ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
31114 | N#Cc1c(C2CC2)cc(C(F)(F)F)c(C#N)c1N | [N][#C][C][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][#N][=C][Ring1][#C][N] | N#Cc1c4cc3c(C#N)c1N.C3(F)(F)F.C14CC1 |
31115 | Cc1cccc(NC(=O)c2c(Br)cnn2C)c1C | [C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=N][N][Ring1][=Branch1][C][=C][Ring1][S][C] | Cc1cccc4c1C.c15c(Br)cnn1C.C35=O.N34 |
31116 | CCn1ncc(Br)c1C(=O)Nc1cccc(C(C)=O)c1 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=Branch2] | n16ncc(Br)c14.c13cccc5c1.C24=O.C5(C)=O.CC6.N23 |
31117 | CC(C)NC(=O)c1ccc(COCC(F)(F)C(F)F)o1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][O][C][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][F][O][Ring1][=C] | C4C(F)(F)C(F)F.c16ccc7o1.CC5C.C26=O.N25.C37.O34 |
31118 | COC(=O)c1ccccc1NC(=O)C12CCC(C1)C(C)(C)C2=O | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Branch1][Ring2][C][Ring1][Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][=O] | C126CCC(C1)C(C)(C)C2=O.c17ccccc15.C37=O.C46=O.CO3.N45 |
31119 | CN(CC(=O)NC1CCCCCC1)S(=O)(=O)c1ccccc1 | [C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | S4(=O)(=O)c1ccccc1.C15CCCCCC1.C3C2=O.CN34.N25 |
31120 | O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(Cl)cc1 | [O][=C][Branch1][P][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=C2CS(=O)(=O)c1ccccc1.c13ccc(Cl)cc1.N23 |
31121 | Cc1cc(Br)ccc1NC(=O)C1CCCO1 | [C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1] | Cc1cc(Br)ccc13.C14CCCO1.C24=O.N23 |
31122 | Cc1nnc(SCC(=O)Nc2ccc(C)c(Cl)c2)s1 | [C][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][Cl][=C][Ring1][Branch2][S][Ring2][Ring1][C] | c15ccc(C)c(Cl)c1.Cc1nnc6s1.C4C3=O.S46.N35 |
31123 | O=C(NC1CCCC1)c1ccc(COCC(F)(F)F)o1 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][O][Ring1][N] | c16ccc7o1.C15CCCC1.C4C(F)(F)F.O=C26.N25.C37.O34 |
31124 | N#Cc1nc(-c2ccccc2F)oc1NCc1cccc2c1OCO2 | [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][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1] | c15cccc2c1OCO2.N#Cc1nc6oc14.c16ccccc1F.N34.C35 |
31126 | COc1ccc(NC(=O)C2CC(=O)OC2(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][C][C][C][=C][Ring1][P] | C16CC(=O)OC1(C)C.c14ccc5cc1.C36=O.CO4.N35 |
31127 | COc1cc(S(=O)(=O)N2CCCCC2)c(Cl)cc1Cl | [C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Branch1][C][Cl][C][=C][Ring1][S][Cl] | c13cc(S4(=O)=O)c(Cl)cc1Cl.N14CCCCC1.CO3 |
31128 | CCOC(=O)N1CCN(C(=O)CCc2ccccc2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N14CCN5CC1.c17ccccc1.C5(=O)CC7.C34=O.CC6.O36 |
31130 | Cn1cc(Cl)c(C(=O)NCC(=O)c2ccccc2)n1 | [C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][C] | Cn1cc(Cl)c5n1.c16ccccc1.C4C6=O.C35=O.N34 |
31132 | Cc1cccc(C)c1NC(=O)C1CCN(S(C)(=O)=O)CC1 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | Cc1cccc(C)c14.C15CCN3CC1.S3(C)(=O)=O.C25=O.N24 |
31133 | CCn1ccc(C(=O)Nc2ccc(C(F)(F)F)cc2Cl)n1 | [C][C][N][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl][=N][Ring2][Ring1][Ring1] | c14ccc7cc1Cl.n16ccc5n1.C7(F)(F)F.C35=O.CC6.N34 |
31134 | CCn1cc(Br)c(C(=O)Nc2ccc(C)c(C)c2)n1 | [C][C][N][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][=N][Ring1][P] | c14ccc(C)c(C)c1.n16cc(Br)c5n1.C35=O.CC6.N34 |
31136 | CCC(C)c1ccc(OCC(=O)Nc2cc(C)on2)cc1 | [C][C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][C][=C][Ring1][P] | c17ccc5cc1.c16cc(C)on1.CCC7C.C4C3=O.O45.N36 |
31137 | CCCn1nnnc1NC(=O)COc1ccc(Cl)cc1Cl | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.n16nnnc15.C2(=O)C3.CCC6.N25.O34 |
31138 | O=C(COc1ccc2ccccc2c1)Nc1c[nH]c(=O)[nH]c1=O | [O][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][C][=C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O] | c15ccc2ccccc2c1.c16c[nH]c(=O)[nH]c1=O.O=C3C4.O45.N36 |
31139 | Cc1ccccc1-c1nc(C#N)c(N2CC(C)OC(C)C2)o1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][Branch1][Ring1][C][#N][=C][Branch1][#C][N][C][C][Branch1][C][C][O][C][Branch1][C][C][C][Ring1][Branch2][O][Ring1][#C] | c14nc(C#N)c3o1.N13CC(C)OC(C)C1.Cc1ccccc14 |
31140 | CCCC(=O)Nc1ccc(C(=O)NCC(C)C)cc1 | [C][C][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] | c15ccc6cc1.CCCC2=O.C4C(C)C.C36=O.N25.N34 |
31141 | CC1(C)CC(C(=O)Nc2ccc(Br)cc2)CCO1 | [C][C][Branch1][C][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][O][Ring1][P] | CC1(C)CC5CCO1.c14ccc(Br)cc1.C35=O.N34 |
31142 | O=C(Nc1cc(C(F)(F)F)ccc1N1CCOCC1)c1ccco1 | [O][=C][Branch2][Ring1][N][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c13cc6ccc14.N14CCOCC1.c15ccco1.C6(F)(F)F.O=C25.N23 |
31143 | CCOc1ccc(OCc2cccc(C(=O)N3CCOCC3)c2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c17ccc8cc1.c1%10cccc9c1.N14CCOCC1.C49=O.CC5.O57.O68.C6%10 |
31144 | Cn1cc(Cl)c(C(=O)NC2CCCCCC2)n1 | [C][N][C][=C][Branch1][C][Cl][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=N][Ring1][S] | Cn1cc(Cl)c5n1.C14CCCCCC1.C35=O.N34 |
31145 | CCCC(=O)Nc1ccccc1NC(=O)c1ccc2c(c1)OCO2 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c15ccccc16.CCCC3=O.C47=O.N35.N46 |
31146 | CCc1ccc(NC(=O)C2CCN(S(C)(=O)=O)CC2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc5cc1.C16CCN4CC1.S4(C)(=O)=O.C36=O.CC7.N35 |
31148 | CCn1ncc(Br)c1C(=O)Nc1ccc(C)c(C)c1 | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2] | c13ccc(C)c(C)c1.n15ncc(Br)c14.C24=O.CC5.N23 |
31149 | CCOc1ccc(OCc2ccc(C(=O)Nc3cccnc3)o2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][=Branch1] | c17ccc8cc1.c1%11ccc%10o1.c19cccnc1.C4%10=O.CC5.O57.O68.C6%11.N49 |
31151 | N#Cc1nc(-c2ccc(F)cc2)oc1NCC1CCCO1 | [N][#C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=Ring1][N][N][C][C][C][C][C][O][Ring1][Branch1] | N#Cc1nc6oc14.c16ccc(F)cc1.C15CCCO1.N34.C35 |
31152 | NC(=O)c1sc2nc3c(c(-c4ccco4)c2c1N)CCCC3 | [N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][C][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][O][C][=Ring1][=C][N][C][C][C][C][Ring1][#C] | c15sc2nc3c(c6c2c1N)CCCC3.c16ccco1.NC5=O |
31153 | CC(C)(CO)NC(=O)C(c1ccccc1)c1ccccc1 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c15ccccc1.CC3(C)CO.C2(=O)C45.N23 |
31154 | CC12CCC(C(=O)Nc3ncc(Cl)cc3Cl)(CC1=O)C2(C)C | [C][C][C][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][Branch1][=Branch1][C][C][Ring1][P][=O][C][Ring2][Ring1][Ring1][Branch1][C][C][C] | CC12CCC6(CC1=O)C2(C)C.c15ncc(Cl)cc1Cl.C46=O.N45 |
31155 | c1cc(-c2noc(-c3ccc4c(c3)OCO4)n2)ccn1 | [C][=C][C][Branch2][Ring1][=Branch2][C][=N][O][C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][Ring1][=C][=C][C][=N][Ring2][Ring1][Ring2] | c16ccc2c(c1)OCO2.c1cc5ccn1.c15noc6n1 |
31156 | CCn1cc(Br)c(C(=O)Nc2cc(C)ccc2F)n1 | [C][C][N][C][=C][Branch1][C][Br][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][P] | c14cc(C)ccc1F.n16cc(Br)c5n1.C35=O.CC6.N34 |
31157 | Cc1ccccc1-c1nc(C#N)c(NCc2ccco2)o1 | [C][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] | c16nc(C#N)c4o1.Cc1ccccc16.c15ccco1.N34.C35 |
31158 | COC(=O)COc1ccc(NC(=O)c2ccco2)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][=C] | c16ccc7cc1.c18ccco1.C3(=O)C5.C48=O.CO3.O56.N47 |
31159 | O=C(Cn1c(=O)oc2ccccc21)Nc1cccc(Cl)c1 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | n15c(=O)oc2ccccc21.c14cccc(Cl)c1.O=C3C5.N34 |
31160 | N#Cc1nc(-c2cccs2)oc1NCC1CCCO1 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1] | N#Cc1nc6oc14.c16cccs1.C15CCCO1.N34.C35 |
31161 | N#Cc1nc(-c2cccs2)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Ring1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc6oc14.c16cccs1.c15ccco1.N34.C35 |
31162 | Cc1ccc(NC(=O)c2ccco2)c(NC(=O)c2cccs2)c1 | [C][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1ccc5c6c1.c17ccco1.c18cccs1.C37=O.C48=O.N35.N46 |
31163 | COc1ccc(-c2nc(C#N)c(NCC3CCCO3)o2)cc1 | [C][O][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][=C][Ring2][Ring1][Ring2] | c18nc(C#N)c6o1.c14ccc8cc1.C17CCCO1.CO4.N56.C57 |
31164 | N#Cc1nc(-c2ccccc2Cl)oc1NCc1ccco1 | [N][#C][C][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][O][C][=Ring1][N][N][C][C][=C][C][=C][O][Ring1][Branch1] | N#Cc1nc6oc14.c16ccccc1Cl.c15ccco1.N34.C35 |
31166 | COc1ccccc1NC(=O)C12CCC(C)(C(=O)C1)C2(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][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] | C126CCC(C)(C(=O)C1)C2(C)C.c14ccccc15.C36=O.CO4.N35 |
31168 | O=C(c1ccc(Cn2cc(Br)cn2)o1)n1cccn1 | [O][=C][Branch2][Ring1][Branch1][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Br][C][=N][Ring1][=Branch1][O][Ring1][N][N][C][=C][C][=N][Ring1][Branch1] | O=C3n1cccn1.c13ccc5o1.n14cc(Br)cn1.C45 |
31172 | CCNC(=O)c1cc(Cl)ccc1NC(=O)c1ccco1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c17cc(Cl)ccc15.c16ccco1.C27=O.C36=O.CC4.N24.N35 |
31173 | Cn1c(SCC(=O)c2ccc(F)cc2)nnc1-c1cccnc1 | [C][N][C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cn1c5nnc16.c14ccc(F)cc1.c16cccnc1.C3C4=O.S35 |
31174 | COC(=O)COc1ccc(NC(=O)c2ccccc2F)cc1 | [C][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S] | c16ccc7cc1.c18ccccc1F.C3(=O)C5.C48=O.CO3.O56.N47 |
31175 | Cc1cc(C)cc(NC(=O)CS(=O)(=O)c2ccccc2)c1 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | C3(=O)CS(=O)(=O)c1ccccc1.Cc1cc4cc(C)c1.N34 |
31176 | COc1ccc(C2OC(=O)C3(CCCC3)C(=O)C2(C)C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][N][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | C15OC(=O)C2(CCCC2)C(=O)C1(C)C.c14ccc5cc1.CO4 |
31177 | O=C(CSc1ccccc1)Nc1cccc(O)c1 | [O][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1] | c14cccc(O)c1.c15ccccc1.O=C2C3.S35.N24 |
31178 | CCOC(=O)c1cc2cc(Br)cc(OC)c2oc1=O | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Br][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][O][C][Ring1][=N][=O] | c16cc2cc(Br)cc5c2oc1=O.C36=O.CC4.O34.O5C |
31179 | COc1ccccc1NC(=O)C1CC(=O)OC1(C)C | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][Branch1][C][C][C] | C15CC(=O)OC1(C)C.c13ccccc14.C25=O.CO3.N24 |
31180 | Cc1nnc(SCC(=O)N2CCN(c3ccccc3)CC2)s1 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][S][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][S][Ring2][Ring1][Branch1] | N14CCN6CC1.Cc1nnc7s1.c16ccccc1.C5C4=O.S57 |
31181 | CCn1ncc(Br)c1C(=O)Nc1ccc(F)cc1F | [C][C][N][N][=C][C][Branch1][C][Br][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c13ccc(F)cc1F.n15ncc(Br)c14.C24=O.CC5.N23 |
31182 | CS(=O)(=O)N(CC(=O)NC1CCCCCC1)Cc1ccccc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C16CCCCCC1.c17ccccc1.CS5(=O)=O.C3C2=O.N345.N26.C47 |
31183 | CCn1c2ccccc2c2cc(NC(=O)C3CCCO3)ccc21 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][Ring2][Ring1][Branch1] | n17c2ccccc2c2cc5ccc21.C16CCCO1.C46=O.CC7.N45 |
31184 | CCC(=O)Nc1ccc(C(=O)NCc2ccco2)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][Ring1][#C] | c16ccc7cc1.c18ccco1.CCC3=O.C47=O.N36.N45.C58 |
31185 | COC(=O)c1ccc(NC(=O)CSc2ccccn2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc6cc1.c18ccccn1.C4(=O)C5.C37=O.CO3.N46.S58 |
31186 | O=C(CSc1nnnn1-c1ccccc1)N1CCc2ccccc21 | [O][=C][Branch2][Ring1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.c16nnnn15.c15ccccc1.O=C3C4.S46 |
31187 | COc1ccccc1NC(=O)c1ccc(-c2csc(C)n2)cc1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N] | c14ccccc15.c16ccc7cc1.c17csc(C)n1.C36=O.CO4.N35 |
31188 | CCn1ncc(Cl)c1C(=O)Nc1ccncc1 | [C][C][N][N][=C][C][Branch1][C][Cl][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | n15ncc(Cl)c14.c13ccncc1.C24=O.CC5.N23 |
31189 | CCN(CC)C(=O)c1ccc(Cn2cc(Cl)cn2)o1 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][N][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][O][Ring1][N] | c16ccc8o1.n17cc(Cl)cn1.N345.C36=O.CC4.C5C.C78 |
31191 | CS(=O)(=O)N1CCC(C(=O)NC2CCCCC2)CC1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][C][Ring1][#C] | N14CCC6CC1.C15CCCCC1.CS4(=O)=O.C36=O.N35 |
31192 | CCCn1nnnc1NC(=O)CSc1ccc(Cl)cc1 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.n15nnnc14.C2(=O)C3.CCC5.N24.S36 |
31193 | Cc1ccc(N2CCN(C(=O)c3ccccc3)CC2)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5c(C)c1.N15CCN4CC1.c16ccccc1.C46=O |
31194 | COc1cccc2c(=O)cc(C)n(CC(=O)Nc3ccccc3C)c12 | [C][O][C][=C][C][=C][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1][=Ring2][Ring1][Ring1] | c15cccc2c(=O)cc(C)n7c12.c16ccccc1C.C7C4=O.CO5.N46 |
31195 | Cc1cc(=O)c2ccccc2n1CC(=O)NCc1ccccc1 | [C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(=O)c2ccccc2n15.c16ccccc1.C5C3=O.N34.C46 |
31196 | CCc1ccc(N(CC(=O)NC)S(C)(=O)=O)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][S] | c16ccc5cc1.C3C2=O.S4(C)(=O)=O.N345.CC6.N2C |
31197 | Cc1ccc2[nH]c(C)c(Br)c(=O)c2c1 | [C][C][=C][C][=C][NH1][C][Branch1][C][C][=C][Branch1][C][Br][C][=Branch1][C][=O][C][Ring1][=Branch2][=C][Ring1][=N] | Cc1ccc2[nH]c(C)c(Br)c(=O)c2c1 |
31198 | O=C(COc1ccccc1F)Nc1c(F)cccc1F | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | c15c(F)cccc1F.c14ccccc1F.O=C2C3.O34.N25 |
31199 | Cc1ccc(SCC(=O)Nc2ccc3c(c2)OCCO3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c16ccc2c(c1)OCCO2.Cc1ccc7cc1.C5C4=O.S57.N46 |
31200 | O=C(NC1CCCCCC1)C1COc2ccccc2O1 | [O][=C][Branch1][O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.C14CCCCCC1.O=C35.N34 |
31201 | CCOC(=O)Cn1c(C)cc(=O)c2cccc(C)c21 | [C][C][O][C][=Branch1][C][=O][C][N][C][Branch1][C][C][=C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][=N] | n15c(C)cc(=O)c2cccc(C)c21.C3(=O)C5.CC4.O34 |
31202 | CCCn1nc(Oc2nc(NCC)nc(OC)n2)ccc1=O | [C][C][C][N][N][=C][Branch2][Ring1][Ring1][O][C][=N][C][Branch1][Ring2][N][C][C][=N][C][Branch1][Ring1][O][C][=N][Ring1][O][C][=C][C][Ring2][Ring1][C][=O] | n18nc3ccc1=O.c14nc5nc7n1.CCC8.O34.N67.C6C.O5C |
31203 | COc1cccc(C(=O)Nc2ccccc2C(=O)N2CCCC2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c15cccc7c1.c16ccccc18.N14CCCC1.C37=O.C48=O.CO5.N36 |
31208 | Nc1cc(N)nc(SCC(=O)Nc2ccccn2)n1 | [N][C][=C][C][Branch1][C][N][=N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring2][Ring1][C] | Nc1cc(N)nc6n1.c15ccccn1.C4C3=O.S46.N35 |
31209 | COc1ccccc1NS(=O)(=O)c1ccc2c(c1)OCCO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | S4(=O)(=O)c1ccc2c(c1)OCCO2.c13ccccc15.CO3.N45 |
31210 | Cc1ccc(S(=O)(=O)N(C)CC(=O)N2CCOCC2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S5(=O)=O)cc1.N13CCOCC1.C4C3=O.N45C |
31211 | O=C(COc1ccc(F)cc1)N1CCCCCC1 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][C][C][C][C][Ring1][#Branch1] | c14ccc(F)cc1.N12CCCCCC1.O=C2C3.O34 |
31212 | O=S(=O)(Nc1ccc(Cl)cc1)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=S2(=O)c1ccccc1.c13ccc(Cl)cc1.N23 |
31213 | CC(C)NC(=O)c1ccccc1NS(=O)(=O)c1ccc(F)cc1 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.c16ccccc15.CC3C.C26=O.N23.N45 |
31214 | COc1ccc(C(=O)N2CC3(C)CC2CC(C)(C)C3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring1] | N14CC2(C)CC1CC(C)(C)C2.c15ccc6cc1.C46=O.CO5 |
31215 | CC1(C)CC2(CCO1)OC(=O)CC2C(=O)NCc1ccco1 | [C][C][Branch1][C][C][C][C][Branch1][=Branch1][C][C][O][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | CC1(C)CC2(CCO1)OC(=O)CC25.c16ccco1.C35=O.N34.C46 |
31216 | CS(=O)(=O)N(CC(N)=O)c1cc(Cl)ccc1Cl | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(Cl)ccc1Cl.CS3(=O)=O.C2C(N)=O.N234 |
31218 | NC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(F)cc1 | [N][C][=Branch1][C][=O][C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(F)cc1.C14CCCCC1.NC(=O)C2.N234 |
31219 | Cc1cc(-c2csc(Nc3ncccn3)n2)ccc1F | [C][C][=C][C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][N][=C][C][=C][Ring2][Ring1][C][F] | Cc1cc6ccc1F.c16csc4n1.c15ncccn1.N45 |
31220 | O=C(Cc1ccccc1)Nc1ccccc1C(=O)NCc1ccccc1 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccccc16.c17ccccc1.c18ccccc1.O=C2C7.C36=O.N25.N34.C48 |
31221 | O=C(COc1ccc(F)cc1)Oc1cccc2cccnc12 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cccc2cccnc12.c15ccc(F)cc1.O=C3C4.O45.O36 |
31222 | Cn1c(SCC(=O)NC2CCCCC2)nnc1-c1cccc(N)c1 | [C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][N][=C][Ring1][S][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | Cn1c6nnc17.c17cccc(N)c1.C15CCCCC1.C4C3=O.S46.N35 |
31223 | CCOC(=O)N1CCN(C(=O)COc2cccc(C)c2)CC1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N14CCN5CC1.c18cccc(C)c1.C5(=O)C7.C34=O.CC6.O36.O78 |
31224 | CCOc1ccc(OCC)c(S(=O)(=O)Nc2cccnc2)c1 | [C][C][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c15ccc6c(S7(=O)=O)c1.c18cccnc1.CC3.O35.O46.C4C.N78 |
31225 | CCn1ccc(C(=O)Oc2ccc(Cl)cc2)n1 | [C][C][N][C][=C][C][Branch1][P][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][#C] | c14ccc(Cl)cc1.n16ccc5n1.C35=O.CC6.O34 |
31226 | CCn1nccc1C(=O)Nc1ccc(Cl)cc1Cl | [C][C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c13ccc(Cl)cc1Cl.n15nccc14.C24=O.CC5.N23 |
31229 | O=C(Nc1cc(Cl)c(O)c(Cl)c1)C1CCCO1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][=Branch2][C][C][C][C][O][Ring1][Branch1] | c13cc(Cl)c(O)c(Cl)c1.C14CCCO1.O=C24.N23 |
31230 | Cc1nc(-c2ccc(C(=O)Nc3ccccc3F)cc2)cs1 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S][=C][S][Ring2][Ring1][Branch1] | c17ccc6cc1.c15ccccc1F.Cc1nc7cs1.C46=O.N45 |
31231 | O=C(Nc1cccnc1)c1ccc(COCC(F)(F)F)cc1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][N][C][O][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][=N] | c16ccc7cc1.c15cccnc1.C4C(F)(F)F.O=C26.N25.C37.O34 |
31232 | CCOc1ccc(NC(=O)C(C)Sc2ccccn2)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c15ccc7cc1.c18ccccn1.C3(=O)C6C.CC4.O45.N37.S68 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.