ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
48106 | CCC(CO)NC(=O)c1nc(-c2ccccc2)oc1C(F)(F)F | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=Ring1][O][C][Branch1][C][F][Branch1][C][F][F] | c15nc7oc16.c17ccccc1.CCC4CO.C6(F)(F)F.C35=O.N34 |
48107 | COC(=O)c1ccccc1Nc1nc(C)cc(C)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c13nc(C)cc(C)n1.c15ccccc14.C25=O.CO2.N34 |
48108 | COC(=O)c1cccc(Nc2nc(C)cc(C)n2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring1][#C] | c14nc(C)cc(C)n1.c16cccc5c1.C36=O.CO3.N45 |
48109 | COC(=O)c1ccccc1N(C)c1nc(C)cc(C)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c13nc(C)cc(C)n1.c15ccccc14.C25=O.N34C.CO2 |
48110 | COC(=O)c1cccc(N(C)c2nc(C)cc(C)n2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][=C][Ring1][S] | c14nc(C)cc(C)n1.c16cccc5c1.C36=O.N45C.CO3 |
48111 | CCOC(=O)C(Oc1nc(C)cc(C)n1)c1ccc2c(c1)CCO2 | [C][C][O][C][=Branch1][C][=O][C][Branch1][S][O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c17ccc2c(c1)CCO2.c16nc(C)cc(C)n1.C3(=O)C57.CC4.O34.O56 |
48112 | CCOC(=O)C(Oc1ncc(Cl)cn1)c1ccc2c(c1)CCO2 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=N][O][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1] | c17ccc2c(c1)CCO2.c16ncc(Cl)cn1.C3(=O)C57.CC4.O34.O56 |
48113 | COC(=O)CNC(=O)c1nc(C)oc1C(F)(F)F | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c15nc(C)oc16.C2(=O)C4.C6(F)(F)F.C35=O.CO2.N34 |
48116 | COc1ccc(-c2csc(C(=O)N3CCOCC3)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][S][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c15ccc7cc1.c17csc6c1.N14CCOCC1.C46=O.CO5 |
48117 | CC(=O)OCC(=O)c1ccc(S(C)(=O)=O)cc1 | [C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(C)(=O)=O)cc1.C3C4=O.CC2=O.O23 |
48118 | CS(=O)(=O)c1ccc(C(=O)COC(=O)c2ccccc2)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | CS(=O)(=O)c1ccc5cc1.c16ccccc1.C5(=O)C4.C36=O.O34 |
48119 | COC(=O)C(C)(C)NC(=O)c1cc(OC)nc(OC)n1 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c17cc4nc5n1.C2(=O)C6(C)C.C37=O.CO2.N36.O4C.O5C |
48120 | COc1cc(C(=O)N2CCCC2C(=O)OC(C)(C)C)nc(OC)n1 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][=Branch1] | c16cc9nc7n1.N14CCCC18.C5(C)(C)C.C49=O.C38=O.CO6.O35.O7C |
48121 | COC(=O)c1ccc(Sc2nc(C)cc(C)n2)nc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][N][=C][Ring1][#C] | c16nc(C)cc(C)n1.c14ccc5nc1.C34=O.CO3.S56 |
48122 | COC(=O)c1cnc(Oc2cccc3cccnc23)cc1C(F)(F)F | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring1][P][C][Branch1][C][F][Branch1][C][F][F] | c16cccc2cccnc12.c17cnc5cc18.C8(F)(F)F.C47=O.CO4.O56 |
48123 | CCOC(=O)c1cc2cccc(NC(=O)C(C)(C)C)c2[nH]1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][NH1][Ring1][S] | c17cc2cccc6c2[nH]1.C4(=O)C(C)(C)C.C37=O.CC5.O35.N46 |
48124 | CCC(CO)NC(=O)c1cc2cc(S(C)(=O)=O)ccc2[nH]1 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][NH1][Ring1][=N] | c15cc2cc(S(C)(=O)=O)ccc2[nH]1.CCC4CO.C35=O.N34 |
48125 | Nc1ccccc1SCC(=O)N1CCc2cc(F)ccc21 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N13CCc2cc(F)ccc21.Nc1ccccc15.C4C3=O.S45 |
48126 | Cc1cc(C)nc(SCC(=O)N2CCc3cc(F)ccc32)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][#Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][#Branch2][=N][Ring2][Ring1][Branch1] | N14CCc2cc(F)ccc21.Cc1cc(C)nc6n1.C5C4=O.S56 |
48128 | CCNC(=O)N1CCc2cccc(S(=O)(=O)N(C)C)c21 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][Ring1][#C] | N14CCc2cccc(S6(=O)=O)c21.C34=O.N6(C)C.CC5.N35 |
48129 | CC(=O)N1CCc2cccc(S(=O)(=O)N(C)C)c21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][N][Ring1][#C] | N13CCc2cccc(S4(=O)=O)c21.CC3=O.N4(C)C |
48130 | CC(C)(C)OC(=O)C1CCCN1C(=O)c1ccc2cc[nH]c2c1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c17ccc2cc[nH]c2c1.C16CCCN14.CC5(C)C.C36=O.C47=O.O35 |
48131 | CS(=O)(=O)c1cnc(N)nc1-c1ccc(C(F)(F)F)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | CS(=O)(=O)c1cnc(N)nc13.c13ccc2cc1.C2(F)(F)F |
48132 | CC(=O)N1CCc2cccc(NC(=O)Nc3ccc(F)cc3F)c21 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C][Ring2][Ring1][Branch1] | N14CCc2cccc7c21.c18ccc(F)cc1F.CC4=O.C56=O.N57.N68 |
48133 | CSc1ncc(-c2cnc3ccccc3n2)c(-c2ccncc2)n1 | [C][S][C][=N][C][=C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c15cnc2ccccc2n1.c14ncc5c6n1.c16ccncc1.CS4 |
48134 | Nc1ncc(-c2cnc3ccccc3n2)c(-c2ccncc2)n1 | [N][C][=N][C][=C][Branch1][#C][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][=Branch1] | c14cnc2ccccc2n1.Nc1ncc4c5n1.c15ccncc1 |
48135 | Nc1ncc(-c2ccncn2)c(-c2ccc(C(F)(F)F)cc2)n1 | [N][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][=N][Ring2][Ring1][=Branch1] | Nc1ncc4c5n1.c15ccc3cc1.c14ccncn1.C3(F)(F)F |
48136 | CS(=O)(=O)c1cnc(-c2ccccn2)nc1-c1cccc(F)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | CS(=O)(=O)c1cnc3nc14.c14cccc(F)c1.c13ccccn1 |
48137 | CSc1ncc(S(C)(=O)=O)c(-c2cccc(F)c2)n1 | [C][S][C][=N][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][Ring1][P] | c13ncc(S(C)(=O)=O)c4n1.c14cccc(F)c1.CS3 |
48138 | CCNC(=O)n1cc(-c2ccncn2)c(-c2ccncc2)n1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring1][P] | C3(=O)n1cc5c6n1.c15ccncn1.c16ccncc1.CC4.N34 |
48139 | CC(C)(C)C(=O)n1cc(-c2ccncn2)c(-c2cccnc2)n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][P] | CC(C)(C)C(=O)n1cc3c4n1.c13ccncn1.c14cccnc1 |
48140 | CCNC(=O)n1cc(-c2ccncn2)c(-c2cccnc2)n1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][P] | C3(=O)n1cc5c6n1.c15ccncn1.c16cccnc1.CC4.N34 |
48142 | CCNC(=O)n1cc(-c2ccncn2)c(-c2ccccc2Cl)n1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][C] | C3(=O)n1cc5c6n1.c16ccccc1Cl.c15ccncn1.CC4.N34 |
48143 | COc1ccccc1CNC(=O)CC(C)(C)n1cccc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1] | c13ccccc16.C2(=O)CC5(C)C.n15cccc1.CO3.C46.N24 |
48144 | CC(C)(CC(=O)NCc1cccc(C(F)(F)F)c1)n1cccc1 | [C][C][Branch1][C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][C][=C][C][=C][Ring1][Branch1] | CC4(C)CC2=O.c15cccc6c1.n14cccc1.C6(F)(F)F.N23.C35 |
48145 | Cc1cc(C)nc(N(C)C(=O)CC(C)(C)n2cccc2)n1 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc(C)nc4n1.C3(=O)CC5(C)C.n15cccc1.N34C |
48146 | O=C(NCCC(=O)c1ccc(F)cc1)Nc1ccncc1 | [O][=C][Branch2][Ring1][Ring1][N][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc(F)cc1.c15ccncc1.C4CC6=O.O=C23.N24.N35 |
48147 | C[S+]([O-])c1cnc(N)nc1-c1ccc(C(F)(F)F)cc1 | [C][S+1][Branch1][C][O-1][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2] | C[S+]([O-])c1cnc(N)nc13.c13ccc2cc1.C2(F)(F)F |
48148 | CC(=O)N(Cc1ccccc1)C1CC(C)(C)n2cccc21 | [C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][C][C][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][Ring1][#Branch2] | N34C1CC(C)(C)n2cccc21.c15ccccc1.CC3=O.C45 |
48149 | CC(C)(C)C(=O)n1cc(-c2ccncn2)c(-c2ccccc2)n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][P] | CC(C)(C)C(=O)n1cc3c4n1.c13ccncn1.c14ccccc1 |
48151 | Cc1ccc(S(=O)(=O)c2cnc(C)nc2-c2ccncc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)c2cnc(C)nc23)cc1.c13ccncc1 |
48152 | Cc1ccc(S(=O)(=O)c2cnc(N)nc2-c2ccncc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)c2cnc(N)nc23)cc1.c13ccncc1 |
48153 | Cc1ccc(S(=O)(=O)c2cnc(C)nc2-c2cccnc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)c2cnc(C)nc23)cc1.c13cccnc1 |
48154 | Cc1ccc(S(=O)(=O)c2cnc(N)nc2-c2cccnc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S(=O)(=O)c2cnc(N)nc23)cc1.c13cccnc1 |
48155 | O=S(=O)(CC(O)c1ccncc1)c1ccc(-n2cccc2)cc1 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][Branch1][C][O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][=C][Ring1][O] | O=S(=O)(CC3O)c1ccc4cc1.c13ccncc1.n14cccc1 |
48156 | CS(=O)(=O)c1cnc(-c2ccncc2)nc1-c1ccc(Cl)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | CS(=O)(=O)c1cnc3nc14.c14ccc(Cl)cc1.c13ccncc1 |
48157 | CS(=O)(=O)c1cnc(-c2ccncc2)nc1-c1cccc(F)c1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | CS(=O)(=O)c1cnc3nc14.c14cccc(F)c1.c13ccncc1 |
48158 | Clc1ccccc1-c1nc(-c2ccncc2)ncc1-c1ccncn1 | [Cl][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=C][C][=N][C][=N][Ring1][=Branch1] | c13nc4ncc15.Clc1ccccc13.c14ccncc1.c15ccncn1 |
48159 | Nc1ncc(-c2nc3ccccc3o2)c(-c2ccncc2)n1 | [N][C][=N][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c14nc2ccccc2o1.Nc1ncc4c5n1.c15ccncc1 |
48160 | Cc1ncc(-c2nc3ccccc3o2)c(-c2ccncc2)n1 | [C][C][=N][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | c14nc2ccccc2o1.Cc1ncc4c5n1.c15ccncc1 |
48162 | CCNC(=O)n1cc(-c2nc3ccccc3o2)c(-c2ccncc2)n1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | C4(=O)n1cc6c7n1.c16nc2ccccc2o1.c17ccncc1.CC5.N45 |
48163 | O=C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CCN1 | [O][=C][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][Ring2][Ring1][=Branch1] | O=C1CCN3CCN1.c14ccccc1.c15ccccc1.C3(=O)C45 |
48164 | c1cncc(-c2ncc(-c3ccncn3)c(-c3cccnc3)n2)c1 | [C][=C][N][=C][C][Branch2][Ring1][=C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=N][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | c14ncc5c6n1.c1cncc4c1.c15ccncn1.c16cccnc1 |
48165 | COC(=O)c1ccc(Sc2nc3nc(C)cc(C)n3n2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][S][C][N][=C][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][Branch2][N][=Ring1][O][C][=C][Ring2][Ring1][C] | c16nc2nc(C)cc(C)n2n1.c15ccc7cc1.C45=O.CO4.S67 |
48166 | COC(=O)c1ccccc1Oc1ncc(Cl)cn1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c15ccccc14.c13ncc(Cl)cn1.C25=O.CO2.O34 |
48167 | COC(=O)c1cccc(Oc2ncc(Cl)cn2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][O][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][=C] | c16cccc5c1.c14ncc(Cl)cn1.C36=O.CO3.O45 |
48168 | CC(C)(C)NC(=O)c1cccc(Oc2ncc(Cl)cn2)c1 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][O][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][=C] | c17cccc5c1.c14ncc(Cl)cn1.CC6(C)C.C37=O.N36.O45 |
48169 | COC(=O)c1ccc(Oc2ncc(Cl)cn2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][=C] | c16ccc5cc1.c14ncc(Cl)cn1.C36=O.CO3.O45 |
48170 | COC(=O)c1cccc(Sc2ncc(Cl)cn2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][S][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][=C][Ring1][=C] | c14cccc6c1.c15ncc(Cl)cn1.C34=O.CO3.S56 |
48171 | COC(=O)c1ccc(Sc2ncc(Cl)cn2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][C][=N][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring1][=C] | c14ccc6cc1.c15ncc(Cl)cn1.C34=O.CO3.S56 |
48172 | COC(=O)c1ccccc1Oc1nc(OC)c(Cl)c(OC)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=N][Ring1][O] | c13nc4c(Cl)c5n1.c17ccccc16.C27=O.CO2.O36.O4C.O5C |
48173 | COC(=O)c1ccccc1Oc1nc(OC)c(F)c(OC)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][Ring1][O][C][=C][Branch1][C][F][C][Branch1][Ring1][O][C][=N][Ring1][O] | c13nc4c(F)c5n1.c17ccccc16.C27=O.CO2.O36.O4C.O5C |
48174 | COC(=O)c1ccccc1Oc1nc(C)c(C)c(OC)n1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c13nc4c(C)c(C)n1.c16ccccc15.C26=O.CO2.O35.O4C |
48175 | COC(=O)c1cccc(Oc2nc(C)cc(OC)n2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][O][C][=N][C][Branch1][C][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][=Branch2][=C][Ring1][S] | c14nc5cc(C)n1.c17cccc6c1.C37=O.CO3.O46.O5C |
48176 | COc1cc(C)nc(Oc2cccc(C(=O)NC(C)(C)C)c2)n1 | [C][O][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][=N][Ring2][Ring1][Branch1] | c14cc(C)nc5n1.c16cccc8c1.C7(C)(C)C.C38=O.CO4.O56.N37 |
48177 | CCC(NC(=O)c1cc(OC)nc(OC)n1)C(=O)OC | [C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][=Branch1][C][=O][O][C] | c17cc4nc5n1.CCC6C2=O.C37=O.N36.O4C.O5C.O2C |
48178 | COC(=O)C(NC(=O)c1cc(OC)nc(OC)n1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][Branch1][C][C][C] | c17cc4nc5n1.C2(=O)C6C(C)C.C37=O.CO2.N36.O4C.O5C |
48182 | COc1cc(OC)nc(Sc2ccccc2CO)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][N][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][=N][Ring1][P] | c13cc4nc6n1.c17ccccc15.CO3.O4C.S67.C5O |
48183 | COC(=O)C(Oc1nc(OC)cc(OC)n1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][O][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][C][Branch1][C][C][C] | c14nc5cc6n1.C2(=O)C3C(C)C.CO2.O34.O5C.O6C |
48184 | COc1cc(OC)nc(Oc2cccc3cccnc23)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | c17cccc2cccnc12.c14cc5nc6n1.CO4.O5C.O67 |
48185 | COc1cc(OC)nc(Oc2ccccc2C(C)=O)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][=N][Ring2][Ring1][C] | c13cc4nc5n1.c16ccccc17.C7(C)=O.CO3.O4C.O56 |
48186 | CCC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c12nc3cc4n1.c16ccccc15.CCC6=O.O25.O3C.O4C |
48187 | COc1cc(OC)nc(Oc2ccccc2C(=O)NCC(C)O)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][=N][Ring2][Ring1][=Branch1] | c14cc5nc6n1.c17ccccc19.C8C(C)O.C39=O.CO4.O5C.O67.N38 |
48188 | COc1cc(OC)nc(Oc2ccccc2C(=O)NC(C)(C)CO)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][O][=N][Ring2][Ring1][#Branch1] | c14cc5nc6n1.c17ccccc19.C8(C)(C)CO.C39=O.CO4.O5C.O67.N38 |
48189 | COc1cc(OC)nc(Oc2ccccc2C(=O)NCC(N)=O)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=O][=N][Ring2][Ring1][=Branch1] | c14cc5nc6n1.c17ccccc19.C8C(N)=O.C39=O.CO4.O5C.O67.N38 |
48190 | CNC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2] | c13nc4cc5n1.c17ccccc16.C27=O.CN2.O36.O4C.O5C |
48192 | COc1cc(OC)nc(Oc2ccccc2C(=O)NC2CC2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][Ring2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Branch1] | c14cc5nc6n1.c17ccccc19.C39=O.C18CC1.CO4.O5C.O67.N38 |
48193 | COC(=O)c1cccc(Oc2nc(OC)cc(OC)n2)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][O][C][=N][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=N][Ring1][#Branch2][=C][Ring1][P] | c14nc5cc6n1.c18cccc7c1.C38=O.CO3.O47.O5C.O6C |
48194 | COc1cc(OC)nc(Oc2cccc(C(=O)NC(C)(C)C)c2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][=Branch2][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | c14cc5nc6n1.c17cccc9c1.C8(C)(C)C.C39=O.CO4.O5C.O67.N38 |
48195 | COc1cc(OC)nc(Oc2ccc(-n3cncn3)cc2)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][Ring1][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][=N][Ring2][Ring1][Ring2] | c14cc5nc6n1.c17ccc8cc1.n18cncn1.CO4.O5C.O67 |
48196 | COc1cc(OC)nc(Oc2cccnc2C(N)=O)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch1][#C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][N][=O][=N][Ring2][Ring1][C] | c13cc4nc5n1.c16cccnc17.C7(N)=O.CO3.O4C.O56 |
48197 | COc1cc(OC)nc(Oc2cccnc2C(=O)NC(C)(C)C)n1 | [C][O][C][=C][C][Branch1][Ring1][O][C][=N][C][Branch2][Ring1][#Branch1][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | c14cc5nc6n1.c17cccnc19.C8(C)(C)C.C39=O.CO4.O5C.O67.N38 |
48198 | CCNC(=O)n1ccc(-c2c(C)nc3cc(C)ccn23)n1 | [C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][Ring2][C][=C][Branch1][C][C][N][=C][C][=C][Branch1][C][C][C][=C][N][Ring1][O][Ring1][#Branch1][=N][Ring1][S] | c16c(C)nc2cc(C)ccn12.C4(=O)n1ccc6n1.CC5.N45 |
48199 | Fc1ccc(-c2cnc(NCc3ccco3)nc2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | Fc1ccc7cc1.c17cnc5nc1.c16ccco1.N45.C46 |
48200 | c1ccc(-c2cnc(NCc3ccco3)nc2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring2][C][=C][N][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][N][=C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c17cnc5nc1.c1ccc7cc1.c16ccco1.N45.C46 |
48201 | CCOC(=O)N1CCN(c2ncc(-c3ccc(F)cc3)cn2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch1][C][=N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring1][=N][C][C][Ring2][Ring1][Ring1] | N15CCN7CC1.c17ncc8cn1.c18ccc(F)cc1.C45=O.CC6.O46 |
48202 | CCOC(=O)N1CCN(c2ncc(-c3ccccc3)cn2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring1][N][C][C][Ring2][Ring1][C] | N15CCN7CC1.c17ncc8cn1.c18ccccc1.C45=O.CC6.O46 |
48204 | Cc1ccc(-c2cncc(-c3cc(N4CCOCC4)nc(C)n3)c2)cc1 | [C][C][=C][C][=C][Branch2][Ring2][C][C][=C][N][=C][C][Branch2][Ring1][=Branch1][C][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][C][C][=N][Ring1][=N][=C][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | c16cc5nc(C)n1.Cc1ccc7cc1.c17cncc6c1.N15CCOCC1 |
48205 | Cc1nc(-c2cncc(-c3cccs3)c2)cc(N2CCOCC2)n1 | [C][C][=N][C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][#Branch1] | Cc1nc4cc5n1.c15cncc6c1.N14CCOCC1.c16cccs1 |
48206 | Cc1nc(-c2cncc(-c3ccccc3)c2)cc(N2CCOCC2)n1 | [C][C][=N][C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1nc4cc5n1.c15cncc6c1.c16ccccc1.N14CCOCC1 |
48207 | Cc1nc(-c2cncc(-c3ccccc3)c2)cc(N2CCC(O)CC2)n1 | [C][C][=N][C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=C][C][Branch1][N][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch2] | Cc1nc4cc5n1.c15cncc6c1.N14CCC(O)CC1.c16ccccc1 |
48209 | Cc1nc(NCc2ccco2)cc(-c2cncc(-c3ccccc3)c2)n1 | [C][C][=N][C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=N][Ring2][Ring1][=Branch2] | Cc1nc5cc7n1.c17cncc8c1.c18ccccc1.c16ccco1.N45.C46 |
48210 | Cc1nc(Nc2ncccn2)cc(-c2cncc(-c3ccccc3)c2)n1 | [C][C][=N][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=N][Ring2][Ring1][=Branch2] | Cc1nc4cc6n1.c16cncc7c1.c15ncccn1.c17ccccc1.N45 |
48211 | COc1ccc(-c2cncc(-c3cc(NC4CC4)nc(C)n3)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][=C][N][=C][C][Branch2][Ring1][Ring2][C][=C][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=N][C][Branch1][C][C][=N][Ring1][O][=C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c18cc6nc(C)n1.c15ccc9cc1.c19cncc8c1.C17CC1.CO5.N67 |
48212 | Cc1nc(NC2CC2)cc(-c2cncc(-c3cccs3)c2)n1 | [C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][C][C][=C][N][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][O][=N][Ring2][Ring1][Branch1] | Cc1nc4cc6n1.c16cncc7c1.c17cccs1.C15CC1.N45 |
48213 | Cc1nc(NC2CC2)cc(-c2cncc(-c3ccccc3)c2)n1 | [C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][Ring1][C][=C][N][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][N][=N][Ring2][Ring1][=Branch1] | Cc1nc4cc6n1.c16cncc7c1.c17ccccc1.C15CC1.N45 |
48214 | Cc1nc(NC2CC2)cc(-c2cncc(-c3ccc(F)cc3)c2)n1 | [C][C][=N][C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][=C][C][Branch2][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N][=N][Ring2][Ring1][#Branch1] | Cc1nc4cc6n1.c16cncc7c1.c17ccc(F)cc1.C15CC1.N45 |
48215 | Cc1nnc(-c2cncc(-c3ccc(F)cc3)c2)o1 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][C][=C][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring1][=N][O][Ring2][Ring1][C] | c14cncc5c1.c15ccc(F)cc1.Cc1nnc4o1 |
48216 | Clc1cncc(Oc2ncc(Br)cn2)c1 | [Cl][C][=C][N][=C][C][Branch1][=N][O][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][=C][Ring1][=C] | Clc1cncc4c1.c13ncc(Br)cn1.O34 |
48217 | Cc1ccc2cccc(Oc3ncc(Br)cn3)c2n1 | [C][C][=C][C][=C][C][=C][C][=C][Branch1][=N][O][C][=N][C][=C][Branch1][C][Br][C][=N][Ring1][#Branch1][C][Ring1][=C][=N][Ring2][Ring1][C] | Cc1ccc2cccc5c2n1.c14ncc(Br)cn1.O45 |
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