ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
41125 | CCOC(=O)c1cc(NC(=O)c2ccco2)ccc1O | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][O] | c18cc6ccc1O.c17ccco1.C38=O.C47=O.CC5.O35.N46 |
41126 | COC(=O)c1ccc(OC(=O)c2ccco2)c(OC)c1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Ring1][O][C][=C][Ring1][S] | c18ccc5c6c1.c17ccco1.C38=O.C47=O.CO3.O45.O6C |
41127 | COC(=O)c1cc(NC(=O)c2ccco2)ccc1O | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][O] | c17cc5ccc1O.c16ccco1.C37=O.C46=O.CO3.N45 |
41128 | Cc1cccc(NC(=O)c2ccc(NC(=O)c3ccco3)cc2)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C][=C][Ring2][Ring1][#Branch1] | Cc1cccc6c1.c19ccc7cc1.c18ccco1.C49=O.C58=O.N46.N57 |
41129 | COc1ccc(NC(=O)c2cccc(NC(=O)c3ccco3)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c16ccc7cc1.c1%10cccc8c1.c19ccco1.C4%10=O.C59=O.CO6.N47.N58 |
41130 | CC(C)CNC(=O)c1ccc(Cl)c(NC(=O)c2ccco2)c1 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][#C] | c18ccc(Cl)c6c1.c17ccco1.CC(C)C5.C38=O.C47=O.N35.N46 |
41131 | COC(=O)c1cc(NC(=O)c2ccc(OC)cc2)ccc1O | [C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][Ring1][P][O] | c17cc6ccc1O.c18ccc5cc1.C37=O.C48=O.CO3.N46.O5C |
41132 | CCOc1ccc(C(=O)Nc2ccc(O)c(C(=O)OC)c2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c17ccc(O)c9c1.c16ccc8cc1.C48=O.C39=O.CC5.O56.N47.O3C |
41133 | CCOc1ccccc1NC(=O)c1cccc(NS(C)(=O)=O)c1 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | c14ccccc16.c18cccc7c1.S5(C)(=O)=O.C28=O.CC3.O34.N26.N57 |
41134 | Cc1nc2sc(-c3ccccc3)cc2c(=O)n1-n1cccc1 | [C][C][=N][C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Ring1][O][C][=Branch1][C][=O][N][Ring1][S][N][C][=C][C][=C][Ring1][Branch1] | Cc1nc2sc4cc2c(=O)n1-n1cccc1.c14ccccc1 |
41135 | Cc1nnc2c3cc(-c4ccccc4)sc3ncn12 | [C][C][=N][N][=C][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][N][=C][N][Ring2][Ring1][C][Ring1][#C] | Cc1nnc2c3cc5sc3ncn12.c15ccccc1 |
41136 | CC1=C(C(=O)OCc2ccccc2)C(c2cccnc2)NC(=O)N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1=C(C3=O)C6NC(=O)N1.c15ccccc1.c16cccnc1.O34.C45 |
41137 | O=S(=O)(c1ccc(F)cc1)N1CCCc2cccc(O)c21 | [O][=S][=Branch1][C][=O][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring1][O] | N13CCCc2cccc(O)c21.O=S3(=O)c1ccc(F)cc1 |
41138 | CCOc1ccc(-n2c(SC)nnc2-c2cc(C)on2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][Branch1][Ring1][S][C][=N][N][=C][Ring1][#Branch1][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c14ccc5cc1.n15c6nnc17.c17cc(C)on1.CC3.O34.S6C |
41139 | CC(=O)c1c(-c2ccccc2)nnn1-c1ccccc1 | [C][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13c5nnn14.c15ccccc1.c14ccccc1.CC3=O |
41140 | CS(=O)(=O)N(CC(=O)Nc1ccccc1F)Cc1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1F.c17ccccc1.CS5(=O)=O.C3C2=O.N345.N26.C47 |
41141 | COC(=O)c1c(SC)sc2c1c(C)nn2-c1ccccc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][S][C][S][C][=C][Ring1][#Branch1][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14c6sc2c1c(C)nn25.c15ccccc1.C34=O.CO3.S6C |
41142 | CCCN1C(=O)C2(OCCO2)c2cc(Cl)ccc21 | [C][C][C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][O][C][C][O][Ring1][Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring1][#C] | CCCN1C(=O)C2(OCCO2)c2cc(Cl)ccc21 |
41143 | Cc1ccc(-c2nn(C)c(=O)c3ccccc23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c14nn(C)c(=O)c2ccccc12.Cc1ccc4cc1 |
41145 | Cc1nc(C(=O)Nc2ccc(F)cc2)c(C(=O)NC(C)C)nc1C | [C][C][=N][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][O][C][=Branch1][C][=O][N][C][Branch1][C][C][C][N][=C][Ring2][Ring1][=Branch1][C] | Cc1nc7c8nc1C.c16ccc(F)cc1.C37=O.C48=O.C5(C)C.N36.N45 |
41146 | CCOC(=O)c1nccnc1C(=O)Nc1cc(Cl)cc(Cl)c1 | [C][C][O][C][=Branch1][C][=O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15cc(Cl)cc(Cl)c1.c16nccnc17.C26=O.C37=O.CC4.O24.N35 |
41147 | CCOC(=O)C12CC(C)(OC(C)=O)C1c1ccccc1OC2=O | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][P][=O] | C127CC6(C)C1c1ccccc1OC2=O.C37=O.C4(C)=O.CC5.O35.O46 |
41148 | CCOC(=O)c1cc(C(=O)n2nc(C)cc2C)nn1C | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][=N][N][Ring1][=C][C] | C6(=O)n1nc(C)cc1C.c15cc6nn1C.C35=O.CC4.O34 |
41149 | Cc1ccccc1Cn1ccc(NC(=O)c2nn(C)c(C)c2Cl)n1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | c15nn(C)c(C)c1Cl.Cc1ccccc17.n16ccc4n1.C35=O.C67.N34 |
41150 | O=C(Cc1ccc(F)cc1)Nc1ccc(C(=O)N2CCOCC2)cc1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C] | c17ccc(F)cc1.c15ccc6cc1.N14CCOCC1.O=C3C7.C46=O.N35 |
41151 | Cc1nn(C)cc1C(=O)Nc1ccc(Cn2cccn2)cc1 | [C][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N] | Cc1nn(C)cc15.c14ccc7cc1.n16cccn1.C35=O.N34.C67 |
41153 | CCOC(=O)c1cnn(-c2cccc(Br)c2)c1N | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][=Ring1][N][N] | c15cnn6c1N.c16cccc(Br)c1.C35=O.CC4.O34 |
41155 | COc1ccc(C(=O)Nc2cc(C)ccn2)cc1OC | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C][=C][Ring1][S][O][C] | c14ccc7cc15.c16cc(C)ccn1.C37=O.CO4.N36.O5C |
41157 | Cc1nc2ccc(NC(=O)c3cccnc3)cc2s1 | [C][C][=N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C][S][Ring2][Ring1][C] | Cc1nc2ccc5cc2s1.c16cccnc1.C46=O.N45 |
41158 | COc1cccc(NC(=O)c2sc3nc4c(cc3c2N)CCC4)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][C][C][C][Ring1][=Branch2][=C][Ring2][Ring1][=Branch1] | c18sc2nc3c(cc2c1N)CCC3.c16cccc7c1.C58=O.CO6.N57 |
41159 | CCSc1ccccc1C(=O)N1CCN(c2ccccc2)CC1 | [C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c17ccccc16.N13CCN5CC1.c15ccccc1.C36=O.CC4.S47 |
41161 | COc1ccc(CC(=O)Nc2ccc(C(=O)NCC(C)C)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.c17ccc8cc1.C9C3=O.C6C(C)C.C48=O.CO5.N37.N46 |
41162 | COc1ccc(C(=O)Nc2cccc(O)c2)cc1Cl | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][C][=C][Ring1][S][Cl] | c14ccc6cc1Cl.c15cccc(O)c1.C36=O.CO4.N35 |
41163 | CCC(CC)C(=O)Nc1ccc(C(=O)Nc2cc(C)on2)cc1 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][#C] | CCC(CC)C3=O.c16ccc7cc1.c15cc(C)on1.C47=O.N36.N45 |
41164 | COc1ccc(NC(=O)CC(C)C)cc1NC(=O)c1ccco1 | [C][O][C][=C][C][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=C][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c14ccc5cc16.C2(=O)CC(C)C.c17ccco1.C37=O.CO4.N25.N36 |
41165 | Cc1cc(NC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)no1 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][=N][=N][O][Ring2][Ring1][Branch1] | c17ccc6cc1.Cc1cc5no1.C4(=O)C(C)(C)C.C37=O.N35.N46 |
41167 | CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccnc2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc7cc1.CC(C)(C)C3=O.c16cccnc1.C47=O.N35.N46 |
41169 | N#CC(C(=O)c1ccccc1)c1nc2ccccc2[nH]1 | [N][#C][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c14nc2ccccc2[nH]1.N#CC4C3=O.c13ccccc1 |
41170 | Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1][C] | Cc1cccc6c1C.N13CCCCCC1.C4C3=O.S5(C)(=O)=O.N456 |
41171 | CCOC(=O)c1cc(C(=O)n2cc(Cl)cn2)nn1C | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][=N][N][Ring1][=N][C] | C6(=O)n1cc(Cl)cn1.c15cc6nn1C.C35=O.CC4.O34 |
41172 | CCn1cc(CN(C)S(=O)(=O)c2ccc3ccccc3c2)c(C)n1 | [C][C][N][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][Branch1][C][C][=N][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1ccc2ccccc2c1.n16cc7c(C)n1.N45C.CC6.C47 |
41173 | COc1cc(NC(=O)CCC2CCCC2)cc(-n2cnnn2)c1 | [C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][Branch1][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c14cc5cc7c1.C3(=O)CC6.C16CCCC1.n17cnnn1.CO4.N35 |
41174 | CCOC(=O)c1cc(C(=O)Nc2ccc3c(c2)OCO3)nn1C | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][N][Ring1][P][C] | c17ccc2c(c1)OCO2.c18cc9nn1C.C48=O.C59=O.CC6.O46.N57 |
41175 | CCOC(=O)c1cc(C(=O)Nc2ccc(OC)c(OC)c2)nn1C | [C][C][O][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][N][Ring2][Ring1][C][C] | c18ccc6c7c1.c19cc%10nn1C.C39=O.C4%10=O.CC5.O35.N48.O6C.O7C |
41176 | COc1cc(NC(=O)Cc2cccs2)cc(-n2cnnn2)c1 | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][C][=C][S][Ring1][Branch1][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][Ring2] | c14cc5cc7c1.c16cccs1.n17cnnn1.C3(=O)C6.CO4.N35 |
41177 | Cn1ccc(C(=O)N2CCN(C(=O)OC(C)(C)C)CC2)n1 | [C][N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][=N][Ring2][Ring1][Ring2] | N14CCN5CC1.Cn1ccc7n1.C6(C)(C)C.C47=O.C35=O.O36 |
41178 | CCOc1ccc(OCc2ccc(C(=O)N3CCOCC3)cc2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c17ccc8cc1.c1%10ccc9cc1.N14CCOCC1.C49=O.CC5.O57.O68.C6%10 |
41179 | Cc1nn(C)c(C(=O)NCc2ccc(Cl)cc2)c1Cl | [C][C][=N][N][Branch1][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring1][P][Cl] | Cc1nn(C)c5c1Cl.c16ccc(Cl)cc1.C35=O.N34.C46 |
41180 | Cc1ccc(F)c(NC(=O)c2nn(C)cc2Br)c1 | [C][C][=C][C][=C][Branch1][C][F][C][Branch1][P][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Br][=C][Ring1][P] | Cc1ccc(F)c4c1.c15nn(C)cc1Br.C35=O.N34 |
41181 | Cn1nccc1C(=O)Nc1ccn(Cc2ccccc2F)n1 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=Ring1][=N] | c17ccccc1F.Cn1nccc15.c14ccn6n1.C35=O.N34.C67 |
41182 | Cc1ccc(NC(=O)CCn2nc(C(F)(F)F)cc2C)nc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=Branch2][C][N][=C][Ring2][Ring1][Branch1] | Cc1ccc4nc1.n15nc6cc1C.C3(=O)CC5.C6(F)(F)F.N34 |
41183 | Cc1cc(C(F)(F)F)nn1CCC(=O)Nc1nccs1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | Cc1cc5nn14.C4CC2=O.c13nccs1.C5(F)(F)F.N23 |
41184 | Cc1ccnc(NC(=O)CCn2cc(Br)cn2)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][=C][Ring1][P] | Cc1ccnc4c1.n15cc(Br)cn1.C3(=O)CC5.N34 |
41185 | Cc1c(Br)c(C(=O)NCc2cc3ccccc3[nH]2)nn1C | [C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=N][N][Ring2][Ring1][Ring1][C] | c17cc2ccccc2[nH]1.Cc1c(Br)c6nn1C.C46=O.N45.C57 |
41186 | C=C1C(C(=O)Nc2ccc(F)cc2)C1C(=O)Nc1ccc(F)cc1 | [C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16ccc(F)cc1.C=C1C7C18.C37=O.C48=O.N35.N46 |
41187 | Cc1nn(-c2ccccc2)c2nnc(S(C)(=O)=O)nc12 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=C][Ring2][Ring1][Ring1][Ring1][#Branch2] | Cc1nn3c2nnc(S(C)(=O)=O)nc12.c13ccccc1 |
41188 | COC1=C(c2ccccc2)Oc2cc(OC)ccc2C1 | [C][O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][C][Ring2][Ring1][C] | COC1=C(c2ccccc2)Oc2cc3ccc2C1.O3C |
41189 | Clc1cc2c(c(CSc3ncccn3)c1)OCOC2 | [Cl][C][=C][C][=C][Branch1][P][C][Branch1][O][C][S][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][O][C][O][C][Ring1][S] | Clc1cc5c2c(c1)COCO2.c16ncccn1.C45.S46 |
41190 | CC(=O)Nc1ccc(S(=O)(=O)NCC2CC3CCC2C3)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c17ccc(S6(=O)=O)cc1.C18CC2CCC1C2.CC4=O.N47.N56.C58 |
41191 | CCNS(=O)(=O)c1cc(C)ccc1-n1cnnn1 | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=N][N][=N][Ring1][Branch1] | S3(=O)(=O)c1cc(C)ccc14.n14cnnn1.CC2.N23 |
41193 | Cc1cc(C)c(S(N)(=O)=O)c(C)c1-n1cnnn1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring1][N][N][C][=N][N][=N][Ring1][Branch1] | Cc1cc(C)c(S(N)(=O)=O)c(C)c12.n12cnnn1 |
41194 | COc1ccc(-c2csc(N3CCCC(C(N)=O)C3)n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=C][S][C][Branch1][S][N][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.N15CCCC6C1.c17csc5n1.C6(N)=O.CO4 |
41195 | O=C(Nc1ccc(C(=O)N2CCCC2)cc1)c1ccc2c(c1)OCO2 | [O][=C][Branch2][Ring1][#Branch1][N][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][Ring1][=N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c15ccc7cc1.N14CCCC1.O=C36.C47=O.N35 |
41197 | Cc1ccccc1NS(=O)(=O)c1ccc(-n2cnnn2)cc1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O] | S3(=O)(=O)c1ccc5cc1.Cc1ccccc14.n15cnnn1.N34 |
41198 | O=C(NCC1CCCO1)c1ccc(C(=O)NCC2CCCO2)nc1 | [O][=C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][N][=C][Ring1][#C] | c18ccc7nc1.C19CCCO1.C1%10CCCO1.O=C38.C47=O.N35.C59.N46.C6%10 |
41199 | N#Cc1c(N2CCCC2=O)sc2c1CCCCC2 | [N][#C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][S][C][=C][Ring1][O][C][C][C][C][C][Ring1][#Branch1] | N#Cc1c3sc2c1CCCCC2.N13CCCC1=O |
41200 | CC1=C(C(=O)OC(C)C)C(c2c(F)cccc2F)NC(=O)N1 | [C][C][=C][Branch1][O][C][=Branch1][C][=O][O][C][Branch1][C][C][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | CC1=C(C3=O)C5NC(=O)N1.c15c(F)cccc1F.C4(C)C.O34 |
41201 | Cc1cc(Br)ccc1OCC(=O)n1cnnc1N | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Ring1][Branch1][N] | C2C(=O)n1cnnc1N.Cc1cc(Br)ccc13.O23 |
41202 | CC(=O)Nc1ccccc1SCC(=O)Nc1ccc(Cl)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccccc17.c16ccc(Cl)cc1.C4C3=O.CC2=O.N25.S47.N36 |
41204 | Cc1cc2sc3nc(=O)c4cccnc4n3c2cc1C | [C][C][=C][C][S][C][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][O][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C] | Cc1cc2sc3nc(=O)c4cccnc4n3c2cc1C |
41206 | Cc1sc2ncn3c(C)nnc3c2c1-c1ccccc1 | [C][C][S][C][N][=C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][=Ring1][#Branch2][C][=Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1sc2ncn3c(C)nnc3c2c14.c14ccccc1 |
41207 | CCOC(=O)C1C(c2ccccc2)NC(=O)N(C)C1(O)C(F)(F)F | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][=C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F] | C15C7NC(=O)N(C)C16O.c17ccccc1.C6(F)(F)F.C35=O.CC4.O34 |
41208 | c1cncc(CNc2ncnc3sc4c(c23)CCC4)c1 | [C][=C][N][=C][C][Branch2][Ring1][#Branch1][C][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c16ncnc2sc3c(c12)CCC3.c1cncc7c1.C57.N56 |
41209 | c1cncc(-c2nn3c(Cn4nnc5ccccc54)nnc3s2)c1 | [C][=C][N][=C][C][Branch2][Ring1][=C][C][=N][N][C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][N][=C][Ring1][#C][S][Ring2][Ring1][C][=C][Ring2][Ring1][Branch2] | c18nn2c7nnc2s1.n16nnc2ccccc21.c1cncc8c1.C67 |
41210 | c1csc(-c2nn3c(Cn4cnc5ccccc54)nnc3s2)c1 | [C][=C][S][C][Branch2][Ring1][=C][C][=N][N][C][Branch1][#C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][N][=C][Ring1][#C][S][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1] | c18nn2c7nnc2s1.n16cnc2ccccc21.c1csc8c1.C67 |
41211 | c1csc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)c1 | [C][=C][S][C][Branch2][Ring1][=C][C][=N][N][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][S][Ring2][Ring1][C][=C][Ring2][Ring1][#Branch1] | C16COc2ccccc2O1.c17nn2c6nnc2s1.c1csc7c1 |
41212 | c1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)nc1 | [C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][S][Ring2][Ring1][C][N][=C][Ring2][Ring1][Branch2] | C16COc2ccccc2O1.c17nn2c6nnc2s1.c1ccc7nc1 |
41213 | c1ccc2c(c1)OCC(c1nnc3sc(-c4ccncc4)nn13)O2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][O][Ring2][Ring1][Branch1] | c1ccc2c(c1)OCC5O2.c15nnc2sc6nn12.c16ccncc1 |
41214 | c1ccc2c(c1)OCC(c1nnc3sc(-c4cnccn4)nn13)O2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][#Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][O][Ring2][Ring1][Branch1] | c1ccc2c(c1)OCC5O2.c15nnc2sc6nn12.c16cnccn1 |
41215 | c1cc(-c2nnc3sc(-c4ccc5c(c4)OCCO5)nn23)ccn1 | [C][=C][C][Branch2][Ring1][S][C][=N][N][=C][S][C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=N][N][Ring2][Ring1][C][Ring1][#C][=C][C][=N][Ring2][Ring1][Branch2] | c17ccc2c(c1)OCCO2.c16nnc2sc7nn12.c1cc6ccn1 |
41216 | c1ccc2c(c1)OCC(c1nn3c(-c4ccncc4)nnc3s1)O2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][#Branch1][C][=N][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C][O][Ring2][Ring1][Branch1] | c1ccc2c(c1)OCC5O2.c15nn2c6nnc2s1.c16ccncc1 |
41217 | c1ccc(-c2nn3c(C4COc5ccccc5O4)nnc3s2)cc1 | [C][=C][C][=C][Branch2][Ring1][=C][C][=N][N][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][N][=C][Ring1][#C][S][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | C16COc2ccccc2O1.c17nn2c6nnc2s1.c1ccc7cc1 |
41218 | c1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1 | [C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | c15nn2c7nnc2s1.c1ccc6cc1.c17ccncc1.C56 |
41219 | Clc1ccc(Cc2nn3c(-c4ccncc4)nnc3s2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][Branch1] | c15nn2c7nnc2s1.Clc1ccc6cc1.c17ccncc1.C56 |
41221 | COc1ccc(OCc2nn3c(-c4ccncc4)nnc3s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=N][N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][=C][Ring1][O][S][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c18nn2c9nnc2s1.c16ccc7cc1.c19ccncc1.CO6.O57.C58 |
41223 | Cc1ccc(-c2nnc3sc(-c4ccncc4)nn23)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c15nnc2sc6nn12.Cc1ccc5cc1.c16ccncc1 |
41224 | CSc1nc(C)cc(-n2nc(C)c(C#N)c2N)n1 | [C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][S][N][N][=C][Branch1][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][N][=N][Ring1][S] | n13nc(C)c(C#N)c1N.c14nc3cc(C)n1.CS4 |
41225 | CCOC(=O)Oc1c(C(=O)CC)cc2c(C)cc(=O)oc2c1C | [C][C][O][C][=Branch1][C][=O][O][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][Branch2][=C][Ring1][S][C] | c16c7cc2c(C)cc(=O)oc2c1C.C7(=O)CC.C34=O.CC5.O35.O46 |
41226 | CC(=O)N(CC(O)COc1cccc2ccccc12)C(C)C | [C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][C][C] | c15cccc2ccccc12.C6C(O)C4.CC3=O.N367.C7(C)C.O45 |
41227 | CCOC(=O)C1=C(c2ccccc2)NC(=O)C2OCCC12 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][C][C][Ring1][S][Ring1][Branch1] | C3(=O)C1=C(c2ccccc2)NC(=O)C2OCCC12.CC4.O34 |
41228 | CCOC(=O)Cn1c(-c2ccccc2)cc(=O)n2ncnc12 | [C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][N][=C][N][=C][Ring1][S][Ring1][Branch1] | n15c6cc(=O)n2ncnc12.c16ccccc1.C3(=O)C5.CC4.O34 |
41229 | CCOc1cc(C)c(C#N)c2nc3ccccc3n12 | [C][C][O][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][S][Ring1][=Branch2] | c15cc(C)c(C#N)c2nc3ccccc3n12.CC4.O45 |
41230 | CC(=O)N1CCCn2c(SCc3ccc(F)cc3)nnc21 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][=C][Ring2][Ring1][C] | N14CCCn2c7nnc21.c16ccc(F)cc1.CC4=O.S57.C56 |
41231 | CCn1c(Sc2ncc(C#N)c(N)n2)nnc1-c1ccco1 | [C][C][N][C][Branch1][P][S][C][=N][C][=C][Branch1][Ring1][C][#N][C][Branch1][C][N][=N][Ring1][=Branch2][=N][N][=C][Ring1][#C][C][=C][C][=C][O][Ring1][Branch1] | c15ncc(C#N)c(N)n1.n13c4nnc16.c16ccco1.CC3.S45 |
41232 | Cc1nn2cnnc2c2nn(-c3cccc(Cl)c3)c(C)c12 | [C][C][=N][N][C][=N][N][=C][Ring1][Branch1][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring2][Ring1][=N] | Cc1nn2cnnc2c2nn4c(C)c12.c14cccc(Cl)c1 |
41233 | COc1cccc(-n2nc3c(=O)[nH]nc(C)c3c2C)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][N][=C][C][=Branch1][C][=O][NH1][N][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][O][C][=C][Ring2][Ring1][C] | n15nc2c(=O)[nH]nc(C)c2c1C.c14cccc5c1.CO4 |
41234 | CCOC(=O)c1nn(-c2cccc(OC)c2)c(C)c1C(C)=O | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Branch1][C][C][=C][Ring1][=C][C][Branch1][C][C][=O] | c16nn8c(C)c17.c18cccc5c1.C36=O.C7(C)=O.CC4.O34.O5C |
41235 | CCOC(=O)c1nn(-c2ccc(OCC)cc2)c(C)c1C(C)=O | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][=C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring1][#C][C][Branch1][C][C][=O] | c17nn9c(C)c18.c19ccc6cc1.C37=O.C8(C)=O.CC4.O34.O56.C5C |
41236 | Cc1nnc(-n2ncc(C#N)c2N)c2nn(-c3ccccc3F)c(C)c12 | [C][C][=N][N][=C][Branch1][=N][N][N][=C][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][N][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Branch1][C][C][=C][Ring2][Ring1][=Branch2][Ring1][=N] | Cc1nnc4c2nn5c(C)c12.n14ncc(C#N)c1N.c15ccccc1F |
41237 | CSc1nnc(C)c2c(C)n(-c3ccc(Cl)cc3)nc12 | [C][S][C][=N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][C][Ring1][=N] | c15nnc(C)c2c(C)n4nc12.c14ccc(Cl)cc1.CS5 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.