ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL1366393 | COc1cccc(-c2nc(NCc3ccccc3)c3ccccc3n2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | c18nc6c2ccccc2n1.c14cccc8c1.c17ccccc1.CO4.N56.C57 |
CHEMBL1366394 | CCc1sc(C(=O)Nc2cccc(-n3cnnn3)c2)cc1C | [C][C][C][S][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][=C][C][=Ring2][Ring1][Ring1][C] | c17sc6cc1C.c15cccc8c1.n18cnnn1.C46=O.CC7.N45 |
CHEMBL1366395 | O=C(Nc1ccc2ccccc2c1)c1ccc(NS(=O)(=O)c2ccc(Br)s2)cc1 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][Branch2][Ring1][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1][C][=C][Ring1][S] | c15ccc2ccccc2c1.S4(=O)(=O)c1ccc(Br)s1.c17ccc6cc1.O=C37.N35.N46 |
CHEMBL1366396 | Cc1cccc(CCNS(=O)(=O)c2c[nH]cn2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][C][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][C][=N][Ring1][Branch1][=C][Ring1][P] | S4(=O)(=O)c1c[nH]cn1.Cc1cccc5c1.C5C3.N34 |
CHEMBL1366397 | O=C(COc1ccccc1O)NC1CCCC1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][C][C][C][C][C][Ring1][Branch1] | c14ccccc1O.C15CCCC1.O=C2C3.O34.N25 |
CHEMBL1366660 | CCC(C)C(NC(N)=O)C(=O)Nc1ccc(OCc2ccccc2)cc1 | [C][C][C][Branch1][C][C][C][Branch1][#Branch1][N][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C] | CCC(C)C7C4=O.c18ccc6cc1.c19ccccc1.C3(N)=O.N37.N48.O56.C59 |
CHEMBL1366661 | COc1ccc(OC)c(N2Cc3cc(C)c(C)cc3C2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring2][N][C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][Ring1][O][=C][Ring2][Ring1][Ring1] | N16Cc2cc(C)c(C)cc2C1.c14ccc5c6c1.CO4.O5C |
CHEMBL1366781 | CC(C)COc1ccc(C(=O)C2=C(O)C(=O)N(CCN(C)C)C2c2ccncc2)cc1 | [C][C][Branch1][C][C][C][O][C][=C][C][=C][Branch2][Ring2][Ring1][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][Ring1][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch2] | C6(=O)C1=C(O)C(=O)N7C18.c14ccc6cc1.c18ccncc1.CC(C)C3.C7C5.N5(C)C.O34 |
CHEMBL1366782 | CC(C)(C)n1nnnc1CN(Cc1ccc(F)cc1)Cc1ccco1 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | c18ccc(F)cc1.n15nnnc16.c17ccco1.CC5(C)C.N234.C26.C38.C47 |
CHEMBL4945159 | C=CC[C@H](C)NC(=O)Nc1ccnn1C | [C][=C][C][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C] | c15ccnn1C.C=CCC4C.C23=O.N24.N35 |
CHEMBL4945160 | O=C(Cn1cnc2c(nc3n2CCCCC3)c1=O)N1CCN(Cc2ccccc2)CC1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=N][C][=C][Branch1][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Ring1][=C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | n16cnc2c(nc3n2CCCCC3)c1=O.N14CCN5CC1.c17ccccc1.O=C4C6.C57 |
CHEMBL4945161 | CN1CCC(N(CCc2ccccc2)Cc2cscn2)CC1 | [C][N][C][C][C][Branch2][Ring1][=Branch1][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring2][Ring1][Branch1] | CN1CCC5CC1.c17ccccc1.c16cscn1.N345.C3C7.C46 |
CHEMBL4945162 | Cc1ncccc1NC(=O)N(Cc1ccccc1)[C@@H](CO)C(C)C | [C][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][Ring1][C][O][C][Branch1][C][C][C] | Cc1ncccc16.c17ccccc1.C5(CO)C(C)C.C23=O.N345.N26.C47 |
CHEMBL4945163 | CCn1cc(CN2CCCC23CCN(c2ccc(C(F)(F)F)cn2)CC3)cc1C#N | [C][C][N][C][=C][Branch2][Ring2][Branch1][C][N][C][C][C][C][Ring1][Branch1][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][C][=C][Ring2][Ring1][#Branch2][C][#N] | N14CCCC12CCN5CC2.n16cc7cc1C#N.c15ccc8cn1.C8(F)(F)F.CC6.C47 |
CHEMBL1366784 | O=C(Cc1csc(NC(=O)Nc2ccc(Cl)cc2)n1)NCc1ccccn1 | [O][=C][Branch2][Ring1][=N][C][C][=C][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][S][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c18ccc(Cl)cc1.c19csc7n1.c1%10ccccn1.O=C3C9.C45=O.N47.N58.N36.C6%10 |
CHEMBL1366785 | O=C(O)c1nn(-c2ccc(F)cc2)ccc1=O | [O][=C][Branch1][C][O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][C][Ring1][=N][=O] | c13nn4ccc1=O.c14ccc(F)cc1.O=C3O |
CHEMBL1366786 | CC(=O)N[C@H]1[C@H](OC2CCCCC2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O | [C][C][=Branch1][C][=O][N][C@H1][C@H1][Branch1][#Branch2][O][C][C][C][C][C][C][Ring1][=Branch1][O][C@H1][Branch1][Branch2][C][O][C][Branch1][C][C][=O][C@@H1][Branch1][#Branch1][O][C][Branch1][C][C][=O][C@@H1][Ring2][Ring1][=Branch1][O][C][Branch1][C][C][=O] | C14C%10OC5C%12C1%13.C1%11CCCCC1.CC8=O.C3(C)=O.C6(C)=O.C7(C)=O.N84.O%10%11.C95.O39.O6%12.O7%13 |
CHEMBL4945175 | O=c1nc(-c2ccccc2)on1Cc1cc(F)ccc1F | [O][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][Ring1][O][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c14cc(F)ccc1F.O=c1nc5on13.c15ccccc1.C34 |
CHEMBL4945977 | C[C@@H](c1nnnn1C1CCCCC1)N(C)Cc1cccc(N(C)C)c1 | [C][C@@H1][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=C][Ring1][=Branch2] | c16cccc4c1.c15nnnn17.C17CCCCC1.CC25.N23C.N4(C)C.C36 |
CHEMBL4945978 | Cc1cc(OCC2CCN(C(=O)CCC(F)(F)F)CC2)ncn1 | [C][C][=C][C][Branch2][Ring1][O][O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][=C][=N][C][=N][Ring2][Ring1][=Branch1] | C3(=O)CCC(F)(F)F.Cc1cc5ncn1.C16CCN3CC1.O45.C46 |
CHEMBL4945979 | Cc1ccc(C(=O)N2CCn3c(nnc3[C@@H]3C[C@@H](O)CN3C(C)C)C2)cn1 | [C][C][=C][C][=C][Branch2][Ring2][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch2][Ring1][Branch1][=N][N][=C][Ring1][Branch1][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][Branch1][C][C][C][C][Ring2][Ring1][C][C][=N][Ring2][Ring1][#Branch2] | N14CCn2c7nnc2C1.Cc1ccc6cn1.C17CC(O)CN15.C46=O.C5(C)C |
CHEMBL4945980 | Oc1ccc(Cl)c(CN2C[C@H]3CC[C@@H](C2)[C@H]3O)c1Cl | [O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][P][C][N][C][C@H1][C][C][C@@H1][Branch1][Ring2][C][Ring1][#Branch1][C@H1][Ring1][=Branch1][O][=C][Ring1][P][Cl] | Oc1ccc(Cl)c5c1Cl.N14CC2CCC(C1)C2O.C45 |
CHEMBL1309927 | Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)Nc1ccccc1F | [C][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cc1ccc(S4(=O)=O)cc15.c16ccccc1F.N4(C)C.C23=O.N25.N36 |
CHEMBL1309929 | COc1ccc(NC(=O)c2ccc(-n3nc(C)cc3C)cc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1][O][C] | c15ccc7cc16.c18ccc9cc1.n19nc(C)cc1C.C48=O.CO5.N47.O6C |
CHEMBL1309930 | Cc1ccc(-c2cc(C(=O)OCC(=O)Nc3ncc(C(F)(F)F)cc3Cl)c3ccccc3n2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][P][C][=C][C][Branch2][Ring1][#C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][N][C][=C][Ring2][Ring2][C] | c1%10cc8c2ccccc2n1.c17ncc9cc1Cl.Cc1ccc%10cc1.C6C5=O.C9(F)(F)F.C48=O.O46.N57 |
CHEMBL1309931 | CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1ccc(Br)cc1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | CN(C)S(=O)(=O)O3.c14ccc(Br)cc1.c13ccsc15.C25=O.N24 |
CHEMBL4945986 | CC(C)(c1nnc2n1CCCCC2)n1cc(N)cn1 | [C][C][Branch1][C][C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][C][=C][Branch1][C][N][C][=N][Ring1][=Branch1] | c14nnc2n1CCCCC2.n13cc(N)cn1.CC34C |
CHEMBL4945987 | O=C(CNC(=O)c1ccc(C(F)(F)F)cc1)Nc1cccc(C(=O)NC2CC2)c1 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring1][N] | c19ccc%11cc1.c17cccc%10c1.O=C3C6.C%11(F)(F)F.C49=O.C5%10=O.C18CC1.N46.N37.N58 |
CHEMBL4945988 | CC(C)CN1CCN([C@H]2CCOC3(CCN(C(=O)c4cc5ccccc5[nH]4)CC3)C2)CC1 | [C][C][Branch1][C][C][C][N][C][C][N][Branch2][Ring2][Branch2][C@H1][C][C][O][C][Branch2][Ring1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][C][Ring1][P][C][Ring2][Ring1][=Branch1][C][C][Ring2][Ring1][N] | C18CCOC2(CCN6CC2)C1.c19cc2ccccc2[nH]1.N17CCN8CC1.CC(C)C7.C69=O |
CHEMBL4945989 | Cc1ccc(N2CCN(Cc3nc(C(=O)NCC4CC4)co3)CC2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=N][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][=C][O][Ring1][N][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | Cc1ccc8cc1.N18CCN6CC1.c1%10nc9co1.C59=O.C1%11CC1.C6%10.N57.C7%11 |
CHEMBL4945990 | O=C(Nc1cnccc1O)C1CC1c1ccccc1C(F)(F)F | [O][=C][Branch1][O][N][C][=C][N][=C][C][=C][Ring1][=Branch1][O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c13cnccc1O.c16ccccc15.C14CC16.C5(F)(F)F.O=C24.N23 |
CHEMBL1310284 | CN(C)S(=O)(=O)Oc1ccsc1C(=O)Nc1cccc(Cl)c1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | CN(C)S(=O)(=O)O3.c14cccc(Cl)c1.c13ccsc15.C25=O.N24 |
CHEMBL1310285 | Cc1ccccc1NC(=O)Cc1nnc(SCC(=O)NC2=NCCS2)n1C | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][=N][C][C][S][Ring1][Branch1][N][Ring1][#C][C] | Cc1ccccc16.c17nnc8n1C.N4C1=NCCS1.C3(=O)C7.C5C4=O.N36.S58 |
CHEMBL1306858 | C=CCOc1cccc(C2NC(=O)c3ccccc3O2)c1 | [C][=C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][Ring1][P] | C16NC(=O)c2ccccc2O1.c15cccc6c1.C=CC4.O45 |
CHEMBL4945994 | COc1ccc(CCNC(=O)N2CCC3(CC2)CN(C)CCN3C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][Branch2] | N15CCC2(CC1)CN(C)CCN2C.c16ccc8cc1.C8C7.C45=O.CO6.N47 |
CHEMBL4945995 | COc1cc([C@H]2CC(=O)Nc3c2c(=O)[nH]n3C2CCCCCC2)cc(OC)c1O | [C][O][C][=C][C][Branch2][Ring1][=N][C@H1][C][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][NH1][N][Ring1][=Branch1][C][C][C][C][C][C][C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch2][O] | c14cc(C2CC(=O)Nc3c2c(=O)[nH]n36)cc5c1O.C16CCCCCC1.CO4.O5C |
CHEMBL4945996 | Cc1ccsc1CN1CCn2c(nnc2[C@@H]2C[C@@H](O)CN2Cc2cccnc2)C1 | [C][C][C][=C][S][C][=Ring1][Branch1][C][N][C][C][N][C][=Branch2][Ring1][=Branch2][=N][N][=C][Ring1][Branch1][C@@H1][C][C@@H1][Branch1][C][O][C][N][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1] | N13CCn2c7nnc2C1.C17CC(O)CN14.Cc1ccsc15.c16cccnc1.C35.C46 |
CHEMBL1306983 | COc1ccc(C)cc1Nc1n[n+](-c2ccccc2)c(-c2ccc(N(C)C)cc2)s1 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=N][N+1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][S][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][Ring2][Ring1][Ring2] | c14n[n+](-c2ccccc2)c7s1.c13ccc(C)cc15.c17ccc6cc1.N6(C)C.CO3.N45 |
CHEMBL1306984 | CCOC(=O)N1CCN(C(=O)CCCn2nnnc2CN2CCC(C)CC2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring2][Ring1][Branch2] | N14CCN5CC1.N17CCC(C)CC1.C5(=O)CCC8.n18nnnc19.C34=O.CC6.O36.C79 |
CHEMBL1306985 | COc1ccc(CNC(=O)CN(Cc2ccc(Cl)cc2)S(=O)(=O)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][=Branch1][C][N][C][=Branch1][C][=O][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=N] | S8(=O)(=O)c1ccccc1.c14ccc9cc1.c1%10ccc(Cl)cc1.C3(=O)C6.N678.CO4.C59.N35.C7%10 |
CHEMBL4941720 | Oc1ccccc1-c1nc2cnccn2c1NC1CCCC1 | [O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][C][=N][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][C][C][C][C][Ring1][Branch1] | c15nc2cnccn2c13.Oc1ccccc15.C14CCCC1.N34 |
CHEMBL4941724 | CCCC(c1ccccn1)N(C)C(C)C(=O)Nc1cc(F)ccc1C | [C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Branch1][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | c15cc(F)ccc1C.c16ccccn1.CCCC36.C4(C)C2=O.N34C.N25 |
CHEMBL4941725 | CCn1nnc(C)c1CN1CCC(n2c(=O)[nH]c3cccnc32)CC1 | [C][C][N][N][=N][C][Branch1][C][C][=C][Ring1][=Branch1][C][N][C][C][C][Branch1][P][N][C][=Branch1][C][=O][NH1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring1][S] | n17c(=O)[nH]c2cccnc21.n15nnc(C)c16.N14CCC7CC1.CC5.C46 |
CHEMBL4941726 | O=C(COc1ccccc1F)Nc1ccc(C2(c3ccc(NC(=O)COc4ccccc4F)cc3)CCCCC2)cc1 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][C][=C][Branch2][Ring2][Branch2][C][Branch2][Ring1][N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][C][C][C][C][C][C][Ring2][Ring1][Branch2][C][=C][Ring2][Ring1][=C] | c1%10ccccc1F.c1%12ccc%14cc1.C1%146CCCCC1.c16ccc%13cc1.c1%11ccccc1F.O=C5C8.C7(=O)C9.O8%10.N5%12.N7%13.O9%11 |
CHEMBL1306986 | COc1ccc(Cl)cc1C(=O)NNC(=S)NC(=O)c1cc(-c2ccccc2)nc2ccccc12 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][N][C][=Branch1][C][=S][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][S][Ring1][=Branch1] | c16cc7nc2ccccc12.c14ccc(Cl)cc15.C5(=O)NNC(=S)N3.c17ccccc1.C36=O.CO4 |
CHEMBL1306987 | COc1ccc(S(=O)(=O)NCC(=O)N(CC(=O)NCC2CCCO2)c2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=C] | c15ccc(S9(=O)=O)cc1.c1%10ccccc1.C1%11CCCO1.C6C3=O.C7C4=O.N37%10.CO5.N69.N48.C8%11 |
CHEMBL1161535 | CCCCCCCCCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCCCCCCCCC)COP(=O)(O)OC1C(O)CCC(OP(=O)(O)O)C1O | [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][=Branch1][C][=O][O][C][Branch2][Ring1][Branch2][C][O][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C][Branch1][C][O][C][C][C][Branch1][#Branch2][O][P][=Branch1][C][=O][Branch1][C][O][O][... | CCCCCCCCCCCCCCCCCCCC2=O.C3(=O)CCCCCCCCCCCCCCCCC.C17C(O)CCC8C1O.O6P(=O)(O)O7.C4(C5)C6.O8P(=O)(O)O.O24.O35 |
CHEMBL4941797 | Cc1cnc(N2CCCC[C@H]2c2ncccn2)nc1 | [C][C][=C][N][=C][Branch1][P][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring2][Ring1][C] | Cc1cnc3nc1.N13CCCCC14.c14ncccn1 |
CHEMBL4941798 | O=C(COc1ccc(-n2cccn2)cc1)NCC1CCC1 | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][C][C][C][C][Ring1][Ring2] | c15ccc8cc1.n18cccn1.O=C3C4.C17CCC1.O45.N36.C67 |
CHEMBL4941799 | Cc1cc(=O)c(C(=O)NCCCN2CCCC2=O)c(CC2CCCC2)n1Cc1cccnc1 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][Ring2][Ring1][=Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1cc(=O)c5c8n16.N17CCCC1=O.c1%10cccnc1.C19CCCC1.C4CC7.C35=O.N34.C89.C6%10 |
CHEMBL4941800 | O=C1NCCCCCCN(Cc2ccncc2)[C@@H]2CN(S(=O)(=O)c3ccc4c(c3)CCC4)CC[C@H]12 | [O][=C][N][C][C][C][C][C][C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C@@H1][C][N][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][C][C@H1][Ring2][Ring2][C][Ring2][Ring1][C] | O=C1NCCCCCCN5C2CN6CCC12.S6(=O)(=O)c1ccc2c(c1)CCC2.c17ccncc1.C57 |
CHEMBL4941801 | O=C(NC(c1ccccc1)[C@H]1C[C@@H](O)C1)c1ccc(CO)cc1 | [O][=C][Branch2][Ring1][=Branch1][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][C][C@@H1][Branch1][C][O][C][Ring1][Branch1][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] | c14ccc7cc1.c16ccccc1.C15CC(O)C1.O=C24.C356.N23.C7O |
CHEMBL4941802 | COc1ccccc1[C@H](C)NC(=O)Cn1cnc2c1CCNC21CCOCC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][C][N][C][Ring1][=Branch1][C][C][O][C][C][Ring1][=Branch1] | n16cnc2c1CCNC21CCOCC1.c14ccccc17.C3(=O)C6.C57C.CO4.N35 |
CHEMBL4941803 | CCCCN1CCn2nc(CNc3cc(C)nc(C(C)C)n3)cc2C1 | [C][C][C][C][N][C][C][N][N][=C][Branch2][Ring1][Branch1][C][N][C][=C][C][Branch1][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][#Branch2][C][=C][Ring1][P][C][Ring2][Ring1][Branch1] | N14CCn2nc7cc2C1.c16cc(C)nc8n1.CCCC4.C8(C)C.C57.N56 |
CHEMBL4941804 | O=C([C@@H]1NCCc2ccccc21)N1CCC(F)(F)CC1 | [O][=C][Branch1][#C][C@@H1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] | O=C3C1NCCc2ccccc21.N13CCC(F)(F)CC1 |
CHEMBL4941805 | CC1CC1C(=O)NCc1cccc(NC(=O)NCc2ccncc2)c1 | [C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][P] | c1%10cccc8c1.c1%11ccncc1.CC1CC19.C39=O.C45=O.N36.C6%10.N48.N57.C7%11 |
CHEMBL1162835 | NCCCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 | [N][C][C][C][C][C][PH1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | NCCCCC[PH](c1ccccc1)(c1ccccc1)c1ccccc1 |
CHEMBL1161881 | C=CCSc1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1 | [C][=C][C][S][C][C][=C][N][Branch2][Ring1][P][C@@H1][O][C@H1][Branch2][Ring1][Ring1][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Ring1][S][O][C][=Branch1][C][=O][N][=Ring2][Ring1][Branch2] | O3P(=O)(O)OP(=O)(O)O.c17ccn6c(=O)n1.C16OC5C(O)C1O.C=CC4.S47.C35 |
CHEMBL1876892 | CC(C)(C)c1ccc(-c2noc(CCC(=O)N3CCCCC3)n2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c16ccc7cc1.c17noc5n1.N14CCCCC1.C5CC4=O.CC6(C)C |
CHEMBL4941875 | CN(Cc1[nH]c2ccccc2c1Cl)C[C@H]1CCOC1 | [C][N][Branch1][S][C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][C][C@H1][C][C][O][C][Ring1][Branch1] | c15[nH]c2ccccc2c1Cl.C16CCOC1.CN34.C35.C46 |
CHEMBL4941876 | C[C@H](O)CN(C1CCCCC1)S(=O)(=O)C1CC1 | [C][C@H1][Branch1][C][O][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1] | C14CCCCC1.S3(=O)(=O)C1CC1.CC(O)C2.N234 |
CHEMBL4941877 | CN1CCC2(CC1)CN(C(=O)c1ccc(OCC(F)(F)F)o1)[C@@H]1COC[C@@H]12 | [C][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][O][C@@H1][C][O][C][C@@H1][Ring1][Branch1][Ring2][Ring1][#Branch1] | CN1CCC2(CC1)CN3C1COCC12.c16ccc5o1.C4C(F)(F)F.C36=O.O45 |
CHEMBL1310045 | COc1ccc(N(C)C(=O)c2ccc3c(Cl)c4c(nc3c2)CCCC4)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=Branch1][Branch2][=N][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][C][Ring1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][O] | c19ccc2c(Cl)c3c(nc2c1)CCCC3.c16ccc8c7c1.N58C.C59=O.CO6.O7C |
CHEMBL1310046 | CC(C)CC(=O)Nc1ccccc1N1CCN(c2ccccc2)CC1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c14ccccc15.N15CCN6CC1.CC(C)CC3=O.c16ccccc1.N34 |
CHEMBL1310059 | COc1ccc(C(C(=O)NC2CCCC2)N(Cc2ccccc2)C(=O)c2snc(C(N)=O)c2N)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring2][#C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][S][N][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][Branch2][N][C][=C][Ring2][Ring2][C][O][C] | c17ccc4cc18.c1%12snc%13c1N.c15ccccc1.C94C3=O.C1%11CCCC1.N69%10.C6%12=O.C%13(N)=O.CO7.N3%11.C%105.O8C |
CHEMBL1310061 | Cc1ccccc1OCC(=O)NCCC(=O)O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][O] | Cc1ccccc14.C5CC(=O)O.C3C2=O.O34.N25 |
CHEMBL4941945 | Cc1cccc(Cl)c1CN1CCO[C@H](C2CC2)C1 | [C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][N][C][C][O][C@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2] | Cc1cccc(Cl)c14.N13CCOC5C1.C15CC1.C34 |
CHEMBL4941946 | O=C(c1ccc(F)cc1)N1CC[C@H](OCc2ccccc2)C1 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C@H1][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | c16ccc(F)cc1.N13CCC5C1.c17ccccc1.O=C36.O45.C47 |
CHEMBL1310062 | Cc1ccc(NC(=O)CSc2nnc(-c3cnccn3)n2C)cc1C | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][=C][Ring2][Ring1][#Branch1][C] | Cc1ccc6cc1C.c17nnc8n1C.c18cnccn1.C4(=O)C5.N46.S57 |
CHEMBL1310063 | Cc1ccc(C(=O)NCC(=O)NCCCc2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.c18ccccc1.C5C4=O.C6CC8.C37=O.N35.N46 |
CHEMBL1310064 | COC(=O)/C=C1/SC(NNC(=O)c2ccc(OC)cc2)=NC1=O | [C][O][C][=Branch1][C][=O][/C][=C][/S][C][Branch2][Ring1][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][C][Ring1][P][=O] | C1=6SC(NNC5=O)=NC1=O.c15ccc4cc1.C3(=O)C=6.CO3.O4C |
CHEMBL4941997 | CC1(CO)CCCC1NS(=O)(=O)N1CCCCCC1 | [C][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1] | N2S(=O)(=O)N1CCCCCC1.CC13CCCC12.C3O |
CHEMBL4942007 | CC[C@](O)(CNC(=O)c1cncnc1C1CC1)c1ccc(Cl)cc1 | [C][C][C@][Branch1][C][O][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14cncnc16.c15ccc(Cl)cc1.CCC5(O)C3.C24=O.C16CC1.N23 |
CHEMBL4942008 | Cc1ccc(NC(=O)CS(=O)(=O)c2ccc3c(c2)S(=O)(=O)N=CN3)cc1 | [C][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][=C][N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch2] | C4(=O)CS(=O)(=O)c1ccc2c(c1)S(=O)(=O)N=CN2.Cc1ccc5cc1.N45 |
CHEMBL4942009 | CC(C)CN1CCN(Cc2ccn(C(C)C)n2)CC1=O | [C][C][Branch1][C][C][C][N][C][C][N][Branch1][S][C][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][N][=Ring1][Branch2][C][C][Ring1][#C][=O] | N15CCN3CC1=O.c16ccn4n1.CC(C)C5.C4(C)C.C36 |
CHEMBL4942010 | CCCCN1CC(=O)N=C1Nc1ccccc1 | [C][C][C][C][N][C][C][=Branch1][C][=O][N][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N12CC(=O)N=C1N3.c13ccccc1.CCCC2 |
CHEMBL1306082 | CCN(C(=O)c1cnc2scc(C)n2c1=O)c1ccccc1C | [C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][N][=C][S][C][=C][Branch1][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16cnc2scc(C)n2c1=O.c15ccccc1C.N345.C36=O.CC4 |
CHEMBL1306865 | CCOC(=O)C1CCCN(CCC(=O)Nc2cc(OC)ccc2OC)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C][C][Ring2][Ring1][Branch1] | c19cc6ccc17.C1%10CCCN8C1.C8CC4=O.C3%10=O.CC5.O35.N49.O6C.O7C |
CHEMBL1306866 | O=C(C1CCC(CNc2c(N3CCCCC3)c(=O)c2=O)CC1)N1CCc2ccccc2C1 | [O][=C][Branch2][Ring2][Ring1][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][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N14CCc2ccccc2C1.C18CCC9CC1.c16c7c(=O)c1=O.N17CCCCC1.O=C48.C59.N56 |
CHEMBL4942063 | Cc1nnc(-c2ccccc2-c2cccc3ccnn23)o1 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1][O][Ring2][Ring1][Ring2] | c15cccc2ccnn12.c14ccccc15.Cc1nnc4o1 |
CHEMBL4942064 | COc1ccc(CNC(=O)C(=O)Nc2[nH]ncc2C#N)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][NH1][N][=C][C][=Ring1][Branch1][C][#N][C][=C][Ring2][Ring1][Ring2][O][C] | c15ccc9cc16.c18[nH]ncc1C#N.C3(=O)C4=O.CO5.C79.N37.N48.O6C |
CHEMBL4942065 | Cc1nc(N2CCCN(CCCc3ccccc3)CC2)c2c(C)nn(C)c2n1 | [C][C][=N][C][Branch2][Ring1][#Branch1][N][C][C][C][N][Branch1][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][O] | Cc1nc5c2c(C)nn(C)c2n1.N15CCCN4CC1.c16ccccc1.C4CC6 |
CHEMBL4942066 | C[C@@H](C1CC1)N(C)C(=O)c1cccn(Cc2ccc(F)cc2F)c1=O | [C][C@@H1][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][Branch1][=C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][Ring1][#C][=O] | c15cccn6c1=O.c18ccc(F)cc1F.CC47.C17CC1.N34C.C35=O.C68 |
CHEMBL4942067 | CCS(=O)(=O)N1CC2(C[C@H](N(C)Cc3ccccc3)CO2)C1 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch2][Ring1][=Branch1][C][C@H1][Branch1][=C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][Ring1][=C][C][Ring1][P] | N15CC2(CC6CO2)C1.c17ccccc1.CCS5(=O)=O.N46C.C47 |
CHEMBL4942068 | CO[C@H]1CN(c2ccc(C)cc2)C12CCN(C(=O)C(C)C)CC2 | [C][O][C@H1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][O][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][Ring1][O] | C14CN5C12CCN3CC2.c15ccc(C)cc1.C3(=O)C(C)C.CO4 |
CHEMBL4942069 | CC(C)CC(=O)N(CC(=O)N(Cc1ccco1)C[C@H]1CCCO1)CC(C)C | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C@H1][C][C][C][O][Ring1][Branch1][C][C][Branch1][C][C][C] | CC(C)CC2=O.c19ccco1.C18CCCO1.C4C3=O.C7C(C)C.N247.N356.C59.C68 |
CHEMBL4942070 | Fc1ccc(F)c(CN2CCN(Cc3cnccn3)CC2)c1 | [F][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][C][N][C][C][N][Branch1][#Branch2][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N][=C][Ring2][Ring1][Branch1] | Fc1ccc(F)c7c1.N14CCN5CC1.c16cnccn1.C47.C56 |
CHEMBL1306990 | Cc1ccc(NC(=O)C(c2ccc(Cl)cc2)N2CCCCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc5cc1.c16ccc(Cl)cc1.N14CCCCC1.C3(=O)C46.N35 |
CHEMBL1306992 | COc1ccc(N2C(=O)CC(N(CCc3ccc(OC)c(OC)c3)C(S)=Nc3ccccc3)C2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Branch1][Ring1][N][C][=Branch1][C][=O][C][C][Branch2][Ring2][Ring2][N][Branch2][Ring1][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][S][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][N][=O][C][=C][Ring2][Ring2][Rin... | N78C(S)=Nc1ccccc1.N1%10C(=O)CC8C1=O.c19ccc5c6c1.c14ccc%10cc1.C7C9.CO4.O5C.O6C |
CHEMBL1160459 | N=C(N)c1ccc(C(NC(=O)/C=C/c2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1 | [N][=C][Branch1][C][N][C][=C][C][=C][Branch2][Ring2][O][C][Branch1][S][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][P][=Branch1][C][=O][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring2][C] | N=C(N)c1ccc8cc1.C68P(=O)(O4)O5.C=7c1ccccc1.c14ccccc1.c15ccccc1.C3(=O)C=7.N36 |
CHEMBL1876850 | O=C(COc1ccc(Cl)cc1Cl)NCCN1CCCC1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][N][C][C][C][C][Ring1][Branch1] | c14ccc(Cl)cc1Cl.N16CCCC1.O=C2C3.C5C6.O34.N25 |
CHEMBL1876851 | O=C(Cc1cccc(NC(=O)C2CCN(C(=O)C3CCC3)CC2)c1)Nc1cccc(C(=O)N2CCOCC2)c1 | [O][=C][Branch2][Ring2][#Branch1][C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][O][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][C][Ring1][N][=C][Ring2][Ring1][Branch1][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C] | c15cccc9c1.C1%11CCN7CC1.c1%10cccc%13c1.N18CCOCC1.O=C4C5.C1%12CCC1.C6%11=O.C7%12=O.C8%13=O.N69.N4%10 |
CHEMBL1876852 | COc1cc(C(O)P(=O)(OCC(C)C)OCC(C)C)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][Branch1][C][O][P][=Branch1][C][=O][Branch1][Branch2][O][C][C][Branch1][C][C][C][O][C][C][Branch1][C][C][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1][O][C] | c14cc7cc5c16.C7(O)P(=O)(O2)O3.C2C(C)C.C3C(C)C.CO4.O5C.O6C |
CHEMBL1165424 | C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C/C=C1/C(=O)OC[C@H]1OC(=O)CCCCCCC | [C][=C][C][C][C@@H1][C@][Branch1][C][C][Branch1][Ring1][C][O][C@H1][Branch1][C][O][C][C][C@@][Ring1][#Branch2][Branch1][C][C][C@@H1][Ring1][#C][C][/C][=C][/C][=Branch1][C][=O][O][C][C@H1][Ring1][=Branch1][O][C][=Branch1][C][=O][C][C][C][C][C][C][C] | C=C1CCC2C6(C)C(O)CCC2(C)C17.C3(=O)CCCCCCC.C1=5C(=O)OCC14.C7C=5.C6O.O34 |
CHEMBL1170349 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O | [C][C][Branch1][C][C][C][C@H1][Branch2][Branch1][C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C@H1][Branch1][#Branch2][C][C][C][N][C][=Branch1][C][=N][N][N][C][=Branch1][C][=O][C@@H1][Branch1][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C@@H1][Branch1][C][C][O][C][=Branch1][C][=O][N... | CC(C)CC%11C9=O.C7(=O)C%13CCC%14.C4(CCC5)C(=O)O.C2(=O)C%12C(C)O.C8(=O)C(N)C6.c16ccccc1.C3(C)C%10=O.N%14C(=N)N.N5C(=N)N.N2%11.N7%12.N8%13.N93.N%104 |
CHEMBL4942135 | CC(=O)c1cnc(NCc2ccc3c(c2)OCO3)nc1C | [C][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][Ring1][P][C] | c17ccc2c(c1)OCO2.c16cnc5nc1C.CC6=O.N45.C47 |
CHEMBL4942136 | Cc1nc(Cn2nnnc2C2CCCC2)sc1C | [C][C][N][=C][Branch1][S][C][N][N][=N][N][=C][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][S][C][=Ring1][S][C] | Cc1nc4sc1C.n13nnnc15.C15CCCC1.C34 |
CHEMBL4942137 | CCN(CC)c1nc(-c2nnc(-c3ccc(C)cc3)o2)nc2ccccc12 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][Ring1][N][=N][C][=C][C][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][=Branch1] | c16nc7nc2ccccc12.c18ccc(C)cc1.c17nnc8o1.N456.CC4.C5C |
CHEMBL4942138 | O=C(Cn1nc2c(N3CCCC3)nc3ccccc3n2c1=O)Nc1ccc(F)cc1 | [O][=C][Branch2][Ring1][S][C][N][N][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#C][C][Ring2][Ring1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | n17nc2c5nc3ccccc3n2c1=O.c16ccc(F)cc1.N15CCCC1.O=C4C7.N46 |
CHEMBL1310369 | CN(C)S(=O)(=O)c1cccc(C(=O)OCC(=O)Nc2ccccc2OC(F)F)c1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][F][=C][Ring2][Ring1][#Branch1] | S7(=O)(=O)c1cccc9c1.c18ccccc16.C5C4=O.O6C(F)F.CN7C.C39=O.O35.N48 |
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