ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4940328 | Cc1nn(C)c2nc(N3CCC(OCc4cccnc4)CC3)sc12 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch2][Ring1][Branch1][N][C][C][C][Branch1][O][O][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=C][S][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | Cc1nn(C)c2nc7sc12.N17CCC6CC1.c18cccnc1.O56.C58 |
CHEMBL1368895 | CCCCCC1=C2CNC(CC(C)C)(C(=O)OC)C=C2C(C)C1=O | [C][C][C][C][C][C][=C][C][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][=C][C][Branch1][C][C][C][Ring2][Ring1][C][=O] | CCCCCC1=C2CNC45C=C2C(C)C1=O.C5C(C)C.C34=O.O3C |
CHEMBL1370614 | C[C@@H]1C(=O)O[C@@H]2C[C@@]34[C@H]5C[C@@H](C(C)(C)C)[C@@]36[C@@H](OC(=O)[C@@H]6O)O[C@]4(C(=O)O5)[C@@]12O | [C][C@@H1][C][=Branch1][C][=O][O][C@@H1][C][C@@][C@H1][C][C@@H1][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C@@][Ring1][=Branch2][C@@H1][Branch1][#Branch2][O][C][=Branch1][C][=O][C@@H1][Ring1][=Branch1][O][O][C@][Ring1][P][Branch1][=Branch2][C][=Branch1][C][=O][O][Ring2][Ring1][Ring1][C@@][Ring2][Ring1][O][... | CC1C(=O)OC2CC34C5CC7C36C(OC(=O)C6O)OC4(C(=O)O5)C21O.C7(C)(C)C |
CHEMBL4940388 | O=C(c1nn[nH]c1Nc1ccccc1F)N1CCCCCC1 | [O][=C][Branch2][Ring1][C][C][N][=N][NH1][C][=Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][C][C][C][C][Ring1][#Branch1] | c14ccccc1F.N12CCCCCC1.c15nn[nH]c13.O=C25.N34 |
CHEMBL4940389 | CCCc1ccc(S(=O)(=O)N2CCN(Cc3nc4cccnc4n3-c3ccc(C)cc3)CC2)cc1 | [C][C][C][C][=C][C][=C][Branch2][Ring2][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][#Branch2][C][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][#Branch1][C][=C][Ring2][Ring1][S] | c18ccc(S6(=O)=O)cc1.c17nc2cccnc2n19.N16CCN5CC1.c19ccc(C)cc1.CCC8.C57 |
CHEMBL4940390 | C[C@H]1CCCN(C(=O)CCS(=O)(=O)C2CCCC2)C1 | [C][C@H1][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][Ring2][Ring1][C] | C3(=O)CCS(=O)(=O)C1CCCC1.CC1CCCN3C1 |
CHEMBL4940391 | O=C(CN1CCOCC1)N1CCC[C@H](N(Cc2cccnc2)C(=O)C2CCC2)C1 | [O][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C@H1][Branch2][Ring1][#Branch1][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][Ring2][Ring1][Ring2] | N13CCCC7C1.N15CCOCC1.c19cccnc1.O=C3C5.C18CCC1.N467.C48=O.C69 |
CHEMBL4940392 | O=C(NCc1ccccc1)c1c(OCC2CC2)cc(=O)n2c1CCOCC2 | [O][=C][Branch1][O][N][C][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.c19ccccc1.O=C37.C18CC1.N36.C69.O45.C48 |
CHEMBL1370616 | CSc1ccc(C(=O)C2CCCN(Cc3cccn3-c3cccnc3)C2)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][S][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][C][=C][C][=C][N][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring2][Ring1][C][C][=C][Ring2][Ring1][#Branch2] | c19ccc6cc1.C15CCCN4C1.c17cccn18.c18cccnc1.C56=O.CS9.C47 |
CHEMBL1370617 | Cc1ccc(CN(C(=O)COc2ccc(Cl)c(C)c2)c2ccccn2)o1 | [C][C][=C][C][=C][Branch2][Ring2][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][O][Ring2][Ring1][=Branch2] | c15ccc(Cl)c(C)c1.Cc1ccc8o1.c17ccccn1.C3(=O)C4.N367.C68.O45 |
CHEMBL1370618 | COc1ccc(CNC(=O)CSc2nnnn2Cc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch2] | c14ccc8cc1.c1%10nnnn17.c19ccccc1.C3(=O)C6.CO4.C58.N35.S6%10.C79 |
CHEMBL4940451 | CCCn1cc(CN(CC)Cc2ccc3[nH]ccc3c2)cn1 | [C][C][C][N][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][Ring1][C][C][C][C][=C][C][=C][NH1][C][=C][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1] | c19ccc2[nH]ccc2c1.n17cc8cn1.CCC7.N456.C48.C5C.C69 |
CHEMBL1370619 | Cc1ccc(C)c(/C=C(\C(=O)O)c2ccc(S(=O)(=O)N3CCCCC3)s2)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring2][C][/C][=C][Branch1][=Branch1][\C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][=C][=C][Ring2][Ring1][#Branch2] | C=5(C(=O)O)c1ccc(S4(=O)=O)s1.Cc1ccc(C)c(C=5)c1.N14CCCCC1 |
CHEMBL1364664 | COC(=O)c1ccccc1NC(=O)CNCCc1ccc(OC)c(OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2] | c1%10ccc4c5c1.c19ccccc18.C3(=O)C6.C29=O.C7C%10.CO2.N38.N67.O4C.O5C |
CHEMBL1364666 | CC(C)(C)C1CCC(OC(=O)c2cncc(Br)c2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][C][C][Branch1][P][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][C][Ring1][S] | C16CCC4CC1.c15cncc(Br)c1.CC6(C)C.C35=O.O34 |
CHEMBL4940699 | CC(C)C(=O)N[C@H](C#N)c1cccc(Br)c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C@H1][Branch1][Ring1][C][#N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c14cccc(Br)c1.CC(C)C2=O.C34C#N.N23 |
CHEMBL4940700 | CCc1cc2c(Nc3ccc4c(c3)OCCO4)ncnc2s1 | [C][C][C][=C][C][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][N][=C][N][=C][Ring1][P][S][Ring2][Ring1][Ring2] | c17cc2c5ncnc2s1.c16ccc2c(c1)OCCO2.CC7.N56 |
CHEMBL4940701 | Cn1cnnc1-c1cncc(NS(=O)(=O)Cc2ccccc2)c1 | [C][N][C][=N][N][=C][Ring1][Branch1][C][=C][N][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P] | c16cncc4c1.Cn1cnnc16.c15ccccc1.S3(=O)(=O)C5.N34 |
CHEMBL4940702 | Cc1cccc(-n2nc(-c3nc(-c4cccc(Cl)c4)no3)c3ccccc3c2=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring2][Branch2][N][N][=C][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O][=C][Ring2][Ring1][=N] | n15nc6c2ccccc2c1=O.Cc1cccc5c1.c17cccc(Cl)c1.c16nc7no1 |
CHEMBL1364669 | COc1ccc(OC)c2sc(NC(=O)C3CC3)nc12 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=N][C][Ring1][P][=Ring1][O] | c15ccc6c2sc7nc12.C48=O.C18CC1.CO5.O6C.N47 |
CHEMBL4940725 | Cn1ncc2c(Nc3ccc4c(c3)OCO4)ncnc21 | [C][N][N][=C][C][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=C][N][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1ncc2c5ncnc21.c16ccc2c(c1)OCO2.N56 |
CHEMBL4940726 | CONC(=O)C=Cc1ccc2c(c1)CCCN2C | [C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][N][Ring1][#Branch1][C] | C=3c1ccc2c(c1)CCCN2C.CONC(=O)C=3 |
CHEMBL4940727 | CC(=O)NC[C@H]1CCC2(CCN(c3nc4c(s3)c(C)nn4C)CC2)O1 | [C][C][=Branch1][C][=O][N][C][C@H1][C][C][C][Branch2][Ring1][=N][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C][C][Ring1][S][O][Ring2][Ring1][Ring2] | C18CCC2(CCN7CC2)O1.c17nc2c(s1)c(C)nn2C.CC5=O.N56.C68 |
CHEMBL1366637 | Cc1ccc(C(=O)Nc2nnc(COc3ccccc3)s2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc8cc1.c17nnc9s1.c16ccccc1.C48=O.N47.C59.O56 |
CHEMBL1366638 | COc1ccc(N2CCN(C(=O)C(=O)c3c[nH]c4ccccc34)CC2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | c18c[nH]c2ccccc12.c16ccc7cc1.N17CCN5CC1.C5(=O)C8=O.CO6 |
CHEMBL1366759 | CCCCn1c(=O)n(CC(=O)Nc2ccc(C)c(Cl)c2)c(=O)c2c1ncn2Cc1ccco1 | [C][C][C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][=C][Ring2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][O][Ring1][Branch1] | n15c(=O)n6c(=O)c2c1ncn27.c14ccc(C)c(Cl)c1.c18ccco1.CCCC5.C6C3=O.N34.C78 |
CHEMBL4940751 | Cc1cnc(CNC(=O)Nc2nnc3ccccn23)s1 | [C][C][=C][N][=C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring1] | c17nnc2ccccn12.Cc1cnc8s1.C45=O.C68.N46.N57 |
CHEMBL4940752 | C[C@@H]1CN(C(=O)C(C)(C)Cc2cccc(Cl)c2)C[C@H]1CO | [C][C@@H1][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C@H1][Ring2][Ring1][C][C][O] | CC1CN3CC14.C3(=O)C(C)(C)C5.c15cccc(Cl)c1.C4O |
CHEMBL4940753 | CC(C)CC1(NC(=O)N(C)[C@@H](CN(C)C)c2ccccc2)CC1 | [C][C][Branch1][C][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][Branch1][C][C][C@@H1][Branch1][#Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1] | c19ccccc1.CC(C)C8.C158CC1.C69C7.C34=O.N46C.N7(C)C.N35 |
CHEMBL1366760 | C=CCNC(=S)Nc1cccc(NC(=S)NCC=C)c1 | [C][=C][C][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][=Branch1][C][=S][N][C][C][=C][=C][Ring1][=N] | c14cccc5c1.N2C(=S)N4.N5C(=S)N3.C=CC2.C3C=C |
CHEMBL1366761 | CCOC(=O)CSc1nc(C(C)(C)C)nc2ccccc12 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | c17nc6nc2ccccc12.C3(=O)C5.C6(C)(C)C.CC4.O34.S57 |
CHEMBL1366762 | C=CC[C@@H]1C=C[C@@H](O/N=C(/C)CCC(=O)OC[C@@H]2O[C@H](C#Cc3ccccc3)C=C[C@@H]2Oc2ccc(C)cc2)[C@@H](CO)O1 | [C][=C][C][C@@H1][C][=C][C@@H1][Branch2][Ring2][#C][O][/N][=C][Branch1][C][/C][C][C][C][=Branch1][C][=O][O][C][C@@H1][O][C@H1][Branch1][O][C][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C@@H1][Ring1][=C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C@@H1][Branch1][Ring1][C][O][O][Ring2][Ring2][Branch2] | C1%10OC(C#Cc2ccccc2)C=CC17.O6N=C(C)CCC4=O.C19C=CC6C%11O1.c18ccc(C)cc1.C=CC9.O45.C5%10.O78.C%11O |
CHEMBL1366763 | COc1cccc(CN(CC2CCCO2)S(=O)(=O)c2ccc(-n3cnnn3)c(OC)c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][=N][=C][Ring2][Ring1][=C] | S8(=O)(=O)c1ccc%11c5c1.c14cccc%10c1.C19CCCO1.n1%11cnnn1.N678.CO4.C6%10.C79.O5C |
CHEMBL1368503 | Cc1ccc2nc(-c3ccccc3F)c(Nc3ccc(Cl)cc3)n2c1 | [C][C][C][=C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring2][Ring1][Ring2][C][=Ring2][Ring1][Branch2] | Cc1ccc2nc6c4n2c1.c16ccccc1F.c15ccc(Cl)cc1.N45 |
CHEMBL4941439 | C[C@H]1C(=O)NCCN1CCc1nc(-c2ccccc2)no1 | [C][C@H1][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][O][Ring1][O] | CC1C(=O)NCCN13.c14nc5no1.c15ccccc1.C3C4 |
CHEMBL4941440 | COCC[C@]1(c2noc(C)n2)CCCN(S(=O)(=O)c2ccc(Cl)s2)C1 | [C][O][C][C][C@][Branch1][O][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1][C][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][S][Ring1][=Branch1][C][Ring2][Ring1][Branch1] | S4(=O)(=O)c1ccc(Cl)s1.C156CCCN4C1.c16noc(C)n1.C3C5.CO3 |
CHEMBL4941443 | COc1cc(/C=C/CN2CCC[C@H](CNC(=O)c3ccco3)C2)ccc1O | [C][O][C][=C][C][Branch2][Ring1][O][/C][=C][/C][N][C][C][C][C@H1][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch2][O] | c15cc(C=9)ccc1O.N16CCCC%10C1.c18ccco1.C=9C6.C48=O.CO5.C7%10.N47 |
CHEMBL4941444 | O=C(c1nnc(-c2csc(S(=O)(=O)N3CCCC3)c2)o1)N1CCCCC1 | [O][=C][Branch2][Ring2][Ring1][C][=N][N][=C][Branch2][Ring1][Branch2][C][=C][S][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][O][Ring2][Ring1][C][N][C][C][C][C][C][Ring1][=Branch1] | c17csc(S5(=O)=O)c1.c16nnc7o1.N14CCCCC1.N15CCCC1.O=C46 |
CHEMBL4941445 | COc1ccc(CCc2nc(NC(=O)c3nc(C)sc3C)n[nH]2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][C][=N][C][Branch1][P][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][=N][NH1][Ring1][#C][C][=C][Ring2][Ring1][#Branch1][O][C] | c15ccc%10cc16.c18nc(C)sc1C.c19nc7n[nH]1.C%10C9.C48=O.CO5.N47.O6C |
CHEMBL4941446 | Cn1cc([C@H](NC(=O)CCc2ccncn2)c2ccccc2)cn1 | [C][N][C][=C][Branch2][Ring1][O][C@H1][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=N][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][#Branch1] | Cn1cc6cn1.c15ccncn1.c17ccccc1.C3(=O)CC5.C467.N34 |
CHEMBL1368504 | CC(c1ccccc1)[n+]1ccccc1 | [C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N+1][=C][C][=C][C][=C][Ring1][=Branch1] | CC2[n+]1ccccc1.c12ccccc1 |
CHEMBL1368505 | CCOc1cc(N2CCOCC2)c(OCC)cc1NC(=O)CN1CCc2ccccc2C1 | [C][C][O][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | N18CCc2ccccc2C1.c16cc9c7cc1%10.N19CCOCC1.C3(=O)C8.CC4.O46.O57.C5C.N3%10 |
CHEMBL1368633 | C=CCn1c(=O)c(C(=O)Nc2ccc(C)cc2)c(O)c2ccccc21 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n16c(=O)c5c(O)c2ccccc21.c14ccc(C)cc1.C=CC6.C35=O.N34 |
CHEMBL1368634 | COc1ccc(Cl)cc1NC(=O)CSc1nc(=O)n(CCN(C)C)c2c1CCCC2 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][N][Branch1][C][C][C][C][=C][Ring1][N][C][C][C][C][Ring1][=Branch1] | c19nc(=O)n8c2c1CCCC2.c14ccc(Cl)cc17.C3(=O)C6.C8C5.N5(C)C.CO4.N37.S69 |
CHEMBL4941447 | COCc1ncc(CN(C)Cc2cc(C3CC3)[nH]n2)cn1 | [C][O][C][C][=N][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][NH1][N][=Ring1][Branch2][C][=N][Ring2][Ring1][C] | c17ncc9cn1.c18cc%10[nH]n1.N56C.C1%10CC1.CO4.C47.C59.C68 |
CHEMBL4941448 | Cc1ccc(OC2CCN(C(=O)Cc3cccc4ccccc34)CC2)nn1 | [C][C][=C][C][=C][Branch2][Ring1][P][O][C][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][Ring1][N][=N][Ring2][Ring1][#Branch2] | c18cccc2ccccc12.Cc1ccc6nn1.C17CCN5CC1.C5(=O)C8.O67 |
CHEMBL4941449 | CC(C)c1ccc(CN2C[C@H]3CCCC(=O)N[C@H]3C2)cc1 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][C][C@H1][C][C][C][C][=Branch1][C][=O][N][C@H1][Ring1][Branch2][C][Ring1][O][C][=C][Ring2][Ring1][C] | N14CC2CCCC(=O)NC2C1.c15ccc6cc1.CC5C.C46 |
CHEMBL1368635 | C#CCN(CC=C)C(=O)c1cccc(OC2CCN(S(C)(=O)=O)CC2)c1 | [C][#C][C][N][Branch1][Ring2][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Ring1][P] | c19cccc5c1.C14CCN8CC1.S8(C)(=O)=O.C#CC6.N367.C7C=C.C39=O.O45 |
CHEMBL1368636 | O=C(O)c1cccc(OS(=O)(=O)c2cc(Br)ccc2Br)c1 | [O][=C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Br][=C][Ring2][Ring1][C] | O3S(=O)(=O)c1cc(Br)ccc1Br.c14cccc3c1.O=C4O |
CHEMBL1368637 | CCC(C)C(=O)Nc1nnc(SCC(=O)NC2CCCC2)s1 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][S][Ring1][#C] | CCC(C)C3=O.c16nnc8s1.C17CCCC1.C5C4=O.N36.S58.N47 |
CHEMBL1370515 | Nc1c(C(=O)NCc2ccc3c(c2)OCO3)nnn1CC(=O)Nc1ccc(Br)cc1 | [N][C][=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][N][=N][N][Ring2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c1%10ccc2c(c1)OCO2.Nc1c8nnn19.c17ccc(Br)cc1.C9C5=O.C48=O.N46.C6%10.N57 |
CHEMBL4940983 | CC(C)CC(=O)Nc1c(C2CC2)n[nH]c1-c1cccc(Cl)c1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][NH1][C][=Ring1][Branch2][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14c5n[nH]c16.c16cccc(Cl)c1.CC(C)CC3=O.C15CC1.N34 |
CHEMBL4940984 | O=C([C@@H]1Cc2cc(Cl)ccc2O1)N1CCC(Cc2ccccc2)CC1 | [O][=C][Branch1][P][C@@H1][C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][N][C][C][C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N] | C14Cc2cc(Cl)ccc2O1.N13CCC5CC1.c16ccccc1.O=C34.C56 |
CHEMBL1370516 | CC(C)c1ccc2oc(-c3cc(NC(=O)c4cccnc4)ccc3Cl)nc2c1 | [C][C][Branch1][C][C][C][=C][C][=C][O][C][Branch2][Ring1][=Branch2][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | c18ccc2oc9nc2c1.c19cc6ccc1Cl.c17cccnc1.CC8C.C57=O.N56 |
CHEMBL1370517 | CC(CN1CCCCC1)OC(=O)c1ccc(Cl)cc1 | [C][C][Branch1][#Branch2][C][N][C][C][C][C][C][Ring1][=Branch1][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.N14CCCCC1.CC3C4.C25=O.O23 |
CHEMBL1370622 | COc1ccc2[nH]cc(CCNc3ccnc(-c4ccccc4Cl)n3)c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][#Branch1][C][C][N][C][=C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][=N][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | c15ccc2[nH]cc8c2c1.c17ccnc9n1.c19ccccc1Cl.C8C6.CO5.N67 |
CHEMBL1370624 | COc1ccc(CCC(=O)OCC(=O)NCc2ccccc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c16ccc8cc1.c19ccccc1.C8CC3=O.C5C4=O.CO6.O35.N47.C79 |
CHEMBL1370625 | CCOc1ccc(CNC(=O)CCCc2cn(C)c3ccccc23)cc1OC | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][C][C][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][#Branch1][O][C] | c1%10cn(C)c2ccccc12.c16ccc9cc17.C4(=O)CCC%10.CC5.O56.C89.N48.O7C |
CHEMBL1364670 | O=C(NCCCN1CCCCC1)C1CCC(=O)N1CCc1ccccc1 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCC(=O)N16.N14CCCCC1.c17ccccc1.C3CC4.O=C25.C6C7.N23 |
CHEMBL1364671 | Cc1cc(NS(=O)(=O)c2ccc(NC(=O)/C=C/c3ccco3)cc2)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][S][=N][C][Branch1][C][C][=N][Ring2][Ring1][O] | S5(=O)(=O)c1ccc7cc1.Cc1cc6nc(C)n1.C=8c1ccco1.C4(=O)C=8.N56.N47 |
CHEMBL1364672 | COCCN(CCOC)S(=O)(=O)c1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3nccc(C)n3)cc2)cc1 | [C][O][C][C][N][Branch1][Branch1][C][C][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring2][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][C][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch2] | S%10(=O)(=O)c1ccc5cc1.c1%13ccc(S%11(=O)=O)cc1.c1%12nccc(C)n1.C6C8.N89%10.C9C7.C45=O.CO6.O7C.N4%13.N%11%12 |
CHEMBL4941023 | CC(C)(C)NC(=O)N[C@H]1COc2c1ccc(Cl)c2Cl | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C@H1][C][O][C][=C][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | N4C1COc2c1ccc(Cl)c2Cl.CC5(C)C.C34=O.N35 |
CHEMBL4941024 | CNc1ccc(C)cc1CN[C@@H]1c2ccccc2OC[C@@H]1CO | [C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][N][C@@H1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C@@H1][Ring1][#Branch2][C][O] | N3C1c2ccccc2OCC15.c14ccc(C)cc16.CN4.C36.C5O |
CHEMBL4941025 | COCc1cc(CC2(NCc3ccc(N(C)C)cc3)COC2)no1 | [C][O][C][C][=C][C][Branch2][Ring1][N][C][C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][=Branch1][N][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][O][C][Ring1][#C][=N][O][Ring2][Ring1][Branch1] | c1%11ccc7cc1.c18cc9no1.C15%10COC1.N7(C)C.CO4.C48.C9%10.N56.C6%11 |
CHEMBL4941026 | COc1cncc(O[C@H]2CCCN(C(=O)Cn3ncccc3=O)C2)n1 | [C][O][C][=C][N][=C][C][Branch2][Ring1][#Branch2][O][C@H1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][N][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring1][S][=N][Ring2][Ring1][#Branch1] | c15cncc6n1.C17CCCN4C1.n18ncccc1=O.C4(=O)C8.CO5.O67 |
CHEMBL4941027 | CC(C)N1CCN(C(=O)[C@H]2CCCN(c3nnc4c(Cl)cccn34)C2)CC1 | [C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][#C][C][=Branch1][C][=O][C@H1][C][C][C][N][Branch1][P][C][=N][N][=C][C][Branch1][C][Cl][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][C][Ring1][S][C][C][Ring2][Ring1][Branch2] | c17nnc2c(Cl)cccn12.N16CCN5CC1.C18CCCN7C1.CC6C.C58=O |
CHEMBL4941028 | NC(=O)CCCc1nc(-c2c[nH]c3ccccc23)nn1C1CCCCC1 | [N][C][=Branch1][C][=O][C][C][C][C][=N][C][Branch1][=C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][N][Ring1][=C][C][C][C][C][C][C][Ring1][=Branch1] | c16c[nH]c2ccccc12.c14nc6nn15.NC(=O)CCC4.C15CCCCC1 |
CHEMBL4941029 | COc1cc([C@@H]2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc1OCc1ccc(Cl)cc1 | [C][O][C][=C][C][Branch2][Ring1][O][C@@H1][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][C][=N][N][Ring1][Branch1][Ring1][S][=C][C][=C][Ring2][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15cc(C2C=C(c3ccc(Cl)cc3)Nc3ncnn32)ccc16.c17ccc(Cl)cc1.CO5.O46.C47 |
CHEMBL4941030 | O=C1NCCN1C(=O)NCc1ccc(-c2ccoc2)o1 | [O][=C][N][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][Ring1][#Branch2] | O=C1NCCN14.c16ccc7o1.c17ccoc1.C34=O.N35.C56 |
CHEMBL4941031 | C[C@@H](CCNC(=O)OC(C)(C)C)NC(=O)c1cccnc1 | [C][C@@H1][Branch1][P][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1] | c18cccnc1.CC6CC7.C5(C)(C)C.C23=O.C48=O.N37.O25.N46 |
CHEMBL1364673 | Cc1cc(Nc2cc(Cl)ccc2C)n2nc(-c3ccccc3)nc2n1 | [C][C][C][=C][Branch1][=C][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][O][N][=Ring2][Ring1][Branch2] | Cc1cc4n2nc6nc2n1.c15cc(Cl)ccc1C.c16ccccc1.N45 |
CHEMBL1364675 | COCCCNC(=O)c1nc2ccccc2c(=O)n1NC(=O)Nc1c(Cl)cccc1Cl | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][N][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c18nc2ccccc2c(=O)n1NC4=O.c17c(Cl)cccc1Cl.C5CC6.C38=O.CO5.N36.N47 |
CHEMBL1364676 | Cc1ccccc1CCN(CC(=O)NC1CCCCC1)C(=O)c1csnn1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][S][N][=N][Ring1][Branch1] | Cc1ccccc18.C16CCCCC1.c17csnn1.C5C2=O.C8C4.N345.C37=O.N26 |
CHEMBL4941034 | Cc1ncc(C(C)C)c(NCC2(CO)CCCC2)n1 | [C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][=C][N][C][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][C] | Cc1ncc7c4n1.C156CCCC1.C7(C)C.N34.C35.C6O |
CHEMBL4941035 | CN(CC1CC1)C[C@H]1CCN(C(=O)C2(C(=O)O)CCCCCC2)C1 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][C@H1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][C][C][C][C][Ring1][#Branch2][C][Ring1][P] | C167CCCCCC1.C19CCN3C1.CN45.C18CC1.C36=O.C7(=O)O.C48.C59 |
CHEMBL4941036 | COC(=O)N[C@@H](C)C(=O)NCc1cccc2[nH]ccc12 | [C][O][C][=Branch1][C][=O][N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c18cccc2[nH]ccc12.C6(C)C5=O.C34=O.CO3.N46.N57.C78 |
CHEMBL4941037 | Cc1cccc(C)c1NC(=O)[C@H](C)n1cnc2onc(-c3ccc(Cl)cc3)c2c1=O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C@H1][Branch1][C][C][N][C][=N][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][C][Ring1][S][=O] | n16cnc2onc7c2c1=O.Cc1cccc(C)c15.c17ccc(Cl)cc1.C4(=O)C6C.N45 |
CHEMBL1364934 | Cc1ccc(-c2c[n+](CC(=O)OCc3ccccc3)c3n2CCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=C][N+1][Branch1][S][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][S][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][=Branch2] | c17c[n+](CC4=O)c2n1CCC2.Cc1ccc7cc1.c16ccccc1.O45.C56 |
CHEMBL1364936 | O=C(CCc1nc(O)c2ccccc2n1)Nc1cc(Cl)ccc1N1CCCCC1 | [O][=C][Branch2][Ring1][Ring2][C][C][C][=N][C][Branch1][C][O][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c16nc(O)c2ccccc2n1.c14cc(Cl)ccc15.N15CCCCC1.O=C3CC6.N34 |
CHEMBL1364937 | Cc1cc(/C=C2\NC(=O)N(Cc3ccc(Cl)cc3)C2=O)c(C)n1C | [C][C][=C][C][Branch2][Ring1][O][/C][=C][\N][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][=C][=O][=C][Branch1][C][C][N][Ring2][Ring1][=Branch1][C] | Cc1cc(C=4)c(C)n1C.C1=4NC(=O)N5C1=O.c16ccc(Cl)cc1.C56 |
CHEMBL4941044 | Cc1cccc(C(=O)N2CC3(C[C@@H](c4nnc(-c5ccccc5)o4)N(C)C3)C2)n1 | [C][C][=C][C][=C][C][Branch2][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch2][Ring1][=C][C][C@@H1][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][N][Branch1][C][C][C][Ring1][P][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][N] | N16CC2(CC8N(C)C2)C1.Cc1cccc7n1.c18nnc9o1.c19ccccc1.C67=O |
CHEMBL4941045 | CC1CN(CCc2ccncc2)CCN1CC(O)c1ccccc1 | [C][C][C][N][Branch1][O][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][N][Ring1][=C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC1CN3CCN14.c15ccncc1.c16ccccc1.C4C6O.C3C5 |
CHEMBL4941047 | COC(=O)c1cc2ccc(-c3cccc(C(=O)NC[C@@H]4CCCN4)c3)cc2[nH]1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C@@H1][C][C][C][N][Ring1][Branch1][=C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][NH1][Ring2][Ring1][Branch2] | c18cc2ccc%11cc2[nH]1.c1%11cccc9c1.C1%10CCCN1.C58=O.C69=O.CO5.N67.C7%10 |
CHEMBL4941048 | Cc1c(C(=O)N2C[C@@H](C)CN(C)c3ccccc32)nnn1-c1cnn(C)c1 | [C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C@@H1][Branch1][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][=N][N][Ring2][Ring1][Ring2][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | N14CC(C)CN(C)c2ccccc21.Cc1c5nnn16.c16cnn(C)c1.C45=O |
CHEMBL4941049 | COC(=O)c1c(-c2cccc(Cl)c2)noc1NCc1cccc(Cl)c1 | [C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][C][=Ring1][N][N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c16c8noc15.c18cccc(Cl)c1.c17cccc(Cl)c1.C36=O.CO3.N45.C47 |
CHEMBL4941050 | COc1cc(-c2noc(-c3ccccc3)n2)ccc1OCC(=O)Nc1cc(C)cc(C)c1 | [C][O][C][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][C][=C][Ring1][P][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2] | c16cc9ccc17.c18cc(C)cc(C)c1.c19noc%10n1.c1%10ccccc1.C5C4=O.CO6.O57.N48 |
CHEMBL4941051 | COc1ccc(OC)c(-c2ccnc(-n3ncc(C(=O)NCC(C)(C)N4CCOCC4)c3C)n2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring2][=C][C][=C][C][=N][C][Branch2][Ring2][C][N][N][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][=N][Ring2][Ring1][=Branch2][=C][Ring2][Ring1][P] | c16ccc7c%12c1.c1%12ccnc%11n1.n1%11ncc%10c1C.N19CCOCC1.C8C9(C)C.C5%10=O.CO6.O7C.N58 |
CHEMBL4941052 | COc1ccccc1OC1(C(=O)O)CCN(c2cc(C3CC3)ncn2)CC1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][=Branch1][C][=Branch1][C][=O][O][C][C][N][Branch1][S][C][=C][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=N][Ring1][=Branch2][C][C][Ring2][Ring1][C] | C148CCN7CC1.c15ccccc16.c17cc9ncn1.C8(=O)O.C19CC1.CO5.O46 |
CHEMBL4941053 | CCC(CC)CN1C[C@]23C=C[C@H](O2)C(C(=O)N2CC(N4CCOCC4)C2)C3C1=O | [C][C][C][Branch1][Ring1][C][C][C][N][C][C@][C][=C][C@H1][Branch1][Ring2][O][Ring1][Branch1][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][#Branch2][C][Ring2][Ring1][Ring1][C][Ring2][Ring1][=Branch1][=O] | N18CC23C=CC(O2)C7C3C1=O.CCC(C8)CC.N16CCOCC1.N15CC6C1.C57=O |
CHEMBL4941054 | COc1cc(Br)cc(C)c1NC(=O)N[C@H]1CCCOC1 | [C][O][C][=C][C][Branch1][C][Br][=C][C][Branch1][C][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][C@H1][C][C][C][O][C][Ring1][=Branch1] | c14cc(Br)cc(C)c15.C16CCCOC1.C23=O.CO4.N25.N36 |
CHEMBL4941055 | C[C@H](OC(=O)c1ccccc1)C(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 | [C][C@H1][Branch1][=C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc(S6(=O)=O)cc1.c18ccccc1.N16CCOCC1.CC5C4=O.C38=O.O35.N47 |
CHEMBL1364938 | O=C(NCc1cccnc1)C1c2ccccc2C(=O)N1Cc1ccccc1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C3C1c2ccccc2C(=O)N15.c16cccnc1.c17ccccc1.N34.C46.C57 |
CHEMBL1364939 | CN(C)[C@@H]1C(=O)C(C(N)=O)=C(O)[C@@]2(O)C(O)=C3C(=O)c4c(O)cccc4[C@@](C)(O)C3[C@H](O)C12 | [C][N][Branch1][C][C][C@@H1][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Branch1][C][O][C@@][Branch1][C][O][C][Branch1][C][O][=C][C][=Branch1][C][=O][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][C@@][Branch1][C][C][Branch1][C][O][C][Ring1][=C][C@H1][Branch1][C][O][C][Ring2][Ring1][=C][Ri... | C15C(=O)C(C(N)=O)=C(O)C2(O)C(O)=C3C(=O)c4c(O)cccc4C(C)(O)C3C(O)C12.CN5C |
CHEMBL1364940 | Cc1cc(C)c(C(=O)N2CCCC(C(=O)c3cc(F)ccc3F)C2)o1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][#C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][Ring1][S][O][Ring2][Ring1][Branch2] | c17cc(F)ccc1F.Cc1cc(C)c5o1.N14CCCC6C1.C45=O.C67=O |
CHEMBL1365331 | O=C(Nc1ccccc1C(=O)Nc1ccccc1C(=O)NCc1ccco1)c1ccco1 | [O][=C][Branch2][Ring2][Ring2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c17ccccc1%10.c18ccccc1%11.c13ccco1.c19ccco1.O=C29.C4%10=O.C5%11=O.N27.N48.N56.C63 |
CHEMBL4941065 | Cn1cnc(C(=O)N2C3CCC2CC(F)C3)c1 | [C][N][C][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][F][C][Ring1][Branch2][=C][Ring1][S] | N14C2CCC1CC(F)C2.Cn1cnc5c1.C45=O |
CHEMBL4941066 | Cc1ccccc1NC(=O)[C@H]1C[C@H](F)CN1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C][C@H1][Branch1][C][F][C][N][Ring1][=Branch1] | Cc1ccccc13.C14CC(F)CN1.C24=O.N23 |
CHEMBL4941067 | c1ccc(CCCN2CCCC[C@@H]2Cn2cncn2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][N][C][C][C][C][C@@H1][Ring1][=Branch1][C][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring2][Ring1][Branch1] | N13CCCCC15.c1ccc6cc1.n14cncn1.C6CC3.C45 |
CHEMBL4941068 | O=C(NCc1ccccc1)N1CCCC[C@H]1c1nnc(-c2cnccn2)[nH]1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][C@H1][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][NH1][Ring1][O] | N14CCCCC17.c16ccccc1.c17nnc8[nH]1.c18cnccn1.O=C34.N35.C56 |
CHEMBL4941069 | CCn1cc(CN2CC[C@H](N(CCc3noc(C4CCC4)n3)C(C)=O)C2)cn1 | [C][C][N][C][=C][Branch2][Ring2][#Branch1][C][N][C][C][C@H1][Branch2][Ring1][O][N][Branch2][Ring1][C][C][C][C][=N][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=N][Ring1][=Branch2][C][Branch1][C][C][=O][C][Ring2][Ring1][Ring2][C][=N][Ring2][Ring1][#Branch2] | n19cc%11cn1.N16CCC8C1.c1%10noc%12n1.C1%12CCC1.N578.C7C%10.C5(C)=O.CC9.C6%11 |
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