ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
35023 | CCC(C)C(NC(=O)Nc1cccc(OC)c1)C(=O)OC | [C][C][C][Branch1][C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C] | CCC(C)C6C2=O.c17cccc5c1.C34=O.N36.N47.O5C.O2C |
35024 | CC(=O)Nc1nonc1NC(=O)COc1ccccc1 | [C][C][=Branch1][C][=O][N][C][=N][O][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nonc17.c15ccccc1.C3(=O)C4.CC2=O.N26.N37.O45 |
35025 | CN(C)c1nc2c(c(=O)[nH]c(=O)n2C)n1CCOc1ccccc1 | [C][N][Branch1][C][C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2c(c(=O)[nH]c(=O)n2C)n16.c14ccccc1.CN5C.C6C3.O34 |
35027 | O=C1CCCc2nc(N3CCc4ccccc43)ncc21 | [O][=C][C][C][C][C][=N][C][Branch1][=C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][C][=C][Ring1][#C][Ring2][Ring1][Ring1] | O=C1CCCc2nc5ncc21.N15CCc2ccccc21 |
35028 | Cc1ccc(Cl)cc1-n1ncc2c1ncn1c(C)nnc21 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][C][Branch1][C][C][=N][N][=C][Ring1][#Branch2][Ring1][=Branch1] | n13ncc2c1ncn1c(C)nnc21.Cc1ccc(Cl)cc13 |
35029 | CSc1nc(NCC(C)O)c2c3c(sc2n1)COC(C)(C)C3 | [C][S][C][=N][C][Branch1][Branch2][N][C][C][Branch1][C][C][O][=C][C][=C][Branch1][Branch2][S][C][Ring1][Branch1][=N][Ring1][=C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][O] | c16nc5c2c3c(sc2n1)COC(C)(C)C3.C4C(C)O.CS6.N45 |
35030 | c1ccc(-n2ncc3c2ncn2nc(-c4cccnc4)nc32)cc1 | [C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][C][=C][Ring2][Ring1][Branch2] | n15ncc2c1ncn1nc6nc21.c1ccc5cc1.c16cccnc1 |
35031 | COc1cccc2[nH]c3c(N4CCCC4)ncnc3c12 | [C][O][C][=C][C][=C][C][NH1][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][C][Ring2][Ring1][C][=Ring1][=C] | c15cccc2[nH]c3c6ncnc3c12.N16CCCC1.CO5 |
35032 | Fc1ccc(-n2ncc3c2ncn2nc(-c4ccco4)nc32)cc1 | [F][C][=C][C][=C][Branch2][Ring1][N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | n15ncc2c1ncn1nc6nc21.Fc1ccc5cc1.c16ccco1 |
35033 | COc1ccc2c(c1OC)C(=O)OC2Nn1cncn1 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][N][N][C][=N][C][=N][Ring1][Branch1] | c13ccc2c(c14)C(=O)OC2Nn1cncn1.CO3.O4C |
35034 | Cc1ccc2c(c1)[nH]c1c(N3CCOCC3)ncnc12 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][NH1][C][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][=C][N][=C][Ring1][N][Ring1][S] | Cc1ccc2c(c1)[nH]c1c4ncnc12.N14CCOCC1 |
35035 | CC1(C)CC(=O)c2cnc(NC(=O)c3ccccc3F)nc2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][S][C][Ring2][Ring1][=Branch1] | CC1(C)CC(=O)c2cnc5nc2C1.c16ccccc1F.C46=O.N45 |
35036 | CC1(C)CC(=O)c2cnc(NC(=O)c3ccccc3Cl)nc2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][S][C][Ring2][Ring1][=Branch1] | CC1(C)CC(=O)c2cnc5nc2C1.c16ccccc1Cl.C46=O.N45 |
35037 | c1ccc(CNc2ncnc3sc4c(c23)CCCC4)nc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][=C][Ring2][Ring1][Branch1] | c16ncnc2sc3c(c12)CCCC3.c1ccc7nc1.C57.N56 |
35038 | COC(=O)C(NC(=O)Nc1cccc(Br)c1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16cccc(Br)c1.C34=O.CO2.N35.N46 |
35040 | CCc1ccc(CCC(=O)Nc2nnc(C)s2)o1 | [C][C][C][=C][C][=C][Branch2][Ring1][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][O][Ring1][S] | c15ccc6o1.c14nnc(C)s1.C6CC3=O.CC5.N34 |
35041 | Cn1c(=O)c2c(-c3ccccc3)n(CC3CCCO3)cc2n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][P][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c6n4cc2n(C)c1=O.c16ccccc1.C15CCCO1.C45 |
35042 | N#Cc1nc(-c2cccc3ccccc23)oc1N1CCOCC1 | [N][#C][C][N][=C][Branch1][#C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][O][C][=Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | c15cccc2ccccc12.N#Cc1nc5oc14.N14CCOCC1 |
35043 | COc1ccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][C][=C][Ring2][Ring1][Branch1] | C17(C)Cc2ccccc2C(=O)O1.c15ccc6cc1.C47=O.CO5.N46 |
35045 | COC(=O)C(NC(=O)Nc1ccc(F)cc1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16ccc(F)cc1.C34=O.CO2.N35.N46 |
35047 | O=C(Nc1ncccc1Cl)c1ccc(Br)cc1 | [O][=C][Branch1][O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c13ncccc1Cl.c14ccc(Br)cc1.O=C24.N23 |
35048 | CC(C)OC(=O)C1C2C=CC3(CN(C4CCCC4)C(=O)C13)O2 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][=C][C][Branch2][Ring1][Branch1][C][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][#C][Ring1][O][O][Ring1][#C] | C17C2C=CC3(CN8C(=O)C13)O2.C18CCCC1.CC6C.C57=O.O56 |
35049 | O=c1c2[nH]c3ccc(Br)cc3c2ncn1CC1CCCO1 | [O][=C][C][NH1][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][=C][N][Ring1][=C][C][C][C][C][C][O][Ring1][Branch1] | O=c1c2[nH]c3ccc(Br)cc3c2ncn14.C15CCCO1.C45 |
35050 | Cc1nc2c3cnn(-c4cccc(Cl)c4)c3ncn2n1 | [C][C][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring1][S][N][=Ring2][Ring1][Ring1] | Cc1nc2c3cnn5c3ncn2n1.c15cccc(Cl)c1 |
35051 | Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C(C)C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=C][N][Ring1][=N][C][Branch1][C][C][C][=C][Ring2][Ring1][=Branch1] | c15c2c(=O)n(C)c(=O)n(C)c2cn14.Cc1cccc5c1.C4(C)C |
35052 | COC(=O)C(CC(C)C)NC(=O)NC1CCCCC1C | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C] | C2(=O)C5CC(C)C.C16CCCCC1C.C34=O.CO2.N35.N46 |
35053 | CCC(C)C(NC(=O)N1CCC(C)CC1)C(=O)OC | [C][C][C][Branch1][C][C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=Branch1][C][=O][O][C] | CCC(C)C5C2=O.N14CCC(C)CC1.C34=O.N35.O2C |
35054 | Cc1cccc(-c2c3c(=O)n(C)c(=O)n(C)c3cn2C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch2][=C][N][Ring1][=N][C][=C][Ring2][Ring1][Ring2] | c14c2c(=O)n(C)c(=O)n(C)c2cn1C.Cc1cccc4c1 |
35055 | CC(=O)Nc1ccc2c(c1)CN(c1ccc(F)cc1)CO2 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][Ring1][=C] | c14ccc2c(c1)CN5CO2.c15ccc(F)cc1.CC3=O.N34 |
35056 | CCSc1nc2cc(OC)c(OC)cc2c(=O)n1CC | [C][C][S][C][=N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][Ring1][#C][C][C] | c17nc2cc3c4cc2c(=O)n16.CC5.S57.O3C.O4C.C6C |
35057 | COC(=O)C(C)NC(=O)Nc1cccc(Br)c1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16cccc(Br)c1.C2(=O)C5C.C34=O.CO2.N35.N46 |
35058 | CN(c1ncnc2c1[nH]c1ccc(F)cc12)C1CCCCC1 | [C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][C][C][C][C][Ring1][=Branch1] | c13ncnc2c1[nH]c1ccc(F)cc12.C14CCCCC1.CN34 |
35060 | Cc1ccc2[nH]c3c(NCc4ccco4)ncnc3c2c1 | [C][C][=C][C][=C][NH1][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][C][Ring1][S][=C][Ring2][Ring1][Ring2] | Cc1ccc2[nH]c3c6ncnc3c2c1.c17ccco1.N56.C57 |
35061 | Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)Cc1ccccc1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1onc7c15.c17ccccc1Cl.c16ccccc1.C35=O.N34C.C46 |
35062 | COc1ccc2[nH]cc(C(=O)CNc3nccs3)c2c1 | [C][O][C][=C][C][=C][NH1][C][=C][Branch1][=C][C][=Branch1][C][=O][C][N][C][=N][C][=C][S][Ring1][Branch1][C][Ring1][=C][=C][Ring2][Ring1][C] | c14ccc2[nH]cc7c2c1.c16nccs1.C7(=O)C5.CO4.N56 |
35063 | Cn1c(=O)c2c(ncn2CC(=O)NCC2CCCO2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1c(=O)c2c(ncn25)n(C)c1=O.C16CCCO1.C5C3=O.N34.C46 |
35064 | NC(=O)c1sc2nc3c(c(-c4cccs4)c2c1N)CCCC3 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][C][=Ring1][=C][N][C][C][C][C][Ring1][#C] | c15sc2nc3c(c6c2c1N)CCCC3.c16cccs1.NC5=O |
35065 | Cc1cccc(C)c1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n15cnc2c1c(=O)n(C)c(=O)n2C.Cc1cccc(C)c14.C3(=O)C5.N34 |
35067 | CCOC(=O)c1sc(C)c2c1NC1(CCCCCC1)NC2=O | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=C][C][=Ring1][=Branch1][N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][#Branch1][N][C][Ring1][N][=O] | c15sc(C)c2c1NC1(CCCCCC1)NC2=O.C35=O.CC4.O34 |
35068 | COC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccc(Cl)c1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][C][=C][Branch1][C][C][O][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Ring1][=N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | C3(=O)C1=C(N)Oc2cc(C)oc(=O)c2C1c1cccc(Cl)c1.CO3 |
35070 | COC(=O)c1[nH]c2ccccc2c1NC(=O)c1cccs1 | [C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c16[nH]c2ccccc2c15.c17cccs1.C36=O.C47=O.CO3.N45 |
35071 | CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)c1cccs1 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c17[nH]c2ccc(F)cc2c16.c18cccs1.C37=O.C48=O.CC5.O35.N46 |
35072 | COC(=O)c1[nH]c2ccccc2c1NC(=O)c1cccc(OC)c1 | [C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2] | c17[nH]c2ccccc2c16.c18cccc5c1.C37=O.C48=O.CO3.N46.O5C |
35073 | CCOC(=O)c1[nH]c2ccc(OC)cc2c1NC(=O)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18[nH]c2ccc6cc2c17.c19ccccc1.C38=O.C49=O.CC5.O35.O6C.N47 |
35075 | Cn1cnc2cc(NS(=O)(=O)c3ccccc3)ccc21 | [C][N][C][=N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Ring1] | Cn1cnc2cc5ccc21.S4(=O)(=O)c1ccccc1.N45 |
35076 | COc1cc2[nH]c3c(=O)n(N)cnc3c2cc1OC | [C][O][C][=C][C][NH1][C][C][=Branch1][C][=O][N][Branch1][C][N][C][=N][C][=Ring1][Branch2][C][=Ring1][O][C][=C][Ring1][#C][O][C] | c14cc2[nH]c3c(=O)n(N)cnc3c2cc15.CO4.O5C |
35077 | Cc1nc2cc(NS(=O)(=O)c3ccccc3)ccc2n1C | [C][C][=N][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N][Ring2][Ring1][Ring1][C] | Cc1nc2cc5ccc2n1C.S4(=O)(=O)c1ccccc1.N45 |
35078 | C=CCn1c(N)c(C(=O)OC(C)C)c2nc3ccccc3nc21 | [C][=C][C][N][C][Branch1][C][N][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][Ring2][Ring1][Ring2] | n17c(N)c6c2nc3ccccc3nc21.C=CC7.C46=O.C5(C)C.O45 |
35079 | CCc1nc2scc(-c3ccccc3)c2c(=O)n1CCO | [C][C][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][Ring1][S][C][C][O] | c15nc2scc6c2c(=O)n14.c16ccccc1.C4CO.CC5 |
35080 | COC(=O)C(C#N)c1nc2ccccc2nc1N1CCOCC1 | [C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c15nc2ccccc2nc14.C3(=O)C5C#N.N14CCOCC1.CO3 |
35081 | CC(=O)c1c(C)n(C)c2ccc(OC(=O)c3ccco3)cc12 | [C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring2][Ring1][Ring1][Ring1][=C] | c17c(C)n(C)c2ccc5cc12.c16ccco1.CC7=O.C46=O.O45 |
35082 | CCOC(=O)c1[nH]c2ccc(F)cc2c1NC(=O)NC(C)C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C] | c19[nH]c2ccc(F)cc2c18.C39=O.C45=O.C7(C)C.CC6.O36.N48.N57 |
35083 | Cc1cc(=O)oc2cc(OCC(=O)NC(C)(C)C)ccc12 | [C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][#C] | Cc1cc(=O)oc2cc5ccc12.C4C3=O.C6(C)(C)C.O45.N36 |
35084 | COC(=O)C1=C(C)NC(=O)NC1c1ccc(C)o1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1] | C2(=O)C1=C(C)NC(=O)NC13.c13ccc(C)o1.CO2 |
35085 | COc1ccccc1Cn1c(C)nc2ccccc21 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][Branch1][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | n14c(C)nc2ccccc21.c13ccccc15.CO3.C45 |
35086 | Cc1[nH]c2ccccc2c1C(=O)CSc1nncn1C | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C] | Cc1[nH]c2ccccc2c14.c15nncn1C.C4(=O)C3.S35 |
35087 | Oc1ccc(-c2nc3c4cnn(-c5ccc(F)cc5)c4ncn3n2)cc1 | [O][C][=C][C][=C][Branch2][Ring1][P][C][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring1][S][N][=Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | c17nc2c3cnn6c3ncn2n1.Oc1ccc7cc1.c16ccc(F)cc1 |
35088 | CC(O)c1cccc(NC(=O)C23CCC(C)(C(O)C2)C3(C)C)c1 | [C][C][Branch1][C][O][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][Branch1][Branch2][C][Branch1][C][O][C][Ring1][Branch2][C][Ring1][=Branch2][Branch1][C][C][C][=C][Ring2][Ring1][Ring2] | C126CCC(C)(C(O)C1)C2(C)C.c17cccc5c1.CC7O.C46=O.N45 |
35090 | Cc1cccc(-n2c(C)c3c(C)nnc(C)c3c2C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][N][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][N][C][=C][Ring2][Ring1][Ring1] | n14c(C)c2c(C)nnc(C)c2c1C.Cc1cccc4c1 |
35093 | CC(=O)c1c(C(C)=O)c(C)n(-c2cccc3cccnc23)c1C | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][#C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=Ring2][Ring1][Ring1][C] | c16cccc2cccnc12.c14c5c(C)n6c1C.CC4=O.C5(C)=O |
35095 | CCN(CC)c1nc(C(N)=O)cc(-c2ccccc2)n1 | [C][C][N][Branch1][Ring1][C][C][C][=N][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][#C] | c15nc6cc7n1.c17ccccc1.N345.C6(N)=O.CC3.C4C |
35096 | Cc1cc(N(CCO)CCO)nc(-n2nc(C)cc2C)n1 | [C][C][=C][C][Branch1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O][=N][C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring2] | Cc1cc5nc6n1.n16nc(C)cc1C.N345.C3CO.C4CO |
35097 | COc1ccc(C(=O)NC(C)(C)c2nc3ccccc3[nH]2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c18nc2ccccc2[nH]1.c15ccc7cc1.C68(C)C.C47=O.CO5.N46 |
35098 | Cc1c(Br)cc(C(=O)NC(C)(C)CO)c(C)c1C | [C][C][=C][Branch1][C][Br][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][C][Branch1][C][C][=C][Ring1][S][C] | Cc1c(Br)cc4c(C)c1C.C3(C)(C)CO.C24=O.N23 |
35099 | Cc1ccc(-n2ncc3c(NCC(C)C)ncnc32)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][C][=C][Branch1][Branch2][N][C][C][Branch1][C][C][C][N][=C][N][=C][Ring1][O][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | n16ncc2c5ncnc21.Cc1ccc6c(C)c1.C4C(C)C.N45 |
35100 | Cc1cccc(-c2nc(C#N)c(NCc3ccco3)o2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=C][=C][Ring2][Ring1][Ring2] | c17nc(C#N)c5o1.Cc1cccc7c1.c16ccco1.N45.C46 |
35101 | Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][P][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][Ring1][=Branch2][C][N][Branch1][C][C][C][Ring1][S][=O] | Cn1c(=O)c2c(nc(S(C)(=O)=O)n2C)n(C)c1=O |
35103 | COc1cc(SC)ccc1C(=O)NCc1ccccn1 | [C][O][C][=C][C][Branch1][Ring1][S][C][=C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13cc7ccc15.c16ccccn1.C25=O.CO3.S7C.N24.C46 |
35105 | CC1CCCN(c2ncnc3c2cnn3-c2ccc(Cl)cc2)C1 | [C][C][C][C][C][N][Branch2][Ring1][=Branch2][C][=N][C][=N][C][=C][Ring1][=Branch1][C][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring2][Ring1][=Branch1] | c14ncnc2c1cnn25.CC1CCCN4C1.c15ccc(Cl)cc1 |
35107 | N#CCC(c1ccccc1)c1ccc2c(c1)OCO2 | [N][#C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c14ccc2c(c1)OCO2.c13ccccc1.N#CCC34 |
35108 | Brc1ccc2[nH]c3c(N4CCCC4)ncnc3c2c1 | [Br][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][C][Ring1][=C][=C][Ring2][Ring1][C] | Brc1ccc2[nH]c3c5ncnc3c2c1.N15CCCC1 |
35109 | CCCC(NC(=O)c1ccco1)c1nc2ccccc2[nH]1 | [C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.CCCC46.c15ccco1.C35=O.N34 |
35110 | N#Cc1nc(-c2ccccc2F)oc1N1CCCCC1 | [N][#C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][C][=Ring1][N][N][C][C][C][C][C][Ring1][=Branch1] | N#Cc1nc4oc13.c14ccccc1F.N13CCCCC1 |
35111 | COC(=O)c1cc(Br)c(=O)n(-c2ccc(F)cc2)c1 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Ring1][#C] | c14cc(Br)c(=O)n5c1.c15ccc(F)cc1.C34=O.CO3 |
35112 | COC(=O)c1[nH]c2ccc(C)cc2c1NC(=O)c1cccs1 | [C][O][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c16[nH]c2ccc(C)cc2c15.c17cccs1.C36=O.C47=O.CO3.N45 |
35113 | Clc1ccc(-n2ncc3c(N4CCCC4)ncnc32)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][#Branch1][N][N][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | n16ncc2c5ncnc21.Clc1ccc6cc1.N15CCCC1 |
35114 | CCOC(=O)CSc1nc(C)c(CC)c(C)n1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][Branch1][Ring1][C][C][C][Branch1][C][C][=N][Ring1][#Branch2] | c16nc(C)c5c(C)n1.C2(=O)C4.CC3.O23.S46.C5C |
35116 | COc1ccc(-n2ncc3c(N4CCCCCC4)ncnc32)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][N][=C][N][=C][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n17ncc2c6ncnc21.c15ccc7cc1.N16CCCCCC1.CO5 |
35117 | CC1CN(c2oc(-c3cccs3)nc2C#N)CC(C)O1 | [C][C][C][N][Branch2][Ring1][Ring1][C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][C][=Ring1][#Branch2][C][#N][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN4CC(C)O1.c14oc5nc1C#N.c15cccs1 |
35119 | Clc1ccc2[nH]c3c(N4CCCC4)ncnc3c2c1 | [Cl][C][=C][C][=C][NH1][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][N][=C][Ring1][O][C][Ring1][=C][=C][Ring2][Ring1][C] | Clc1ccc2[nH]c3c5ncnc3c2c1.N15CCCC1 |
35121 | Clc1ccc(-n2ncc3c(NCc4ccco4)ncnc32)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][=Branch2][N][N][=C][C][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][N][=C][Ring1][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | n18ncc2c6ncnc21.Clc1ccc8cc1.c17ccco1.N56.C57 |
35122 | O=C(Nc1cccc2ccccc12)c1ccc(=O)oc1 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][O][C][=Ring1][#Branch1] | c14cccc2ccccc12.c15ccc(=O)oc1.O=C35.N34 |
35123 | Cc1cc(-n2c(C)c3c(C)nnc(C)c3c2C)ccc1N | [C][C][=C][C][Branch2][Ring1][Branch2][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][N][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][N][C][=C][C][=C][Ring2][Ring1][Ring1][N] | n14c(C)c2c(C)nnc(C)c2c1C.Cc1cc4ccc1N |
35124 | O=C(c1cccc(Cl)c1)N1CCN(C(=O)c2ccccc2F)CC1 | [O][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | c15cccc(Cl)c1.N13CCN4CC1.c16ccccc1F.O=C35.C46=O |
35126 | Cc1ccc(-n2ncc3c2ncn2nc(-c4cccnc4)nc32)cc1C | [C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][#C][Ring1][O][C][=C][Ring2][Ring1][Branch2][C] | n15ncc2c1ncn1nc6nc21.Cc1ccc5cc1C.c16cccnc1 |
35127 | Cc1cccc(NC(=O)C2(C)Cc3ccccc3C(=O)O2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N][=C][Ring2][Ring1][Branch1] | C16(C)Cc2ccccc2C(=O)O1.Cc1cccc5c1.C46=O.N45 |
35128 | Cc1cc(C(=O)NCC2CCCO2)c2cc(F)ccc2n1 | [C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc5c2cc(F)ccc2n1.C16CCCO1.C35=O.N34.C46 |
35129 | COC(=O)C(NC(=O)Nc1ccc(C(C)=O)cc1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][C][Branch1][C][C][C] | C2(=O)C5C(C)C.c16ccc7cc1.C34=O.C7(C)=O.CO2.N35.N46 |
35130 | CN(CCO)c1ncnc2c1sc1nc3c(cc12)COC(C)(C)C3 | [C][N][Branch1][Ring2][C][C][O][C][=N][C][=N][C][=C][Ring1][=Branch1][S][C][=N][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2] | c15ncnc2c1sc1nc3c(cc12)COC(C)(C)C3.CN45.C4CO |
35131 | O=C(Nc1ncc2c(n1)CC(c1ccccc1)CC2=O)c1ccco1 | [O][=C][Branch2][Ring1][=N][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=N][=O][C][=C][C][=C][O][Ring1][Branch1] | c14ncc2c(n1)CC6CC2=O.c16ccccc1.c15ccco1.O=C35.N34 |
35132 | CCOC(=O)C1CCN(c2ncnc3c2[nH]c2cccc(C)c23)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][=C][Ring1][=Branch1][NH1][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | c16ncnc2c1[nH]c1cccc(C)c12.C17CCN6CC1.C47=O.CC5.O45 |
35133 | COC(=O)C(NC(=O)Nc1ccc(OC)c(Cl)c1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][Branch1][C][C][C] | c17ccc5c(Cl)c1.C2(=O)C6C(C)C.C34=O.CO2.N36.N47.O5C |
35134 | CN(C)S(=O)(=O)c1cccc(-c2cn3cc(Cl)ccc3n2)c1 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][C][=C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=N][Ring1][#Branch2][=C][Ring1][S] | S4(=O)(=O)c1cccc5c1.c15cn2cc(Cl)ccc2n1.CN4C |
35135 | COc1ccc(C(=O)Nc2ncc3c(n2)CC(C)(C)CC3=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][=Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | c16ncc2c(n1)CC(C)(C)CC2=O.c15ccc7cc1.C47=O.CO5.N46 |
35136 | CCCc1nc2sc3c(NCC(C)O)ncnc3c2c2c1CCC2 | [C][C][C][C][=N][C][S][C][=C][Branch1][Branch2][N][C][C][Branch1][C][C][O][N][=C][N][=C][Ring1][O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Branch1] | c16nc2sc3c5ncnc3c2c2c1CCC2.C4C(C)O.CCC6.N45 |
35137 | COc1ccccc1-c1nc(C#N)c(NCc2ccco2)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=C] | c17nc(C#N)c5o1.c13ccccc17.c16ccco1.CO3.N45.C46 |
35139 | Cc1cc(C)nc(Nc2nc(-c3ccc(N)cc3)n[nH]2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][NH1][Ring1][N][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc4n1.c16ccc(N)cc1.c15nc6n[nH]1.N45 |
35140 | O=C(CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21)c1ccncc1 | [O][=C][Branch2][Ring1][O][C][C][Branch1][C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Ring1][=N][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=C3CC1(O)C(=O)Nc2cc(Cl)cc(Cl)c21.c13ccncc1 |
35141 | CCc1nnc2c3cnn(-c4ccc(Cl)cc4)c3ncn12 | [C][C][C][=N][N][=C][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][N][N][=C][N][Ring2][Ring1][Ring1][Ring1][S] | c15nnc2c3cnn6c3ncn12.c16ccc(Cl)cc1.CC5 |
35142 | CC1(C)Cc2occc2C(NC(=O)c2ccccc2F)C1 | [C][C][Branch1][C][C][C][C][O][C][=C][C][=Ring1][Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring2] | CC1(C)Cc2occc2C(N3)C1.c14ccccc1F.C34=O |
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