10ccc9cc1.c17ccc%10o1.C168CCCC1.C47=O.C59=O.C8(N)=O.CN4.N56 |
CHEMBL4943536 | COCCOCCC(=O)NCCCCC1(C)OCCO1 | [C][O][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1] | C17(C)OCCO1.C5CC2=O.C6CCC7.C3C4.CO3.O45.N26 |
CHEMBL4943537 | CCCN(Cc1c(C)nn(-c2ccccc2)c1N1CCN(CC)CC1)S(=O)(=O)c1ccc(C)cc1 | [C][C][C][N][Branch2][Ring2][C][C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][N][C][C][N][Branch1][Ring1][C][C][C][C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | S6(=O)(=O)c1ccc(C)cc1.c18c(C)nn9c17.N17CCN5CC1.c19ccccc1.CCC3.N346.C48.C5C |
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