ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
39062 | O=C(Nc1cccc(Cl)c1)C1COc2ccccc2O1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14cccc(Cl)c1.O=C35.N34 |
39063 | O=C(c1ccccc1C(F)(F)F)N1CCOCC1 | [O][=C][Branch1][P][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][C][O][C][C][Ring1][=Branch1] | c13ccccc14.N12CCOCC1.C4(F)(F)F.O=C23 |
39064 | Cc1cccc(N(CC(=O)N2CCCCC2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2] | Cc1cccc6c1.N13CCCCC1.C4C3=O.S5(C)(=O)=O.N456 |
39065 | Cc1ccc(N(CC(=O)N2CCCCC2)S(C)(=O)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2] | Cc1ccc6cc1.N13CCCCC1.C4C3=O.S5(C)(=O)=O.N456 |
39066 | Cc1cccc(N(CC(=O)N2CCOCC2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2] | Cc1cccc6c1.N13CCOCC1.C4C3=O.S5(C)(=O)=O.N456 |
39067 | COc1ccc(N(CC(=O)N2CCCCC2)S(C)(=O)=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.N13CCCCC1.C5C3=O.S6(C)(=O)=O.N567.CO4 |
39068 | Cc1cccc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring1] | Cc1cccc6c1.N13CCCC1.C4C3=O.S5(C)(=O)=O.N456 |
39069 | Cc1cc(C)cc(N(CC(=O)N2CCCC2)S(C)(=O)=O)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Ring2] | Cc1cc6cc(C)c1.N13CCCC1.C4C3=O.S5(C)(=O)=O.N456 |
39070 | CCc1ccccc1N(CC(=O)N1CCCCC1)S(C)(=O)=O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c16ccccc15.N12CCCCC1.C3C2=O.S4(C)(=O)=O.N345.CC6 |
39072 | COc1ccc2oc(=O)c(C(=O)Nc3cccc(F)c3)cc2c1 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2oc(=O)c7cc2c1.c16cccc(F)c1.C47=O.CO5.N46 |
39074 | O=C1c2ccccc2NC2(CCCCC2)N1Cc1ccco1 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][N][Ring1][#C][C][C][=C][C][=C][O][Ring1][Branch1] | O=C1c2ccccc2NC2(CCCCC2)N13.c14ccco1.C34 |
39076 | O=C(Nc1ccc(Cl)cn1)Nc1ccc(Cl)cn1 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c14ccc(Cl)cn1.c15ccc(Cl)cn1.O=C23.N24.N35 |
39077 | COc1cc(NC(=O)c2cccs2)c(OC)cc1NC(C)=O | [C][O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring1][S][N][C][Branch1][C][C][=O] | c15cc7c6cc18.c19cccs1.C39=O.C4(C)=O.CO5.N37.O6C.N48 |
39078 | CCCC(=O)Nc1cc(OC)c(NC(=O)c2ccccc2)cc1OC | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c17cc5c8cc16.c19ccccc1.CCCC3=O.C49=O.N37.O5C.N48.O6C |
39079 | CCOC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c16ccc(S5(=O)=O)cc1.N15CCCCC1.C36=O.CC4.O34 |
39080 | CNC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1 | [C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | c15nnc6c7n1.c16ccccc1.c17ccccc1.C3(=O)C4.CN3.S45 |
39081 | COc1ccc(C(O)CNc2ccc(C)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][C][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring1][P] | c13ccc6cc1.c15ccc(C)cc1.C6(O)C4.CO3.N45 |
39082 | Cc1cc(=O)[nH]c(Nc2ccc(Cl)c(Cl)c2)n1 | [C][C][=C][C][=Branch1][C][=O][NH1][C][Branch1][S][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][=N][Ring1][S] | Cc1cc(=O)[nH]c3n1.c14ccc(Cl)c(Cl)c1.N34 |
39084 | CCOc1ccc2nc3n(c2c1)CC(O)CS3 | [C][C][O][C][=C][C][=C][N][=C][N][Branch1][#Branch1][C][Ring1][Branch1][=C][Ring1][=Branch2][C][C][Branch1][C][O][C][S][Ring1][=Branch2] | c15ccc2nc3n(c2c1)CC(O)CS3.CC4.O45 |
39091 | CCn1nc(C)c(NS(=O)(=O)c2ccc(C)cc2)c1C | [C][C][N][N][=C][Branch1][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][Ring1][P][C] | S3(=O)(=O)c1ccc(C)cc1.n15nc(C)c4c1C.CC5.N34 |
39092 | Cc1ccc(S(=O)(=O)Nc2c(C)nn(C)c2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][C][C][C][=Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc(S3(=O)=O)cc1.c14c(C)nn(C)c1C.N34 |
39093 | COc1ccc2c(c1)-c1nc(NC(=O)c3ccco3)sc1CC2 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][=Ring1][=N][C][C][Ring2][Ring1][C] | c15ccc2c(c1)-c1nc6sc1CC2.c17ccco1.C47=O.CO5.N46 |
39094 | COc1ccc(C(=O)Nc2ccc(NC(=O)c3ccco3)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c16ccc%10cc1.c17ccc8cc1.c19ccco1.C4%10=O.C59=O.CO6.N47.N58 |
39095 | COc1cc2c(cc1NC(=O)c1cccnc1)CCCC2 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][C][Ring1][P] | c14cc2c(cc15)CCCC2.c16cccnc1.C36=O.CO4.N35 |
39096 | COCc1nnc(NC(=O)Cc2ccc(F)cc2)s1 | [C][O][C][C][=N][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][S] | c17ccc(F)cc1.c16nnc5s1.C3(=O)C7.CO4.C46.N35 |
39097 | CCC(=O)Nc1c(C)nn(-c2ccc(C)c(C)c2)c1C | [C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][=C][C] | c14c(C)nn5c1C.c15ccc(C)c(C)c1.CCC3=O.N34 |
39099 | CC(=O)Nc1nc2ccc(OC(C)=O)cc2s1 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][S][Ring1][=N] | c16nc2ccc5cc2s1.CC4=O.C3(C)=O.N46.O35 |
39100 | CC(=O)Nc1nc2ccc(C(=O)NC3CCCCC3)cc2s1 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][C] | c16nc2ccc8cc2s1.C17CCCCC1.CC4=O.C58=O.N46.N57 |
39101 | CCOC(=O)C1=C(C)NC(=O)C(C(N)=O)C12CCCCC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][O][C][C][C][C][C][Ring1][=Branch1] | C3(=O)C1=C(C)NC(=O)C5C12CCCCC2.C5(N)=O.CC4.O34 |
39102 | CC(=O)c1cccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)c1 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | S4(=O)(=O)c1ccc2c(c1)OCCO2.c16cccc5c1.CC6=O.N45 |
39103 | CSc1ccc(C2NC(=O)NC(C)=C2C(=O)OC(C)C)cc1 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | C16NC(=O)NC(C)=C1C3=O.c15ccc6cc1.C4(C)C.CS5.O34 |
39104 | CC(C)N1C(=O)C(O)(CC(=O)c2ccc(Cl)cc2)c2ccccc21 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][P][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CC(C)N1C(=O)C(O)(CC3=O)c2ccccc21.c13ccc(Cl)cc1 |
39105 | O=C1CCCc2oc3ccc(NS(=O)(=O)c4cccs4)cc3c21 | [O][=C][C][C][C][C][O][C][=C][C][=C][Branch1][S][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][C][=Ring2][Ring1][C][Ring2][Ring1][=Branch1] | O=C1CCCc2oc3ccc6cc3c21.S5(=O)(=O)c1cccs1.N56 |
39106 | CN(CC(=O)NCc1cccnc1)S(=O)(=O)c1ccccc1 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S5(=O)(=O)c1ccccc1.c16cccnc1.C3C2=O.CN35.N24.C46 |
39107 | Nc1ccccc1Oc1nnnn1-c1ccccc1 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | Nc1ccccc13.c12nnnn14.c14ccccc1.O23 |
39108 | Cc1cccc(C)c1OCc1nc2c3cnn(C)c3ncn2n1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][C][C][N][=C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][=C][N][Ring1][#Branch2][N][=Ring1][=N] | c16nc2c3cnn(C)c3ncn2n1.Cc1cccc(C)c15.O45.C46 |
39109 | COc1cc(-n2nnnc2SC)c(OC)cc1Cl | [C][O][C][=C][C][Branch1][#Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#C][Cl] | c13cc5c4cc1Cl.n15nnnc16.CO3.S6C.O4C |
39110 | O=C1CC(C(=O)NCC2OCCc3ccccc32)C2(CCCCC2)O1 | [O][=C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Branch2] | O=C1CC6C2(CCCCC2)O1.C5C1OCCc2ccccc21.C46=O.N45 |
39111 | CCOc1ccc(C(=O)NCc2ccco2)cc1OC | [C][C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C][O][C] | c15ccc8cc16.c19ccco1.C38=O.CC4.O45.N37.C79.O6C |
39112 | CC(=O)c1sc(NS(=O)(=O)c2ccccc2)nc1C | [C][C][=Branch1][C][=O][C][S][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][#C][C] | S3(=O)(=O)c1ccccc1.c15sc4nc1C.CC5=O.N34 |
39113 | Cc1sc(NC(=O)c2cccnc2)nc1-c1ccc(F)cc1 | [C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=Ring1][=C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1sc4nc16.c16ccc(F)cc1.c15cccnc1.C35=O.N34 |
39114 | N#Cc1cnn2c(C(F)(F)F)c3c(nc12)CCC3 | [N][#C][C][C][=N][N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=Branch1][#Branch1][=N][C][=Ring1][=N][Ring1][#Branch2][C][C][C][Ring1][#Branch1] | N#Cc1cnn2c4c3c(nc12)CCC3.C4(F)(F)F |
39115 | NC(=O)C1CC(=O)N(c2ccc(OCc3ccccc3Cl)cc2)C1 | [N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][=C][C][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][Ring1][#C][C][Ring2][Ring1][Branch1] | C16CC(=O)N8C1.c18ccc5cc1.c17ccccc1Cl.NC6=O.O45.C47 |
39116 | NC(=O)C1CC(=O)N(c2ccc(OCc3ccc(Cl)cc3)cc2)C1 | [N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring1][#C][C][Ring2][Ring1][Branch1] | C16CC(=O)N8C1.c18ccc5cc1.c17ccc(Cl)cc1.NC6=O.O45.C47 |
39117 | CNC(=O)C1CCN(C(=O)c2ccccc2Cl)CC1 | [C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][#C] | C15CCN4CC1.c16ccccc1Cl.C35=O.C46=O.CN3 |
39118 | Cc1cc(C)n(-c2cccc(C(F)(F)F)c2)c(=O)c1C#N | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][=Ring2][Ring1][C][C][#N] | Cc1cc(C)n4c(=O)c1C#N.c14cccc3c1.C3(F)(F)F |
39119 | Cc1cc(C)n(C(=O)CCNC(=O)c2ccccc2Cl)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=Ring2][Ring1][Ring2] | Cc1cc(C)n(C(=O)CC4)n1.c15ccccc1Cl.C35=O.N34 |
39121 | COc1ccccc1NC(=O)CSc1nnc(C)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][O][Ring1][=Branch1] | c13ccccc15.c16nnc(C)o1.C2(=O)C4.CO3.N25.S46 |
39122 | Cc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)o1 | [C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCO2.Cc1nnc7o1.C5C4=O.S57.N46 |
39123 | CCc1nnc(SCC(=O)Nc2ccc3c(c2)OCO3)o1 | [C][C][C][=N][N][=C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCO2.c17nnc8o1.C5C4=O.CC7.S58.N46 |
39124 | COc1ccc2[nH]c(-c3ccc(NC(C)=O)cc3)nc2c1 | [C][O][C][=C][C][=C][NH1][C][Branch1][P][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][=N][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c15ccc2[nH]c7nc2c1.c17ccc6cc1.C4(C)=O.CO5.N46 |
39126 | NC(=O)c1ccc(N2CCCCC2)c(NC(=O)c2ccccc2)c1 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | c16ccc4c5c1.N14CCCCC1.c17ccccc1.NC6=O.C37=O.N35 |
39127 | Cc1ccc(OCc2nc(C#N)c(NCc3cccnc3)o2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][O][C][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][#C][C][=C][Ring2][Ring1][#Branch1] | c18nc(C#N)c7o1.Cc1ccc5cc1.c19cccnc1.O45.C48.N67.C69 |
39128 | N#Cc1nc(COc2ccccc2)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][=N][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc7oc16.c14ccccc1.c18ccco1.C37.O34.N56.C58 |
39129 | N#Cc1nc(COc2ccc(F)cc2)oc1N1CCC(C(N)=O)CC1 | [N][#C][C][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=Ring1][=C][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | N#Cc1nc7oc15.c14ccc(F)cc1.N15CCC6CC1.C6(N)=O.C37.O34 |
39130 | CCNc1oc(COc2ccccc2OC)nc1C#N | [C][C][N][C][O][C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=Ring1][#C][C][#N] | c17oc8nc1C#N.c14ccccc15.CC6.N67.C38.O34.O5C |
39131 | N#Cc1nc(COc2ccc(F)cc2)oc1N1CCCCC1 | [N][#C][C][N][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=Ring1][=C][N][C][C][C][C][C][Ring1][=Branch1] | N#Cc1nc6oc15.c14ccc(F)cc1.N15CCCCC1.C36.O34 |
39132 | Cn1c(=O)c2c(ncn2Cc2ccc(F)cc2Cl)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c14ccc(F)cc1Cl.C34 |
39133 | O=C(Cn1nnc(-c2ccccc2Cl)n1)N1CCCCC1 | [O][=C][Branch2][Ring1][Ring2][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring1][N][N][C][C][C][C][C][Ring1][=Branch1] | c15ccccc1Cl.n14nnc5n1.N13CCCCC1.O=C3C4 |
39134 | O=C(COc1ccc(-n2cnnn2)cc1)Nc1ccccc1Cl | [O][=C][Branch2][Ring1][Ring2][C][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccc7cc1.c16ccccc1Cl.n17cnnn1.O=C3C4.O45.N36 |
39135 | Cc1ccc(-c2nnn(CC(=O)NC3CCCC3)n2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][=N][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc7cc1.c17nnn6n1.C15CCCC1.C6C4=O.N45 |
39136 | Cn1c(=O)c2c(ncn2Cc2ccc(C#N)cc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c14ccc(C#N)cc1.C34 |
39137 | COc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C#N)cc1 | [C][O][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c13nc2c(c(=O)n(C)c(=O)n2C)n14.c15ccc(C#N)cc1.CO3.C45 |
39138 | N#Cc1ccccc1CN1c2cccc3cccc(c23)S1(=O)=O | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=C][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring1][N][=Branch1][C][=O][=O] | N14c2cccc3cccc(c23)S1(=O)=O.N#Cc1ccccc15.C45 |
39139 | CNC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CC(C)(C)CC2=O | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring2][Ring1][C][=O] | c15cc2c(n6c1=O)CC(C)(C)CC2=O.c16ccc(C)cc1.C45=O.CN4 |
39140 | O=C(N1CCOCC1)N1CCN(c2ccc(Cl)c(Cl)c2)CC1 | [O][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][=C] | c15ccc(Cl)c(Cl)c1.N14CCN5CC1.N13CCOCC1.O=C34 |
39141 | COC(=O)c1ccc(OC(=O)N2CCOCC2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc6cc1.N15CCOCC1.C37=O.C45=O.CO3.O46 |
39142 | COc1ccc2oc(=O)c(C(=O)N3CC(C)OC(C)C3)cc2c1 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2oc(=O)c6cc2c1.N14CC(C)OC(C)C1.C46=O.CO5 |
39144 | Cc1ccc(S(=O)(=O)NCc2ccncc2)c(C)c1C | [C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C][C] | Cc1ccc(S4(=O)=O)c(C)c1C.c15ccncc1.N34.C35 |
39145 | Cc1nnc(NC(=O)CCC2CCCCC2)s1 | [C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][S] | Cc1nnc4s1.C15CCCCC1.C3(=O)CC5.N34 |
39146 | CCC(CC)C(=O)Nc1nc2ccc(S(C)(=O)=O)cc2s1 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N] | c14nc2ccc(S(C)(=O)=O)cc2s1.CCC(CC)C3=O.N34 |
39147 | CCC(CC)C(=O)Nc1nnc(C(C)(C)C)s1 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] | CCC(CC)C2=O.c13nnc4s1.C4(C)(C)C.N23 |
39150 | O=C(Nc1ccncc1)c1sc2ccccc2c1Cl | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl] | c15sc2ccccc2c1Cl.c14ccncc1.O=C35.N34 |
39151 | Cc1cc(NC(=O)c2sc3ccccc3c2Cl)no1 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Cl][=N][O][Ring2][Ring1][C] | c16sc2ccccc2c1Cl.Cc1cc5no1.C46=O.N45 |
39152 | COc1ccc(CC(=O)Nc2nc3c(s2)C(=O)CC(C)(C)C3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c16nc2c(s1)C(=O)CC(C)(C)C2.c15ccc7cc1.C7C4=O.CO5.N46 |
39153 | CCOC(=O)CSc1nc(-c2ccc(Cl)cc2)c[nH]1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][NH1][Ring1][N] | c17ccc(Cl)cc1.c16nc7c[nH]1.C3(=O)C5.CC4.O34.S56 |
39154 | Cc1nnc(SCC(=O)N2CCOCC2)n1-c1ccccc1 | [C][C][=N][N][=C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nnc6n15.N13CCOCC1.c15ccccc1.C4C3=O.S46 |
39155 | Cc1nnc(SCC(=O)NCc2ccco2)n1-c1ccc(F)cc1 | [C][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][N][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1nnc8n17.c17ccc(F)cc1.c16ccco1.C5C3=O.S58.N34.C46 |
39157 | O=C(Nc1nnc(-c2ccc(F)cc2)s1)c1ccco1 | [O][=C][Branch2][Ring1][=Branch1][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] | c16ccc(F)cc1.c14nnc6s1.c15ccco1.O=C35.N34 |
39158 | CC(C)C(=O)Nc1nnc(-c2ccc(F)cc2)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][N] | c15ccc(F)cc1.c14nnc5s1.CC(C)C3=O.N34 |
39159 | Cc1cccc(C(=O)Nc2nnc(-c3cccnc3)s2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][=C][Ring2][Ring1][Ring2] | Cc1cccc6c1.c15nnc7s1.c17cccnc1.C46=O.N45 |
39160 | COc1ccc(C(=O)Nc2nnc(-c3cccnc3)s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15ccc7cc1.c16nnc8s1.c18cccnc1.C47=O.CO5.N46 |
39161 | Cc1ccccc1-c1nnc(NC(=O)c2ccco2)s1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][Ring1][=N] | Cc1ccccc16.c16nnc4s1.c15ccco1.C35=O.N34 |
39162 | CCCC(=O)Nc1nnc(-c2ccccc2F)s1 | [C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][S][Ring1][N] | c15ccccc1F.c14nnc5s1.CCCC3=O.N34 |
39163 | CC(=O)Nc1nnc(-c2ccccc2Cl)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][S][Ring1][N] | c15ccccc1Cl.c14nnc5s1.CC3=O.N34 |
39164 | CC(C)C(=O)Nc1nnc(C2CCCCC2)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c14nnc5s1.C15CCCCC1.CC(C)C3=O.N34 |
39165 | O=C(Nc1nnc(C2CCCCC2)s1)C1CC1 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O][C][C][C][Ring1][Ring1] | c14nnc6s1.C16CCCCC1.O=C35.C15CC1.N34 |
39166 | CCC(C)C(=O)Nc1nnc(Cc2ccccc2)s1 | [C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][N] | CCC(C)C3=O.c14nnc5s1.c16ccccc1.N34.C56 |
39169 | CC(C)C(=O)Nc1nnc(-c2cccs2)s1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][S][Ring1][#Branch2] | c14nnc5s1.CC(C)C3=O.c15cccs1.N34 |
39172 | Cc1cccc(NC(=O)CSc2nnnn2C2CCCCC2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cccc5c1.c17nnnn16.C16CCCCC1.C3(=O)C4.N35.S47 |
39173 | Cn1nnnc1SCC(=O)NCCc1ccccc1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1nnnc16.c15ccccc1.C4C2=O.C3C5.S46.N23 |
39174 | CCOc1ccccc1NC(=O)CSc1nnnn1C | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C] | c14ccccc16.c17nnnn1C.C2(=O)C5.CC3.O34.N26.S57 |
39175 | COc1ccc(NC(=O)CSc2nnnn2C)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14ccc7c5c1.c18nnnn1C.C3(=O)C6.CO4.N37.S68.O5C |
39176 | COc1cc(NC(=O)CSc2nnnn2C)cc(OC)c1 | [C][O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c14cc5cc7c1.c18nnnn1C.C3(=O)C6.CO4.N37.S68.O5C |
39177 | Cn1nnnc1SCC(=O)N1CCN(C(=O)c2ccco2)CC1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.Cn1nnnc17.c16ccco1.C5C3=O.C46=O.S57 |
39178 | Cn1nnnc1SCC(=O)NCc1cccs1 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | Cn1nnnc16.c15cccs1.C4C2=O.S46.N23.C35 |
39179 | Cc1ccc(NC2=NCC(=O)N2c2ccccc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=N][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | N3C1=NCC(=O)N14.Cc1ccc3cc1.c14ccccc1 |
39180 | Cc1ccc(C(C)C)c(OCC(=O)N2CCOCC2)c1 | [C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][#C][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | Cc1ccc6c5c1.N13CCOCC1.C4C3=O.C6(C)C.O45 |
39181 | CC(=O)Nc1nc2ccc(S(=O)(=O)NC(C)=O)cc2s1 | [C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][C][C][=O][C][=C][Ring1][=N][S][Ring1][S] | c16nc2ccc(S5(=O)=O)cc2s1.CC3=O.C4(C)=O.N36.N45 |
39182 | CC(C)(O)c1nnn(-c2ccccc2)c1C(F)(F)F | [C][C][Branch1][C][C][Branch1][C][O][C][N][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c13nnn5c14.c15ccccc1.CC3(C)O.C4(F)(F)F |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.