ID large_stringlengths 7 13 | smiles stringlengths 1 288 | selfies stringlengths 3 1.14k | safe stringlengths 1 292 |
|---|---|---|---|
CHEMBL4945396 | C[C@H]1CN(Cc2cnn(CC(F)F)c2)c2cccc(F)c2O1 | [C][C@H1][C][N][Branch1][P][C][C][C][=N][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][=Ring1][=Branch2][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][O][Ring2][Ring1][Branch1] | CC1CN3c2cccc(F)c2O1.c15cnn4c1.C4C(F)F.C35 |
CHEMBL4945397 | Cc1cccc(NC(=O)C(=O)N2CCCCCCC2)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch2][=N][Ring2][Ring1][Ring1] | N14CCCCCCC1.Cc1cccc5n1.C3(=O)C4=O.N35 |
CHEMBL4945398 | O=C(O)C1C2C=CC(CC2)C1C(=O)N1CCN(c2ccccc2F)CC1 | [O][=C][Branch1][C][O][C][C][C][=C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=N] | C15C2C=CC(CC2)C16.N13CCN4CC1.c14ccccc1F.O=C5O.C36=O |
CHEMBL4945399 | COc1ccc(Cl)cc1C(=O)N[C@H]1CCc2nn(C)c(=O)cc2C1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C@H1][C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][Ring1][Branch2][C][Ring1][N] | C15CCc2nn(C)c(=O)cc2C1.c14ccc(Cl)cc16.C36=O.CO4.N35 |
CHEMBL4945400 | CC[C@@H]1Oc2ccc(Cl)cc2N(CC(=O)Nc2ccc3sc(NC(C)=O)nc3c2)C1=O | [C][C][C@@H1][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][S][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=N][C][Ring1][=Branch2][=C][Ring1][=N][C][Ring2][Ring1][N][=O] | C18Oc2ccc(Cl)cc2N(CC4=O)C1=O.c17ccc2sc6nc2c1.C5(C)=O.CC8.N47.N56 |
CHEMBL1368374 | COc1ccc(CC(=O)NC(C)c2nnc(SCC(=O)Nc3nc(C)cs3)n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][#Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][N][Ring1][S][C][C][=C][Ring2][Ring1][=N] | c16ccc%11cc1.c1%10nnc%12n1C.c19nc(C)cs1.C%11C4=O.C8C5=O.C7%10C.CO6.N47.S8%12.N59 |
CHEMBL1369318 | COc1cccc(-c2cncnc2NCc2cnc(C)cn2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1][N][C][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c13cccc7c1.c17cncnc15.c16cnc(C)cn1.CO3.N45.C46 |
CHEMBL1369319 | Cc1ccc(N2C(=O)CSC23C(=O)Nc2ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | N14C(=O)CSC12C(=O)Nc1ccccc12.Cc1ccc4cc1 |
CHEMBL4945424 | Cc1nc(N2CCOCC2)sc1CN[C@@H](C)Cn1cccn1 | [C][C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][S][C][=Ring1][O][C][N][C@@H1][Branch1][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | Cc1nc5sc17.N15CCOCC1.n16cccn1.C4(C)C6.C37.N34 |
CHEMBL1369320 | CN1CCN(Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)CC1 | [C][N][C][C][N][Branch2][Ring1][P][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][#C][C][C][Ring2][Ring1][=Branch1] | c14cc5c(O)c6c1.CN1CCN3CC1.C5(C)(C)C.C6(C)(C)C.C34 |
CHEMBL1369448 | COc1ccc(-n2nc([N+](=O)[O-])c(NCCc3ccccc3)[n+]2[O-])cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][C][Branch1][N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N+1][Ring1][P][O-1][C][=C][Ring2][Ring1][Branch2] | n18nc([N+](=O)[O-])c6[n+]1[O-].c14ccc8cc1.c17ccccc1.C5C7.CO4.N56 |
CHEMBL4934371 | O=C(NCc1cccc2c1OCC2)N[C@H]1CC12CCOCC2 | [O][=C][Branch1][S][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Ring1][Branch1][N][C@H1][C][C][Ring1][Ring1][C][C][O][C][C][Ring1][=Branch1] | c17cccc2c1OCC2.C16CC12CCOCC2.O=C34.N35.C57.N46 |
CHEMBL4934372 | CO[C@H]1CCN(S(=O)(=O)N2CCCCCC2)C1 | [C][O][C@H1][C][C][N][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Ring1][#C] | C13CCN(S(=O)(=O)N2CCCCCC2)C1.CO3 |
CHEMBL4934373 | Cc1cnc(CN2CCC(Oc3ncc(C)cn3)CC2)nc1 | [C][C][=C][N][=C][Branch2][Ring1][Branch2][C][N][C][C][C][Branch1][=N][O][C][=N][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][C][Ring1][=C][N][=C][Ring2][Ring1][Branch1] | Cc1cnc7nc1.N16CCC5CC1.c14ncc(C)cn1.C67.O45 |
CHEMBL1369451 | COc1cc2c(cc1OC)CN(C(S)=Nc1ccc(Cl)cc1)CC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][P][C][Branch1][C][S][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring2] | c13cc2c(cc14)CN(C(S)=Nc1ccc(Cl)cc1)CC2.CO3.O4C |
CHEMBL1369452 | Cc1ccc2nsnc2c1N | [C][C][C][=C][C][=N][S][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][N] | Cc1ccc2nsnc2c1N |
CHEMBL1370521 | COc1cccc(NC(=O)CN(C)C(=O)c2ccc(-n3cncn3)c([N+](=O)[O-])c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][#Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][=Branch1][N+1][=Branch1][C][=O][O-1][=C][Ring1][=C][=C][Ring2][Ring1][N] | c19ccc%10c([N+](=O)[O-])c1.c16cccc8c1.n1%10cncn1.C4(=O)C7.N57C.C59=O.CO6.N48 |
CHEMBL1370522 | CCN(C1CCCCC1)S(=O)(=O)c1cc(C)ccc1OC | [C][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C] | S4(=O)(=O)c1cc(C)ccc12.C15CCCCC1.N345.CC3.O2C |
CHEMBL1370523 | Fc1ccccc1N=C(S)Nc1ccc(Br)cc1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][C][S][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Fc1ccccc1N=C(S)N2.c12ccc(Br)cc1 |
CHEMBL4941760 | CN1CC(=O)N2[C@@H](Cc3c([nH]c4ccccc34)C2(C)C)C1=O | [C][N][C][C][=Branch1][C][=O][N][C@@H1][Branch2][Ring1][Branch2][C][C][=C][Branch1][N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring1][=N][Branch1][C][C][C][C][Ring2][Ring1][Ring2][=O] | CN1CC(=O)N2C(Cc3c([nH]c4ccccc34)C2(C)C)C1=O |
CHEMBL1370525 | CCOc1ccc(C(=O)Nc2ccccc2N2CCCC2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][Ring2] | c15ccc8cc1.c16ccccc17.N17CCCC1.C38=O.CC4.O45.N36 |
CHEMBL1370527 | COC(CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccccc3)nc2c1)OC | [C][O][C][Branch2][Ring2][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1][O][C] | c18ccc2nc9c%10nc2c1.c19ccccc1.c1%10ccccc1.C56C7.C48=O.CO5.N47.O6C |
CHEMBL4941839 | CO[C@H]1CN(c2ccnc(C(C)C)n2)C[C@H]1OC | [C][O][C@H1][C][N][Branch1][S][C][=C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][C@H1][Ring1][=C][O][C] | C13CN5CC14.c15ccnc6n1.C6(C)C.CO3.O4C |
CHEMBL4941840 | COc1ccccc1CN(C)c1cc([C@H]2CCOC2)ncn1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][=C][C][Branch1][Branch2][C@H1][C][C][O][C][Ring1][Branch1][=N][C][=N][Ring1][O] | c13ccccc16.c15cc7ncn1.C17CCOC1.N45C.CO3.C46 |
CHEMBL4941841 | O=C(CCc1nnc[nH]1)NC[C@H]1CCCN1Cc1ccccc1 | [O][=C][Branch1][#Branch2][C][C][C][=N][N][=C][NH1][Ring1][Branch1][N][C][C@H1][C][C][C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCCN14.c17ccccc1.O=C2CC6.c16nnc[nH]1.N23.C35.C47 |
CHEMBL4941842 | CCC(=O)Nc1cccc(-c2noc([C@H]3CCCN(C(=O)c4ccc(F)c(Cl)c4)C3)n2)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][=Branch2][C][=N][O][C][Branch2][Ring1][=C][C@H1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][S][=N][Ring2][Ring1][Branch1][=C][Ring2][Ring1][O] | c18ccc(F)c(Cl)c1.c17cccc%10c1.C19CCCN6C1.c1%10noc9n1.CCC5=O.C68=O.N57 |
CHEMBL1370631 | O=C(c1cnn2c(C(F)F)cc(-c3ccccc3)nc12)N1CCCCC1c1cccnc1 | [O][=C][Branch2][Ring1][S][C][C][=N][N][C][Branch1][=Branch1][C][Branch1][C][F][F][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring2][Ring1][C][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cnn2c6cc8nc12.N14CCCCC17.c18ccccc1.c17cccnc1.O=C45.C6(F)F |
CHEMBL1370989 | CCC(C)NCCCOc1c(C)cc(C)cc1Br | [C][C][C][Branch1][C][C][N][C][C][C][O][C][=C][Branch1][C][C][C][=C][Branch1][C][C][C][=C][Ring1][Branch2][Br] | c13c(C)cc(C)cc1Br.CCC4C.C5CC2.N45.O23 |
CHEMBL4941906 | CN(C(=O)c1cccc2cn[nH]c12)C1CCCCCC1 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][C][C][C][Ring1][#Branch1] | c15cccc2cn[nH]c12.C14CCCCCC1.CN34.C35=O |
CHEMBL4941907 | CCc1nnc(CN[C@@H](C(=O)OC(C)(C)C)c2ccccc2)o1 | [C][C][C][=N][N][=C][Branch2][Ring1][O][C][N][C@@H1][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | c17nnc8o1.c19ccccc1.C69C3=O.C4(C)(C)C.CC7.C58.N56.O34 |
CHEMBL4941908 | CCCN1CCN(C(=O)CN2CCCC2=O)c2ccc(F)cc21 | [C][C][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring2][Ring1][Ring2] | N14CCN3c2ccc(F)cc21.N15CCCC1=O.C3(=O)C5.CCC4 |
CHEMBL4941909 | CCN(CC(=O)N1CCCCCC1)C(=O)c1ccn(C2CCCCC2)n1 | [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][=C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][N][=Ring1][O] | N13CCCCCC1.c17ccn8n1.C18CCCCC1.C6C3=O.N456.C47=O.CC5 |
CHEMBL4941910 | CC(C)(C)OC(=O)NC(C)(C)c1noc(-c2ccc3[nH]cnc3c2)n1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][O][C][Branch1][=C][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][Ring1][=C] | c19ccc2[nH]cnc2c1.c18noc9n1.CC6(C)C.C78(C)C.C45=O.O46.N57 |
CHEMBL4941911 | Cc1cnc(CCNC(=O)c2cccn2C)n1C1CCCC1 | [C][C][=C][N][=C][Branch1][S][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][N][Ring1][Branch1][C][N][Ring1][S][C][C][C][C][C][Ring1][Branch1] | Cc1cnc6n17.c15cccn1C.C17CCCC1.C6C4.C35=O.N34 |
CHEMBL4941912 | COc1cc(C(=O)N2CCC[C@H](c3nc4ccccc4s3)C2)ccc1OCC(=O)N1CCOCC1 | [C][O][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][C][C@H1][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Ring1][#C][=C][C][=C][Ring2][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c1%11nc2ccccc2s1.c18cc%10ccc19.N15CCCC%11C1.N16CCOCC1.C7C6=O.C5%10=O.CO8.O79 |
CHEMBL4941913 | COc1cccc(Cc2nc(-c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3)no2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring2][O][C][C][=N][C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P][=N][O][Ring2][Ring1][=Branch1][=C][Ring2][Ring1][=N] | S6(=O)(=O)c1ccc(C)cc1.c15cccc9c1.c1%10ccc7cc1.c18nc%10no1.CO5.C89.N67 |
CHEMBL4941915 | CNc1nc2c(c(C(=O)N3CCCC3)n1)CN(c1ncnc3c1CCC3)CC2 | [C][N][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][Ring1][=N][C][N][Branch1][=C][C][=N][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][Ring2][Ring1][Branch2] | c15nc7c2c(n1)CCN6C2.c16ncnc2c1CCC2.N14CCCC1.C47=O.CN5 |
CHEMBL1370992 | CC(C)c1nc2ccccc2n1CC(O)COC1CCCCC1 | [C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][O][C][O][C][C][C][C][C][C][Ring1][=Branch1] | c16nc2ccccc2n15.C14CCCCC1.C5C(O)C3.CC6C.O34 |
CHEMBL1370994 | O=Cc1ccc(-n2cccn2)cc1 | [O][=C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][O] | O=Cc1ccc3cc1.n13cccn1 |
CHEMBL1370995 | O=C(NC(=S)Nc1cccc(-c2ccc(CO)o2)c1)c1cccs1 | [O][=C][Branch2][Ring1][N][N][C][=Branch1][C][=S][N][C][=C][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][Ring1][C][O][O][Ring1][#Branch1][=C][Ring1][=N][C][=C][C][=C][S][Ring1][Branch1] | c14cccc7c1.c17ccc6o1.N3C(=S)N4.c15cccs1.O=C35.C6O |
CHEMBL1370996 | Cc1cc(C)cc(C(=O)Nn2cnnc2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][#C] | Cc1cc3cc(C)c1.C3(=O)Nn1cnnc1 |
CHEMBL4941961 | COC[C@@H]1CCC[C@@H]1NC(=O)Cc1cccc(O)c1 | [C][O][C][C@@H1][C][C][C][C@@H1][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c16cccc(O)c1.C15CCCC14.C2(=O)C6.CO3.C35.N24 |
CHEMBL4941963 | C[C@H](Oc1ccccc1Br)C(=O)Nc1cc(-c2nccn2C)no1 | [C][C@H1][Branch1][O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=N][C][=C][N][Ring1][Branch1][C][=N][O][Ring1][O] | c15ccccc1Br.c16cc7no1.c17nccn1C.CC4C3=O.O45.N36 |
CHEMBL4941964 | Oc1cc(C(F)(F)F)nc(CNc2ccc(Cl)c(Cl)c2)n1 | [O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][Branch1][P][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring2][Ring1][Ring2] | Oc1cc5nc6n1.c14ccc(Cl)c(Cl)c1.C5(F)(F)F.C36.N34 |
CHEMBL1371006 | CN1CCN(C(=O)c2ccccc2NC(=O)Cc2ccccc2)CC1 | [C][N][C][C][N][Branch2][Ring1][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch2] | CN1CCN3CC1.c16ccccc15.c17ccccc1.C4(=O)C7.C36=O.N45 |
CHEMBL1365072 | COc1cc(O)c(C(CCN2CCOCC2)c2cc(OC)c(OC)c(OC)c2)c(OC)c1 | [C][O][C][=C][C][Branch1][C][O][=C][Branch2][Ring2][C][C][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=C] | c13cc7c9c(O)c1.c1%10cc4c5c6c1.N18CCOCC1.C9%10CC8.CO3.O4C.O5C.O6C.O7C |
CHEMBL1365073 | COc1ccc(-c2[nH]ncc2CN(C)Cc2cccnc2)c(F)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][NH1][N][=C][C][=Ring1][Branch1][C][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][F][=C][Ring2][Ring1][=Branch1] | c13ccc8c(F)c1.c18[nH]ncc16.c17cccnc1.N45C.CO3.C46.C57 |
CHEMBL1365074 | O=C(CNC1CCCCC1)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl | [O][=C][Branch1][O][C][N][C][C][C][C][C][C][Ring1][=Branch1][N][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][=C][Ring1][#C][Cl] | c16cc(S5(=O)=O)ccc1Cl.C17CCCCC1.N15CCOCC1.O=C3C4.N47.N36 |
CHEMBL4942032 | O=C1COCC(=O)N1Cc1cccc(Br)c1 | [O][=C][C][O][C][C][=Branch1][C][=O][N][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | O=C1COCC(=O)N12.c13cccc(Br)c1.C23 |
CHEMBL4942033 | Cc1cc(N2CCn3c(nc4ccccc43)C2)ccc1NC(=O)C1CCCCC1 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][N][C][=Branch1][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Ring1][=N][=C][C][=C][Ring2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] | N16CCn2c(nc3ccccc32)C1.Cc1cc6ccc17.C18CCCCC1.C58=O.N57 |
CHEMBL4942034 | COc1ccc(S(=O)(=O)N[C@H]2CCCc3cn(CC(F)(F)F)nc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C@H1][C][C][C][C][=C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][#Branch2][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | N5C1CCCc2cn6nc21.c14ccc(S5(=O)=O)cc1.C6C(F)(F)F.CO4 |
CHEMBL4942035 | COC(=O)c1cnc(N2CCOCC2)nc1-c1cnc(N2CCCCC2)nc1C | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][N][=C][Ring1][N][C] | c16cnc4nc17.c17cnc5nc1C.N14CCOCC1.N15CCCCC1.C36=O.CO3 |
CHEMBL4942036 | Nc1nnc([C@H]2CC(=O)N(c3ccc(OC(F)(F)F)cc3)C2)o1 | [N][C][=N][N][=C][Branch2][Ring1][P][C@H1][C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][C][Ring1][P][O][Ring2][Ring1][=Branch1] | C16CC(=O)N5C1.c15ccc4cc1.Nc1nnc6o1.O4C(F)(F)F |
CHEMBL4942037 | N#Cc1c(-c2ccncc2)cc(-c2cc(CC(=O)O)cs2)nc1N | [N][#C][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Branch1][S][C][=C][C][Branch1][#Branch1][C][C][=Branch1][C][=O][O][=C][S][Ring1][=Branch2][N][=C][Ring2][Ring1][Branch1][N] | N#Cc1c5cc4nc1N.c15ccncc1.c14cc3cs1.C3C(=O)O |
CHEMBL4942038 | CCN=C(NCC1CCCO1)NCC1CCOC1c1ccccc1 | [C][C][N][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | CCN=C(N2)N3.C15CCOC16.c16ccccc1.C14CCCO1.C24.C35 |
CHEMBL4942039 | CC(=O)N1CCN(Cc2nc(C3CCCC3)no2)CC12CCCCC2 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][C][=N][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=N][O][Ring1][#Branch2][C][C][Ring1][P][C][C][C][C][C][Ring1][=Branch1] | N14CCN5CC12CCCCC2.c16nc7no1.C17CCCC1.CC4=O.C56 |
CHEMBL4942040 | Cc1c(Br)c(C)n(NC(=O)c2cnn(Cc3ccccc3)c2)c(=O)c1C#N | [C][C][C][Branch1][C][Br][=C][Branch1][C][C][N][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][C][=Branch1][C][=O][C][=Ring2][Ring1][Branch2][C][#N] | Cc1c(Br)c(C)n(NC4=O)c(=O)c1C#N.c14cnn5c1.c16ccccc1.C56 |
CHEMBL4942041 | C#Cc1cccc(NC(=O)NCc2cn(C(C)(C)C)c(=O)[nH]c2=O)c1 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][NH1][C][Ring1][O][=O][=C][Ring2][Ring1][#Branch1] | c18cn7c(=O)[nH]c1=O.C#Cc1cccc6c1.C7(C)(C)C.C34=O.N36.N45.C58 |
CHEMBL4942042 | O=S(=O)(CC1CCOCC1)N1CC2COCC(C1)O2 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][O][C][C][Branch1][Ring2][C][Ring1][Branch2][O][Ring1][#Branch1] | N13CC2COCC(C1)O2.C14CCOCC1.O=S3(=O)C4 |
CHEMBL4942043 | CN(C)c1cc(NC(=O)NC[C@H]2CCCCN2C2CC2)ccn1 | [C][N][Branch1][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C@H1][C][C][C][C][N][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=N][Ring2][Ring1][Ring2] | c16cc7ccn1.C19CCCCN18.CN6C.C34=O.C18CC1.N37.N45.C59 |
CHEMBL4942044 | O=C(Nc1ccc(S(=O)(=O)Nc2nccs2)cc1)C1CN(c2nc3ccc(F)cc3s2)C1 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][C][C][N][Branch1][P][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][C][Ring1][=C] | c18ccc(S5(=O)=O)cc1.c17nc2ccc(F)cc2s1.c16nccs1.C19CN7C1.O=C49.N48.N56 |
CHEMBL4942045 | O=C1COc2ccc(S(=O)(=O)NC3CCCCCC3)cc2N1Cc1noc(C2CC2)n1 | [O][=C][C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P][N][Ring2][Ring1][Branch1][C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | O=C1COc2ccc(S4(=O)=O)cc2N1C6.C15CCCCCC1.c16noc7n1.C17CC1.N45 |
CHEMBL4942046 | CC(C)CN1C[C@H](C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NC2CCCC2)C1 | [C][C][Branch1][C][C][C][N][C][C@H1][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C@H1][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][Ring2][Ring1][Branch2] | N15CC8CC9C1.c16ccc(F)cc1.C17CCCC1.CC(C)C5.C38=O.C49=O.N36.N47 |
CHEMBL4942047 | Cc1ccc(S(=O)(=O)C2(C(=O)NCc3ccc(N4CCCC4=O)cc3)CCCC2)cc1C | [C][C][=C][C][=C][Branch2][Ring2][O][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][C][C][C][Ring2][Ring1][Branch1][C][=C][Ring2][Ring1][=C][C] | Cc1ccc(S(=O)(=O)C27CCCC2)cc1C.c18ccc9cc1.N19CCCC1=O.C57=O.N56.C68 |
CHEMBL4942048 | O=C([C@H]1CCCS(=O)(=O)C1)N1CC(Cc2ccoc2)C1 | [O][=C][Branch1][#C][C@H1][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][Branch2][N][C][C][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][Ring1][#Branch2] | C14CCCS(=O)(=O)C1.N13CC5C1.c16ccoc1.O=C34.C56 |
CHEMBL1365075 | O=C(CCN1C(=O)c2ccccc2C1=O)Nc1ccc(S(=O)(=O)NC2=NCCCCC2)cc1 | [O][=C][Branch2][Ring1][Ring2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O][N][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=N][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][P] | N16C(=O)c2ccccc2C1=O.c15ccc(S4(=O)=O)cc1.N4C1=NCCCCC1.O=C3CC6.N35 |
CHEMBL1365076 | CCc1ccc(N2CN(Cc3cccnc3)CN=C2S)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][N][=C][Ring1][=N][S][C][=C][Ring2][Ring1][Ring2] | N15CN4CN=C1S.c16ccc5cc1.c17cccnc1.CC6.C47 |
CHEMBL1365077 | Cc1nnc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)s1 | [C][C][=N][N][=C][Branch2][Ring2][C][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][Branch1][C][C][C][C][Ring1][N][=O][S][Ring2][Ring1][Branch2] | c16ccc2c(c1)C(=O)N7C2=O.Cc1nnc5s1.C7CC(C)C.C46=O.N45 |
CHEMBL1365078 | CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring2][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][=N] | c1%10ccc2c(c1)NC(=O)CO2.c19ccc(S8(=O)=O)cc1.C7C4=O.C6C%10=O.CC5=O.N78C.N59.O46 |
CHEMBL4942100 | CC(C)N1CCO[C@@H](CC(=O)NCc2csc(N)n2)C1 | [C][C][Branch1][C][C][N][C][C][O][C@@H1][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][C][N][=N][Ring1][=Branch1][C][Ring1][P] | N14CCOC6C1.c17csc(N)n1.C6C3=O.CC4C.N35.C57 |
CHEMBL4942101 | Cc1cc(C)n(CC(=O)Nc2ccc(F)cc2F)c(=O)c1-c1nc(-c2ccc3c(c2)OCO3)no1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][C][=N][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring1][=C] | Cc1cc(C)n6c(=O)c17.c18ccc2c(c1)OCO2.c15ccc(F)cc1F.c17nc8no1.C6C4=O.N45 |
CHEMBL4942102 | CC1Cc2cc(F)ccc2C(C)N1C(=O)c1cc(C(=O)O)ccn1 | [C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Branch1][C][C][N][Ring1][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][=Branch1][C][=O][O][=C][C][=N][Ring1][=Branch2] | CC1Cc2cc(F)ccc2C(C)N13.c14cc5ccn1.C34=O.C5(=O)O |
CHEMBL4942103 | CNC(=O)[C@@H](NCc1ccc2nc(C)ccc2c1)C(C)C | [C][N][C][=Branch1][C][=O][C@@H1][Branch2][Ring1][Ring2][N][C][C][=C][C][=C][N][=C][Branch1][C][C][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][Branch1][C][C][C] | c16ccc2nc(C)ccc2c1.C3(=O)C4C(C)C.CN3.N45.C56 |
CHEMBL4942104 | CN(C(=O)c1cccc2cnccc12)C1CCN(c2cnccn2)CC1 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][C][N][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c16cccc2cnccc12.C15CCN4CC1.c14cnccn1.CN35.C36=O |
CHEMBL4942105 | COCCCNC(=O)C1Cc2cc(C(F)(F)F)ccc2N2CCN(c3ccc(OC)cc3)CC12 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][N][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][#Branch2][Ring1][=C] | C19Cc2cc%10ccc2N2CCN8CC12.c18ccc6cc1.C5CC7.C%10(F)(F)F.C49=O.CO5.N47.O6C |
CHEMBL1365079 | COC(=O)CSC1=NS(=O)(=O)c2ccccc21 | [C][O][C][=Branch1][C][=O][C][S][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | S4C1=NS(=O)(=O)c2ccccc21.C3(=O)C4.CO3 |
CHEMBL1366521 | Cc1c(Cl)cccc1NC(=O)CSc1ncc(S(=O)(=O)c2ccc(C(C)C)cc2)c(=O)[nH]1 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | c17ncc(S(=O)(=O)c2ccc6cc2)c(=O)[nH]1.Cc1c5cccc1Cl.C3(=O)C4.C6(C)C.N35.S47 |
CHEMBL1366522 | O=C(COc1ccc(Br)cc1)N1CCN(c2ncccn2)CC1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N] | c15ccc(Br)cc1.N13CCN6CC1.c16ncccn1.O=C3C4.O45 |
CHEMBL4942161 | COCC1(S(=O)(=O)Nc2cccc([C@@H](O)C(F)(F)F)c2)CC1 | [C][O][C][C][Branch2][Ring1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=N][C@@H1][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][N][C][C][Ring2][Ring1][Ring1] | C16(S4(=O)=O)CC1.c15cccc7c1.C7(O)C(F)(F)F.CO3.C36.N45 |
CHEMBL4942162 | CNc1nc(N2CC[C@@](O)(C3CCOCC3)[C@H](C)C2)ncc1F | [C][N][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][C@@][Branch1][C][O][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][C@H1][Branch1][C][C][C][Ring1][=C][=N][C][=C][Ring2][Ring1][Ring2][F] | N15CCC(O)(C2CCOCC2)C(C)C1.c14nc5ncc1F.CN4 |
CHEMBL4942163 | CCCS(=O)(=O)N(CCOC)CC(=O)N(Cc1ccc(Cl)cc1)C1CCN(C(=O)Nc2ccccc2F)CC1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][S] | c15ccc(Cl)cc1.C14CCN6CC1.c1%13ccccc1F.CCCS%12(=O)=O.C%10C3=O.N9%10%12.C9C8.N3%114.C67=O.O8C.C%115.N7%13 |
CHEMBL4942164 | CC(=O)N1c2cc(S(=O)(=O)Nc3ccccc3F)c(Br)cc2C[C@@H]1C | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][C][Br][C][=C][Ring2][Ring1][C][C][C@@H1][Ring2][Ring1][Branch1][C] | N14c2cc(S5(=O)=O)c(Br)cc2CC1C.c16ccccc1F.CC4=O.N56 |
CHEMBL4942165 | O=C1CC2(CCN(c3nnnn3-c3ccccc3)CC2)CN1Cc1ccccc1 | [O][=C][C][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][N][Ring2][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1CC2(CCN4CC2)CN15.c14nnnn17.c17ccccc1.c16ccccc1.C56 |
CHEMBL4942166 | CCc1noc(C(C(C)CC)N2Cc3ccccc3C2=O)n1 | [C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][Branch1][#Branch1][C][Branch1][C][C][C][C][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=O][=N][Ring2][Ring1][Ring2] | N14Cc2ccccc2C1=O.c15noc6n1.C46C(C)CC.CC5 |
CHEMBL4942167 | O=C(N/C(=N/c1ccccc1)N1CCN(Cc2cccc(F)c2)CC1)c1ccc(Br)cc1 | [O][=C][Branch2][Ring2][Ring2][N][/C][=Branch1][#Branch2][=N][/C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][Ring1][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | N3C(=Nc1ccccc1)N1CCN4CC1.c16cccc(F)c1.c15ccc(Br)cc1.O=C35.C46 |
CHEMBL4942169 | Cc1ccc(NC(=O)CN2N=C(C(=O)Nc3ccccc3)CCC2=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][#Branch2] | N18N=C(C5=O)CCC1=O.Cc1ccc6cc1.c17ccccc1.C4(=O)C8.N46.N57 |
CHEMBL1366647 | CC(C)c1ccccc1NC(=O)c1cccc(NC(=O)c2ccccc2)c1 | [C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c19ccccc15.c17cccc6c1.c18ccccc1.CC9C.C37=O.C48=O.N35.N46 |
CHEMBL1366648 | CCOC(=O)CSc1ccc(C(=O)Nc2ccc(OC)cc2)cn1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=N][Ring1][P] | c1%10ccc9cn1.c18ccc6cc1.C3(=O)C7.C49=O.CC5.O35.S7%10.N48.O6C |
CHEMBL1366649 | O=C(Nc1cccc(-c2nn[nH]n2)c1)c1ccc(Br)s1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=N][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][=C][C][=C][Branch1][C][Br][S][Ring1][=Branch1] | c14cccc6c1.c15ccc(Br)s1.c16nn[nH]n1.O=C35.N34 |
CHEMBL1366650 | O=C(Cc1ccccc1)c1c[nH]c(C(=O)NCCCN2CCOCC2)c1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][NH1][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][P] | c18ccccc1.c17c[nH]c6c1.N15CCOCC1.O=C7C8.C4CC5.C36=O.N34 |
CHEMBL4942240 | Cc1c[nH]c(CN(C)Cc2cc(C(C)C)on2)c(C)c1=O | [C][C][=C][NH1][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][N][=Ring1][Branch2][=C][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cc1c[nH]c5c(C)c1=O.c16cc7on1.N34C.C7(C)C.C35.C46 |
CHEMBL4942241 | Cc1cnc(N2CCN(C)[C@]3(CCOC3)C2)c(Br)c1 | [C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][C][N][Branch1][C][C][C@][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][Ring1][O][C][Branch1][C][Br][=C][Ring2][Ring1][C] | N14CCN(C)C2(CCOC2)C1.Cc1cnc4c(Br)c1 |
CHEMBL1368107 | O=[N+]([O-])c1cc(C(F)(F)F)ccc1N1CCCC(O)C1 | [O][=N+1][Branch1][C][O-1][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][C][C][Branch1][C][O][C][Ring1][#Branch1] | O=[N+]([O-])c1cc3ccc12.N12CCCC(O)C1.C3(F)(F)F |
CHEMBL4942301 | Cc1cc(N2CCC[C@@H]2CCc2ccccn2)nc(C)n1 | [C][C][=C][C][Branch2][Ring1][C][N][C][C][C][C@@H1][Ring1][Branch1][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring2][Ring1][Ring2] | Cc1cc3nc(C)n1.N13CCCC14.c15ccccn1.C4C5 |
CHEMBL1368108 | C=C(C)C(=O)Nc1cccc(C2=NOC3(C2)C[C@@H](C(N)=O)N(C(=O)C(=C)C)C3)c1 | [C][=C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring2][C][C][=N][O][C][Branch1][Ring2][C][Ring1][Branch1][C][C@@H1][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][#Branch2][C][=Branch1][C][=O][C][=Branch1][C][=C][C][C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | c16cccc(C2=NOC3(C2)CC7N5C3)c1.C=C(C)C4=O.C5(=O)C(=C)C.C7(N)=O.N46 |
CHEMBL1368109 | COc1ccc(NC(=O)c2ccco2)cc1NC(=O)c1ccc(OC(C)C)cc1 | [C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c16ccc8cc19.c1%11ccc7cc1.c1%10ccco1.C3%10=O.C4%11=O.C5(C)C.CO6.N38.N49.O57 |
CHEMBL1368110 | COc1ccc(NC(=O)CSc2nnc(CC(=O)Nc3ccc(F)cc3)n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][Ring2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Ring1][S][C][C][=C][Ring2][Ring1][N] | c16ccc8cc1.c1%11nnc%10n1C.c19ccc(F)cc1.C4(=O)C7.C%10C5=O.CO6.N48.S7%11.N59 |
CHEMBL1368111 | C[C@@H](c1ccccc1)N1C(=O)[C@H]2[C@H]3[C@H](O)[C@H](O)C/C(=N/OC[C@@H](O)COCc4ccco4)[C@H]3CC[C@@H]2C1=O | [C][C@@H1][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C@H1][C@H1][C@H1][Branch1][C][O][C@H1][Branch1][C][O][C][/C][=Branch2][Ring1][C][=N][/O][C][C@@H1][Branch1][C][O][C][O][C][C][=C][C][=C][O][Ring1][Branch1][C@H1][Ring2][Ring1][Branch1][C][C][C@@H1][Ring2][Ring1][=Branch2][C][Ring... | N18C(=O)C2CCC3C(=NO5)CC(O)C(O)C3C2C1=O.c1%10ccccc1.C5C(O)C6.c19ccco1.CC8%10.O67.C79 |
CHEMBL4942348 | Cc1nn(CCO)cc1CN1CC[C@H]1c1ccc(F)cc1 | [C][C][=N][N][Branch1][Ring2][C][C][O][C][=C][Ring1][Branch2][C][N][C][C][C@H1][Ring1][Ring2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nn3cc14.c15ccc(F)cc1.N12CCC15.C3CO.C24 |
CHEMBL4942349 | Cc1cc(C(F)(F)F)n(C[C@@H](C)CNC(=O)CNC(=O)N(C)C)n1 | [C][C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch2][Ring1][#Branch1][C][C@@H1][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=Ring2][Ring1][#Branch1] | Cc1cc8n7n1.C7C(C)C5.C8(F)(F)F.C2(=O)C6.C34=O.N4(C)C.N25.N36 |
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