ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
11187 | COC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1 | [C][O][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][C][C][=C][Ring1][#Branch1] | S3(=O)(=O)c1ccc(C)cc1.c15ccccc14.C25=O.CO2.N34 |
11188 | O=C(Nc1cc(-c2ccccc2)n[nH]1)C1COc2ccccc2O1 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c14cc6n[nH]1.c16ccccc1.O=C35.N34 |
11189 | CC(C)(C)c1cc(NC(=O)C2COc3ccccc3O2)[nH]n1 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][NH1][N][=Ring2][Ring1][C] | C16COc2ccccc2O1.c17cc5[nH]n1.CC7(C)C.C46=O.N45 |
11190 | O=C(Nc1ncccn1)C(Sc1ccccc1)c1ccccc1 | [O][=C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ncccn1.c16ccccc1.c15ccccc1.O=C2C35.N24.S36 |
11191 | Cn1nc(-c2ccccc2)cc1NC(=O)C1COc2ccccc2O1 | [C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.Cn1nc6cc14.c16ccccc1.C35=O.N34 |
11192 | CCOC(=O)c1c(NC(=O)c2ccoc2C)sc(C)c1C | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][S][C][Branch1][C][C][=C][Ring1][#C][C] | c17c6sc(C)c1C.c18ccoc1C.C37=O.C48=O.CC5.O35.N46 |
11193 | O=C(NCc1cccnc1)C1CC1c1ccccc1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccnc1.c16ccccc1.C14CC16.O=C24.N23.C35 |
11194 | CCOC(=O)C1CN(Cc2cccs2)C(=O)C1=O | [C][C][O][C][=Branch1][C][=O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][C][Ring1][N][=O] | C15CN6C(=O)C1=O.c17cccs1.C35=O.CC4.O34.C67 |
11195 | CCOC(=O)c1c(-c2ccccc2)nc(=O)[nH]c1C | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Branch1][C][=O][NH1][C][=Ring1][=N][C] | c15c6nc(=O)[nH]c1C.c16ccccc1.C35=O.CC4.O34 |
11196 | Cc1nc(NC(=O)c2ccc3c(c2)OCO3)sc1C | [C][C][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][S][C][=Ring1][P][C] | c16ccc2c(c1)OCO2.Cc1nc5sc1C.C46=O.N45 |
11198 | Cc1sc(NC(=O)C(C)(C)C)c(C(N)=O)c1C | [C][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Ring1][#C][C] | Cc1sc3c4c1C.C2(=O)C(C)(C)C.C4(N)=O.N23 |
11199 | COC(=O)c1sccc1Oc1ccc(N)cc1N | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N] | c14ccc(N)cc1N.c15sccc13.C25=O.CO2.O34 |
11200 | COC(=O)c1cc(NC(=O)c2ccccc2)c(=O)oc1C | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][=Ring1][S][C] | c16cc5c(=O)oc1C.c17ccccc1.C36=O.C47=O.CO3.N45 |
11201 | Cc1cc(Cl)ccc1OCC(=O)NCc1ccc2c(c1)OCO2 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.Cc1cc(Cl)ccc15.C4C3=O.O45.N36.C67 |
11202 | COC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)cc1Cl | [C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][Ring1][=C][Cl] | c14nn5c(=O)cc1Cl.c15ccc(Cl)cc1.C34=O.CO3 |
11204 | COC(=O)c1c(NC(=O)C2CC3CCC2C3)sc2c1CCC2 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][S][C][=C][Ring1][#C][C][C][C][Ring1][Branch1] | c18c6sc2c1CCC2.C17CC2CCC1C2.C48=O.C57=O.CO4.N56 |
11205 | CCOC(=O)c1c(-c2ccc(Cl)cc2)c[nH]c1N | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][NH1][C][=Ring1][N][N] | c15c6c[nH]c1N.c16ccc(Cl)cc1.C35=O.CC4.O34 |
11206 | CCOC(=O)C=C(N)N1CCN(c2c(C)cccc2C)CC1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][C][C][N][Branch1][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][C][Ring1][=C] | C3(=O)C=C(N)N1CCN5CC1.c15c(C)cccc1C.CC4.O34 |
11207 | COc1ccc(Cl)cc1C(=O)Nc1sc(C)c(C)c1C(N)=O | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][C][C][C][=Ring1][#Branch1][C][Branch1][C][N][=O] | c13ccc(Cl)cc15.c14sc(C)c(C)c16.C25=O.C6(N)=O.CO3.N24 |
11208 | CCOC(=O)C=C(N)N1CCN(c2cccc(Cl)c2)CC1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][C][C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][=N] | C3(=O)C=C(N)N1CCN5CC1.c15cccc(Cl)c1.CC4.O34 |
11209 | CCOC(=O)C=C(N)N1CCN(c2ccc(Cl)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | C3(=O)C=C(N)N1CCN5CC1.c15ccc(Cl)cc1.CC4.O34 |
11210 | COc1cc(NC(=O)c2ccoc2C)c(OC)cc1Cl | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][P][Cl] | c14cc6c5cc1Cl.c17ccoc1C.C37=O.CO4.N36.O5C |
11211 | CCOC(=O)c1nocc1C(=O)c1ccc(Br)cc1 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c16ccc(Br)cc1.c14nocc15.C24=O.C56=O.CC3.O23 |
11213 | CCOC(=O)c1noc(C)c1C(=O)Nc1nccs1 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1] | c16noc(C)c17.c15nccs1.C26=O.C37=O.CC4.O24.N35 |
11214 | CCCC(=O)Nc1sc(C(=O)OC)c(C)c1C(N)=O | [C][C][C][C][=Branch1][C][=O][N][C][S][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=Ring1][#Branch2][C][Branch1][C][N][=O] | c14sc5c(C)c16.CCCC3=O.C25=O.C6(N)=O.N34.O2C |
11215 | CCOC(=O)Nc1sc(C)c(CC)c1C(N)=O | [C][C][O][C][=Branch1][C][=O][N][C][S][C][Branch1][C][C][=C][Branch1][Ring1][C][C][C][=Ring1][Branch2][C][Branch1][C][N][=O] | c15sc(C)c7c16.C23=O.C6(N)=O.CC4.O24.N35.C7C |
11217 | COc1ccc(CCNS(=O)(=O)c2ccc(F)cc2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | S5(=O)(=O)c1ccc(F)cc1.c13ccc6cc1.C6C4.CO3.N45 |
11219 | O=C(Nc1ccccc1)c1csc(C2COc3ccccc3O2)n1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][Ring1][#C] | C17COc2ccccc2O1.c15ccccc1.c16csc7n1.O=C46.N45 |
11221 | CN(C)C(=O)c1csc(C2COc3ccccc3O2)n1 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][S][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][Ring1][#C] | C16COc2ccccc2O1.c15csc6n1.CN4C.C45=O |
11222 | O=C(c1ccc2c(c1)OCO2)n1nnc2ccccc21 | [O][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C3n1nnc2ccccc21.c13ccc2c(c1)OCO2 |
11223 | O=C(NCc1ccco1)c1csc(C2COc3ccccc3O2)n1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][S][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][Ring1][#C] | C18COc2ccccc2O1.c16csc8n1.c17ccco1.O=C46.N45.C57 |
11225 | O=C(Oc1ccccc1)c1csc(C2COc3ccccc3O2)n1 | [O][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][S][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][Ring1][#C] | C17COc2ccccc2O1.c15ccccc1.c16csc7n1.O=C46.O45 |
11226 | COc1cc(C(=O)Nc2nc(C)c(C)s2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C][O][C] | c14cc8cc5c16.c17nc(C)c(C)s1.C38=O.CO4.N37.O5C.O6C |
11227 | COc1ccc(C(=O)Nc2nc(C)c(C)s2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][C][=C][Ring1][S][O][C] | c14ccc7cc15.c16nc(C)c(C)s1.C37=O.CO4.N36.O5C |
11228 | COC(=O)c1ccc(NS(=O)(=O)c2ccc(OC)cc2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | S5(=O)(=O)c1ccc4cc1.c17ccc6cc1.C37=O.CO3.N56.O4C |
11231 | O=S(=O)(NCc1cccs1)c1ccc(Cl)cc1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | O=S3(=O)c1ccc(Cl)cc1.c14cccs1.N23.C24 |
11232 | CCOC(=O)c1sc(C2COc3ccccc3O2)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][C][=Ring1][#C][C] | C17COc2ccccc2O1.c16sc7nc1C.C46=O.CC5.O45 |
11233 | Cn1c(NC(=O)c2ccc3c(c2)OCO3)cc(=O)n(C)c1=O | [C][N][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c5cc(=O)n(C)c1=O.c16ccc2c(c1)OCO2.C46=O.N45 |
11234 | Cc1cc(Cl)ccc1OC(C)C(=O)NCc1ccco1 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc(Cl)ccc14.C3(C)C2=O.c16ccco1.O34.N25.C56 |
11236 | O=C(NCCc1cccc(Cl)c1)c1cccnc1 | [O][=C][Branch1][#C][N][C][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | c15cccc(Cl)c1.c14cccnc1.O=C24.C3C5.N23 |
11238 | COC(=O)C1CCN(S(=O)(=O)c2ccc(Cl)cc2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][S] | S4(=O)(=O)c1ccc(Cl)cc1.C15CCN4CC1.C35=O.CO3 |
11240 | CCOC(=O)C=C1CCN(C(=O)c2cccc(C(F)(F)F)c2)CC1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C1=7CCN4CC1.c16cccc8c1.C3(=O)C=7.C8(F)(F)F.C46=O.CC5.O35 |
11242 | CCN(CC)C(=O)c1ccccc1NC(=O)c1ccccc1C | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c17ccccc16.c18ccccc1C.N245.C27=O.C38=O.CC4.C5C.N36 |
11243 | Cc1ccccc1C(=O)Nc1ccccc1C(=O)N1CCCCC1 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | Cc1ccccc15.c14ccccc16.N13CCCCC1.C25=O.C36=O.N24 |
11244 | OCc1c(-c2ccc(Br)cc2)nc2sccn12 | [O][C][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][N][=C][S][C][=C][N][Ring1][#C][Ring1][Branch1] | c13c4nc2sccn12.c14ccc(Br)cc1.OC3 |
11245 | Nc1nccc(-c2sccc2Br)n1 | [N][C][=N][C][=C][C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][Br][=N][Ring1][N] | Nc1nccc3n1.c13sccc1Br |
11246 | Cc1cc(-c2sccc2Br)nc(N)n1 | [C][C][=C][C][Branch1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][Br][=N][C][Branch1][C][N][=N][Ring1][=N] | Cc1cc3nc(N)n1.c13sccc1Br |
11247 | O=C(Nc1ccccc1O)c1cc2ccccc2o1 | [O][=C][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.c14ccccc1O.O=C35.N34 |
11248 | COc1ccc(-n2nc3cc(C)c(N)cc3n2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][N][=C][C][=C][Branch1][C][C][C][Branch1][C][N][=C][C][Ring1][Branch2][=N][Ring1][O][C][=C][Ring1][P] | n15nc2cc(C)c(N)cc2n1.c14ccc5cc1.CO4 |
11249 | Cc1ccc(NC(=O)c2ccc3c(c2)CCO3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc2c(c1)CCO2.Cc1ccc5cc1.C46=O.N45 |
11250 | COC(=O)c1sccc1Oc1ccc(F)cc1N | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N] | c14ccc(F)cc1N.c15sccc13.C25=O.CO2.O34 |
11251 | CCC(=O)Nc1cc2nn(-c3ccc(C)cc3)nc2cc1C | [C][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][=C][Ring1][S][C] | c15cc2nn6nc2cc1C.c16ccc(C)cc1.CCC4=O.N45 |
11252 | CC(C)C(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][=Ring1][S] | c15ccc2nn6nc2c1.c16ccc(F)cc1.CC(C)C4=O.N45 |
11255 | O=c1c(Br)c(N2CCCC2)cnn1-c1ccccc1 | [O][=C][C][Branch1][C][Br][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][=N][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=c1c(Br)c3cnn14.c14ccccc1.N13CCCC1 |
11256 | O=c1cc(Nc2cccc(C(F)(F)F)c2)[nH]c(=O)[nH]1 | [O][=C][C][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][NH1][C][=Branch1][C][=O][NH1][Ring2][Ring1][C] | O=c1cc3[nH]c(=O)[nH]1.c14cccc5c1.C5(F)(F)F.N34 |
11257 | COC(=O)c1c(-c2c(F)cccc2Cl)noc1C | [C][O][C][=Branch1][C][=O][C][C][Branch1][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][O][C][=Ring1][=N][C] | c15c(F)cccc1Cl.c14c5noc1C.C34=O.CO3 |
11258 | O=S(=O)(Cc1ccc2nonc2c1)c1cccs1 | [O][=S][=Branch1][C][=O][Branch1][#C][C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | O=S(=O)(C3)c1cccs1.c13ccc2nonc2c1 |
11259 | Cc1ccc(S(=O)(=O)NCC2OCCc3ccccc32)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Branch1] | C4C1OCCc2ccccc21.Cc1ccc(S5(=O)=O)cc1.N45 |
11260 | [O-][S+](Cc1ccc2nonc2c1)c1cccs1 | [O-1][S+1][Branch1][#C][C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][C][=C][S][Ring1][Branch1] | c13ccc2nonc2c1.[O-][S+](C3)c1cccs1 |
11261 | O=S(=O)(Cc1ccc2nonc2c1)c1ccc(C(F)(F)F)cn1 | [O][=S][=Branch1][C][=O][Branch1][#C][C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | O=S(=O)(C3)c1ccc4cn1.c13ccc2nonc2c1.C4(F)(F)F |
11262 | CC(=O)Nc1ccc(NC(=O)C2(c3ccccc3)CCCC2)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.C189CCCC1.c19ccccc1.CC4=O.C58=O.N46.N57 |
11263 | CSc1ncc(-c2nnc(SCc3ccccc3)n2C)n1C | [C][S][C][=N][C][=C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][N][Ring2][Ring1][Ring1][C] | c16ncc8n1C.c18nnc7n1C.c15ccccc1.CS6.S47.C45 |
11264 | COc1cc(-c2csc(C3COc4ccccc4O3)n2)ccc1O | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=C][S][C][Branch1][#C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][=N][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][O] | C16COc2ccccc2O1.c15cc7ccc1O.c17csc6n1.CO5 |
11265 | O=S(=O)(Cc1ccc(Br)cc1F)c1ccccn1 | [O][=S][=Branch1][C][=O][Branch1][=C][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=N][Ring1][=Branch1] | O=S(=O)(C2)c1ccccn1.c12ccc(Br)cc1F |
11266 | Cn1nc(C(F)(F)F)c(CO)c1Sc1ccccc1 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][O][=C][Ring1][O][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cn1nc2c3c14.c15ccccc1.C2(F)(F)F.C3O.S45 |
11267 | Cn1nc(C(F)(F)F)c(CO)c1Sc1ccc(F)cc1 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][O][=C][Ring1][O][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cn1nc2c3c14.c15ccc(F)cc1.C2(F)(F)F.C3O.S45 |
11269 | CCOC(=O)c1nocc1C(=O)c1ccc(F)cc1 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c14nocc15.C24=O.C56=O.CC3.O23 |
11271 | COC(=O)C1CC(O)CN1C(=O)c1ccc(F)cc1 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | C14CC(O)CN13.c15ccc(F)cc1.C24=O.C35=O.CO2 |
11272 | Cn1c(CO)cnc1SCc1ccc(F)cc1 | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cn1c3cnc15.c14ccc(F)cc1.C3O.S25.C24 |
11273 | Cn1c(CO)cnc1SCc1c(Cl)cccc1Cl | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(Cl)cccc1Cl.Cn1c3cnc15.C3O.S25.C24 |
11274 | Cn1c(CO)cnc1Sc1ncc(C(F)(F)F)cc1Cl | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c15ncc3cc1Cl.Cn1c2cnc14.C3(F)(F)F.C2O.S45 |
11275 | Cn1c(CO)cnc1SCC(=O)c1ccc(Cl)cc1 | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | Cn1c4cnc15.c13ccc(Cl)cc1.C2C3=O.C4O.S25 |
11276 | CCOC(=O)c1c(NC(=O)c2ccco2)sc2c1CC(C)CC2 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c18c6sc2c1CC(C)CC2.c17ccco1.C38=O.C47=O.CC5.O35.N46 |
11278 | Cn1c(CO)cnc1SCC(=O)c1ccc(F)cc1 | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cn1c4cnc15.c13ccc(F)cc1.C2C3=O.C4O.S25 |
11279 | COC(=O)C1CC(O)CN1C(=O)Nc1cccc(C(F)(F)F)c1 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C16CC(O)CN13.c15cccc7c1.C7(F)(F)F.C26=O.C34=O.CO2.N45 |
11280 | COC(=O)C1CC(O)CN1C(=O)Nc1ccc(Cl)c(Cl)c1 | [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15ccc(Cl)c(Cl)c1.C16CC(O)CN13.C26=O.C34=O.CO2.N45 |
11281 | CCOC(=O)CSc1ncc(C(F)(F)F)cc1Cl | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c16ncc5cc1Cl.C2(=O)C4.C5(F)(F)F.CC3.O23.S46 |
11283 | O=C(c1cc(Br)cc2c1OCC2)N1CCCCC1 | [O][=C][Branch1][P][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14cc(Br)cc2c1OCC2.N13CCCCC1.O=C34 |
11284 | CN(C)C(=O)c1cc(Br)cc2c1OCC2 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1] | c14cc(Br)cc2c1OCC2.CN3C.C34=O |
11285 | O=C(c1cc(Br)cc2c1OCC2)N1CCOCC1 | [O][=C][Branch1][P][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c14cc(Br)cc2c1OCC2.N13CCOCC1.O=C34 |
11286 | N#Cc1ccc(OCc2ccc3nonc3c2)cc1 | [N][#C][C][=C][C][=C][Branch1][S][O][C][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][C][=C][Ring1][P] | c16ccc2nonc2c1.N#Cc1ccc5cc1.O45.C46 |
11287 | O=C(Nc1cccc(Cl)c1)NC(CO)c1ccccc1 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15cccc(Cl)c1.c16ccccc1.C46CO.O=C23.N25.N34 |
11288 | COc1ccc(Cn2c(C)c(C)c(C#N)c2N)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][Branch1][C][C][=C][Branch1][C][C][C][Branch1][Ring1][C][#N][=C][Ring1][=Branch2][N][C][=C][Ring1][P] | n14c(C)c(C)c(C#N)c1N.c13ccc5cc1.CO3.C45 |
11289 | CC(C)(C)OC(=O)N1CCC(Nc2ncccn2)CC1 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=N] | N14CCC7CC1.c16ncccn1.CC5(C)C.C34=O.O35.N67 |
11290 | CCOC(=O)c1sc(COc2ccc3nonc3c2)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][S][C][O][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][=N][C][=Ring1][S][C] | c17ccc2nonc2c1.c18sc9nc1C.C48=O.CC5.O45.C69.O67 |
11292 | CCOC(=O)c1cnn(-c2ccc(Cl)cc2Cl)c1N | [C][C][O][C][=Branch1][C][=O][C][C][=N][N][Branch1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][C][=Ring1][=N][N] | c16ccc(Cl)cc1Cl.c15cnn6c1N.C35=O.CC4.O34 |
11293 | COC(=O)c1ccc(Oc2ccc(N)c(N)c2)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][O][C][=C][C][=C][Branch1][C][N][C][Branch1][C][N][=C][Ring1][Branch2][C][=C][Ring1][#C] | c15ccc(N)c(N)c1.c16ccc4cc1.C36=O.CO3.O45 |
11295 | Cc1ccn(-c2cc(O)c(-n3ccc(C)n3)cc2O)n1 | [C][C][C][=C][N][Branch2][Ring1][=Branch2][C][=C][C][Branch1][C][O][=C][Branch1][O][N][C][=C][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][=N][O][N][=Ring2][Ring1][Ring1] | c14cc(O)c5cc1O.Cc1ccn4n1.n15ccc(C)n1 |
11297 | Nc1cccc(-c2cn3c(n2)sc2ccccc23)c1 | [N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][Ring2][Ring1][C] | c14cn2c(n1)sc1ccccc12.Nc1cccc4c1 |
11298 | Cc1cc(NC(=O)c2ccc3ncsc3c2)no1 | [C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][S][C][Ring1][Branch1][=C][Ring1][=Branch2][=N][O][Ring1][P] | c16ccc2ncsc2c1.Cc1cc5no1.C46=O.N45 |
11299 | COc1ccc(-c2nc(COc3ccc4nonc4c3)no2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=N][C][Branch1][S][C][O][C][C][=C][C][=N][O][N][=C][Ring1][Branch1][C][=Ring1][=Branch2][=N][O][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c17ccc2nonc2c1.c16ccc9cc1.c19nc8no1.CO6.C58.O57 |
11300 | Cn1c(Oc2ccc(Cl)cc2Cl)nc(C#N)c1C#N | [C][N][C][Branch1][=C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][=N][C][Branch1][Ring1][C][#N][=C][Ring1][S][C][#N] | Cn1c3nc(C#N)c1C#N.c14ccc(Cl)cc1Cl.O34 |
11301 | Cn1nc(C(F)(F)F)c(CO)c1S(=O)(=O)c1ccc(F)cc1 | [C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][C][O][=C][Ring1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cn1nc2c3c1S(=O)(=O)c1ccc(F)cc1.C2(F)(F)F.C3O |
11302 | CCOC(=O)c1noc(C)c1C(=O)Nc1nc(C)cc(C)n1 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c15nc(C)cc(C)n1.c16noc(C)c17.C26=O.C37=O.CC4.O24.N35 |
11303 | CCOC(=O)c1noc(C)c1C(=O)Nc1cc(C)cc(C)n1 | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c15cc(C)cc(C)n1.c16noc(C)c17.C26=O.C37=O.CC4.O24.N35 |
11304 | CCOC(=O)c1nocc1C(=O)c1ccccc1F | [C][C][O][C][=Branch1][C][=O][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c16ccccc1F.c14nocc15.C24=O.C56=O.CC3.O23 |
11305 | COC(=O)c1scc2c(OC)cc(C(F)(F)F)nc12 | [C][O][C][=Branch1][C][=O][C][S][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=Ring1][#C][Ring1][N] | c15scc2c4cc6nc12.C6(F)(F)F.C35=O.CO3.O4C |
11306 | COc1cccc(C(=O)Nc2ccc(-c3csc(C)n3)cc2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][Ring1][N][=C][Ring2][Ring1][Branch1] | c15cccc7c1.c16ccc8cc1.c18csc(C)n1.C47=O.CO5.N46 |
11307 | N#Cc1nn(-c2cccc(C(F)(F)F)c2)c(=O)[nH]c1=O | [N][#C][C][=N][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][NH1][C][Ring1][P][=O] | N#Cc1nn4c(=O)[nH]c1=O.c14cccc3c1.C3(F)(F)F |
11309 | CCOC(=O)C1=C(C)NC(=O)CC1c1ccccc1F | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)C1=C(C)NC(=O)CC14.c14ccccc1F.CC3.O23 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.