ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
2140 | CNC(=O)c1c(NC(=O)c2cccs2)sc2c1CCCC2 | [C][N][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][C][=C][Ring1][=N][C][C][C][C][Ring1][=Branch1] | c17c5sc2c1CCCC2.c16cccs1.C37=O.C46=O.CN3.N45 |
2141 | COC(=O)c1c(NC(=O)c2cccs2)sc(C(C)=O)c1C | [C][O][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][S][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][S][C] | c18c5sc7c1C.c16cccs1.C38=O.C46=O.C7(C)=O.CO3.N45 |
2142 | O=C(Nc1c(-c2ccccc2)nc2ccccn12)c1ccco1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][C][=C][C][=C][N][Ring1][#C][Ring1][=Branch1][C][=C][C][=C][O][Ring1][Branch1] | c14c6nc2ccccn12.c16ccccc1.c15ccco1.O=C35.N34 |
2143 | O=C(Nc1ccc(Oc2ccccc2)cc1)C1CCCO1 | [O][=C][Branch2][Ring1][Branch1][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=N][C][C][C][C][O][Ring1][Branch1] | c16ccc4cc1.c15ccccc1.C17CCCO1.O=C37.N36.O45 |
2145 | CCOc1ccc(C(=O)Nc2ccc(C)cn2)cc1 | [C][C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=N][Ring1][#Branch1][C][=C][Ring1][S] | c15ccc7cc1.c16ccc(C)cn1.C37=O.CC4.O45.N36 |
2147 | O=C(c1ccccc1F)N1CCN(C(=O)c2ccccc2F)CC1 | [O][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C] | c15ccccc1F.N13CCN4CC1.c16ccccc1F.O=C35.C46=O |
2148 | CC(=O)Oc1ccccc1OC(C)c1nn(C(C)=O)c2ccccc12 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][N][Ring1][=Branch1] | c17nn(C(C)=O)c2ccccc12.c15ccccc16.CC3=O.C47C.O35.O46 |
2151 | CC(=O)c1cc(C#N)c(SCC(=O)Nc2cccc(C)c2)nc1C | [C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][=C][Ring2][Ring1][Ring2][C] | c16cc(C#N)c7nc1C.c15cccc(C)c1.C4C3=O.CC6=O.S47.N35 |
2153 | CC1(C)CC(=O)c2cnc(NC(=O)CCc3ccccc3)nc2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][P][C][Ring2][Ring1][#Branch1] | CC1(C)CC(=O)c2cnc5nc2C1.c16ccccc1.C4(=O)CC6.N45 |
2154 | CCNC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1 | [C][C][N][C][=Branch1][C][=O][C][=C][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][S][Ring1][#C] | c16cc2c(C)nn7c2s1.c17ccccc1.C46=O.CC5.N45 |
2155 | Cc1cccc(NC(=O)c2sc3nc(C)cc(C)c3c2N)n1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=Ring1][O][N][=N][Ring2][Ring1][Branch1] | c16sc2nc(C)cc(C)c2c1N.Cc1cccc5n1.C46=O.N45 |
2156 | O=C(CSc1nc2ccccc2o1)Nc1ncccn1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | c16nc2ccccc2o1.c15ncccn1.O=C3C4.S46.N35 |
2157 | CSc1nsc(SC)c1NC(=O)N1CCOCC1 | [C][S][C][=N][S][C][Branch1][Ring1][S][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c15nsc6c14.N13CCOCC1.C23=O.CS5.S6C.N24 |
2158 | Cc1ccccc1Nc1nc2nonc2n2nnnc12 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][N][=N][N][=C][Ring1][N][Ring1][Branch1] | c13nc2nonc2n2nnnc12.Cc1ccccc14.N34 |
2159 | Cc1cccc(NC(=O)CSc2nnc(C(F)(F)F)n2C)c1C | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][C] | Cc1cccc5c1C.c17nnc6n1C.C3(=O)C4.C6(F)(F)F.N35.S47 |
2160 | N#CC1C(=O)NC(c2cccs2)CC1c1cccs1 | [N][#C][C][C][=Branch1][C][=O][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | N#CC1C(=O)NC3CC14.c13cccs1.c14cccs1 |
2161 | COc1cnc(NS(=O)(=O)c2ccc(N)cc2)nc1 | [C][O][C][=C][N][=C][Branch2][Ring1][Ring2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][=C][Ring1][P] | S4(=O)(=O)c1ccc(N)cc1.c13cnc5nc1.CO3.N45 |
2164 | CC(=O)Oc1ccc(-c2nc3c(C)cccc3c(=O)o2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][=N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][Ring1][N][C][=C][Ring2][Ring1][C] | c16nc2c(C)cccc2c(=O)o1.c15ccc6cc1.CC4=O.O45 |
2165 | CCN(CC)c1ccc(-c2nnc(-c3ccncc3)o2)cc1 | [C][C][N][Branch1][Ring1][C][C][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P] | c16ccc7cc1.c17nnc8o1.c18ccncc1.N456.CC4.C5C |
2166 | FC(F)(F)c1nnc2ccc(N3CCCCCC3)nn12 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][#Branch2][N][C][C][C][C][C][C][Ring1][#Branch1][=N][N][Ring1][S][Ring1][=N] | c15nnc2ccc4nn12.N14CCCCCC1.FC5(F)F |
2167 | CCOC(=O)c1[nH]c(C)c(C(=O)CC(C)C)c1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][=Ring1][N][C] | c14[nH]c(C)c5c1C.C5(=O)CC(C)C.C24=O.CC3.O23 |
2168 | CCOC(=O)c1[nH]c(COC(C)=O)c(CC)c1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][Branch2][C][O][C][Branch1][C][C][=O][=C][Branch1][Ring1][C][C][C][=Ring1][N][C] | c16[nH]c7c8c1C.C26=O.C3(C)=O.CC4.O24.C57.O35.C8C |
2169 | O=C(NCc1cccnc1)c1cccc(S(=O)(=O)N2CCCC2)c1 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C] | c16cccc(S5(=O)=O)c1.c17cccnc1.N15CCCC1.O=C36.N34.C47 |
2170 | FC(F)(F)c1nnc2ccc(N3CCCCC3)nn12 | [F][C][Branch1][C][F][Branch1][C][F][C][=N][N][=C][C][=C][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring1][#C][Ring1][N] | c15nnc2ccc4nn12.N14CCCCC1.FC5(F)F |
2171 | CN1C(=O)C(O)(CC(=O)c2ccccc2O)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][#C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | CN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccccc1O |
2175 | Cc1[nH]c(=O)c(C#N)c(-c2ccc(Cl)cc2)c1C | [C][C][NH1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][=C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][S][C] | Cc1[nH]c(=O)c(C#N)c3c1C.c13ccc(Cl)cc1 |
2177 | COC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | S4(=O)(=O)c1ccccc1.C15CCN4CC1.C35=O.CO3 |
2179 | Cc1cc(C)n(S(=O)(=O)c2ccc(F)cc2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][S] | Cc1cc(C)n(S(=O)(=O)c2ccc(F)cc2)n1 |
2182 | COc1ccc(S(=O)(=O)N2CC(C)CC(C)C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Branch1][C][C][C][Ring1][Branch2][C][=C][Ring1][P] | c13ccc(S4(=O)=O)cc1.N14CC(C)CC(C)C1.CO3 |
2186 | CCOC(=O)c1[nH]c(=O)[nH]c1Cn1nc(C)cc1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C] | c14[nH]c(=O)[nH]c16.n15nc(C)cc1C.C24=O.CC3.O23.C56 |
2188 | CC1(O)N(Cc2ccccc2)C(=O)OC12CCCCC2 | [C][C][Branch1][C][O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][=C][C][C][C][C][C][Ring1][=Branch1] | CC1(O)N3C(=O)OC12CCCCC2.c14ccccc1.C34 |
2189 | O=C(COc1ccc(F)cc1)n1nnc2ccccc21 | [O][=C][Branch1][=C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=C(C3)n1nnc2ccccc21.c14ccc(F)cc1.O34 |
2191 | O=S1(=O)N=C(N2CCCc3ccccc32)c2ccccc21 | [O][=S][=Branch1][C][=O][N][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | O=S1(=O)N=C(N2CCCc3ccccc32)c2ccccc21 |
2192 | CCOC(=O)CN(C1=NS(=O)(=O)c2ccccc21)c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][N][Branch2][Ring1][Ring2][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | N56C1=NS(=O)(=O)c2ccccc21.c16ccccc1.C3(=O)C5.CC4.O34 |
2193 | Cc1nc2ccccn2c1C(=O)NC(C)c1ccccc1 | [C][C][N][=C][C][=C][C][=C][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1nc2ccccn2c15.c16ccccc1.C35=O.C46C.N34 |
2194 | Cc1cc(C)n(-c2ccccc2F)c(=O)c1C(N)=O | [C][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][=Ring1][#C][C][Branch1][C][N][=O] | Cc1cc(C)n4c(=O)c13.c14ccccc1F.C3(N)=O |
2195 | COC(=O)C1CCCN1S(=O)(=O)c1ccc2ccccc2c1 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | S4(=O)(=O)c1ccc2ccccc2c1.C15CCCN14.C35=O.CO3 |
2197 | COc1cccc(-c2nnc(-c3ccc(OC)c(OC)c3)o2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=N][N][=C][Branch1][P][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][Ring1][#C][=C][Ring2][Ring1][Branch1] | c18ccc5c6c1.c14cccc7c1.c17nnc8o1.CO4.O5C.O6C |
2198 | Cc1cccc(C)c1N(CC(=O)NCc1cccnc1)S(C)(=O)=O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cccc(C)c16.c17cccnc1.C3C2=O.S5(C)(=O)=O.N356.N24.C47 |
2199 | Cc1cccc(C)c1N(CC(=O)N1CCCCC1)S(C)(=O)=O | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1cccc(C)c15.N12CCCCC1.C3C2=O.S4(C)(=O)=O.N345 |
2200 | O=C(c1cccc(S(=O)(=O)N2CCCCC2)c1)N1CCCCC1 | [O][=C][Branch2][Ring1][#Branch2][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1] | c15cccc(S4(=O)=O)c1.N14CCCCC1.N13CCCCC1.O=C35 |
2201 | Fc1ccc(-c2csc(N3CCOCC3)n2)cc1 | [F][C][=C][C][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P] | Fc1ccc5cc1.c15csc4n1.N14CCOCC1 |
2202 | CC(=O)Oc1ccc2c(=O)oc(-c3ccccc3)nc2c1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][C][=O][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][=N][=C][Ring1][P] | c15ccc2c(=O)oc6nc2c1.c16ccccc1.CC4=O.O45 |
2204 | O=S(=O)(NCc1cccnc1)c1cc(Cl)ccc1Cl | [O][=S][=Branch1][C][=O][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl] | O=S3(=O)c1cc(Cl)ccc1Cl.c14cccnc1.N23.C24 |
2205 | CCOC(=O)N1CCN(S(=O)(=O)c2ccc(C)cc2)C1 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C] | S6(=O)(=O)c1ccc(C)cc1.N14CCN6C1.C34=O.CC5.O35 |
2206 | C=CCN1C(=O)OC(C)(CCC=C(C)C)C1(C)O | [C][=C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][=Branch2][C][C][C][=C][Branch1][C][C][C][C][Ring1][=N][Branch1][C][C][O] | N13C(=O)OC4(C)C1(C)O.C4CC=2.C=CC3.C=2(C)C |
2207 | CC1(C)OC(=O)N(CCN2C(=O)OC(C)(C)C2(C)O)C1(C)O | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][Branch1][C][C][O][C][Ring2][Ring1][Ring1][Branch1][C][C][O] | CC1(C)OC(=O)N3C1(C)O.N14C(=O)OC(C)(C)C1(C)O.C3C4 |
2208 | O=C(NCc1ccco1)c1ccccc1C(=O)c1ncc[nH]1 | [O][=C][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=N][C][=C][NH1][Ring1][Branch1] | c15ccccc16.c17ccco1.c14ncc[nH]1.O=C25.C46=O.N23.C37 |
2209 | CCOC(=O)c1[nH]c(C)c(C(=O)Cc2ccccc2)c1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][#C][C] | c15[nH]c(C)c6c1C.c17ccccc1.C6(=O)C7.C35=O.CC4.O34 |
2210 | O=C1CCN(C(=O)c2cccs2)c2ccccc21 | [O][=C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | O=C1CCN3c2ccccc21.c14cccs1.C34=O |
2213 | CCOC(=O)c1[nH]c(C)c(C(=O)c2ccccc2)c1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=C][C] | c15[nH]c(C)c6c1C.c17ccccc1.C35=O.C67=O.CC4.O34 |
2217 | O=c1[nH]cc(-n2c(=O)c3ccccc3c3ccccc3c2=O)c(=O)[nH]1 | [O][=C][NH1][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | n14c(=O)c2ccccc2c2ccccc2c1=O.O=c1[nH]cc4c(=O)[nH]1 |
2218 | Cc1cc2ncn(CC(=O)N3CCOCC3)c2cc1C | [C][C][=C][C][N][=C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=Ring1][=C][C][=C][Ring2][Ring1][C][C] | Cc1cc2ncn5c2cc1C.N14CCOCC1.C5C4=O |
2219 | Cc1ccc(S(=O)(=O)N2CCN(S(C)(=O)=O)C2C(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][Ring1][=Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc(S3(=O)=O)cc1.N13CCN4C15.S4(C)(=O)=O.C5(C)C |
2222 | CC(=O)Oc1ccc(C(=O)Nc2ccccc2F)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring1][S] | c15ccc7cc1.c16ccccc1F.CC3=O.C47=O.O35.N46 |
2224 | CC(=O)Oc1ccc(C(=O)Nc2cc(C)cc(C)c2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring1][P] | c16cc(C)cc(C)c1.c15ccc7cc1.CC3=O.C47=O.O35.N46 |
2227 | CC(=O)Oc1ccc(C(=O)Nc2c(C)cccc2C)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring1][P] | c16c(C)cccc1C.c15ccc7cc1.CC3=O.C47=O.O35.N46 |
2228 | CCc1cccc(C)c1NC(=O)c1ccc(OC(C)=O)cc1 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c17cccc(C)c15.c16ccc4cc1.C36=O.C2(C)=O.CC7.N35.O24 |
2229 | CC(=O)Oc1ccc(C(=O)Nc2cccc(C)c2C)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring1][P] | c16cccc(C)c1C.c15ccc7cc1.CC3=O.C47=O.O35.N46 |
2232 | COc1ccc(Cl)cc1NC(=O)c1ccc(OC(C)=O)cc1 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c14ccc(Cl)cc16.c17ccc5cc1.C37=O.C2(C)=O.CO4.N36.O25 |
2234 | CCN(Cc1ccccc1)C(=O)c1ccc(OC(C)=O)cc1 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c17ccc4cc1.c18ccccc1.N356.C37=O.C2(C)=O.CC5.C68.O24 |
2235 | CC(=O)Oc1ccc(C(=O)N2CCN(c3ccc(F)cc3)CC2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Branch1] | c16ccc8cc1.N15CCN7CC1.c17ccc(F)cc1.CC4=O.C58=O.O46 |
2236 | CC(=O)Oc1ccc(C(=O)N2CCc3ccccc3C2)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][C] | N15CCc2ccccc2C1.c16ccc7cc1.CC4=O.C57=O.O46 |
2238 | CCOC(=O)C1CCN(C(=O)c2ccc(OC(C)=O)cc2)CC1 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C18CCN5CC1.c19ccc7cc1.C38=O.C59=O.C4(C)=O.CC6.O36.O47 |
2239 | CCc1ccccc1NC(=O)c1ccc(OC(C)=O)cc1 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2] | c17ccccc15.c16ccc4cc1.C36=O.C2(C)=O.CC7.N35.O24 |
2241 | CCc1ccc(NC(=O)c2ccc(OC(C)=O)cc2)cc1 | [C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c18ccc6cc1.c17ccc5cc1.C47=O.C3(C)=O.CC8.N46.O35 |
2242 | CCn1c(=O)c2c(c3ccccc31)OCCN=C2C | [C][C][N][C][=Branch1][C][=O][C][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][O][C][C][N][=C][Ring1][=N][C] | n14c(=O)c2c(c3ccccc31)OCCN=C2C.CC4 |
2243 | COC(=O)c1ccc(N2Cc3ccc(OC)c(OC)c3C2=O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Ring1][=N][=O][C][=C][Ring2][Ring1][Ring2] | N18Cc2ccc5c6c2C1=O.c17ccc8cc1.C47=O.CO4.O5C.O6C |
2244 | O=c1[nH]c(=O)n(Cc2ccccc2)c2ncn(Cc3ccccc3)c12 | [O][=C][NH1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Branch2][=Ring1][N] | O=c1[nH]c(=O)n4c2ncn5c12.c16ccccc1.c17ccccc1.C46.C57 |
2245 | O=C(Nc1cccc2cccnc12)c1cccs1 | [O][=C][Branch1][S][N][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | c14cccc2cccnc12.c15cccs1.O=C35.N34 |
2246 | O=S(=O)(NCc1ccco1)c1ccc2ccccc2c1 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | O=S4(=O)c1ccc2ccccc2c1.c15ccco1.N34.C35 |
2247 | COCc1cc(C)nc2sc(C(=O)Nc3ccccc3)c(N)c12 | [C][O][C][C][=C][C][Branch1][C][C][=N][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][N][C][Ring2][Ring1][Ring2][=Ring1][#C] | c18cc(C)nc2sc7c(N)c12.c16ccccc1.C47=O.CO5.C58.N46 |
2249 | Cc1cc2c(c(Sc3ccccc3)n1)C(=O)OC2 | [C][C][=C][C][=C][Branch1][S][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][C][=Branch1][C][=O][O][C][Ring1][#C] | Cc1cc2c(c4n1)C(=O)OC2.c15ccccc1.S45 |
2254 | CSc1nc(N)nc(SCC(=O)c2ccccc2)c1C#N | [C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][#C][S][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][#N] | c15nc(N)nc6c1C#N.c14ccccc1.C3C4=O.CS5.S36 |
2255 | O=C(CSc1nc2ccccc2[nH]1)Nc1ncccn1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | c16nc2ccccc2[nH]1.c15ncccn1.O=C3C4.S46.N35 |
2257 | Cc1ccc(OCC(=O)Nc2ccc(Cl)cn2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | Cc1ccc5cc1.c16ccc(Cl)cn1.C4C3=O.O45.N36 |
2258 | COc1ccc(CSc2nnc(C)s2)cc1F | [C][O][C][=C][C][=C][Branch1][=N][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][=C][Ring1][=C][F] | c13ccc5cc1F.c16nnc(C)s1.CO3.C45.S46 |
2259 | Cc1csc(NC(=O)c2ccc(Br)cc2)n1 | [C][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][#C] | c15ccc(Br)cc1.Cc1csc4n1.C35=O.N34 |
2261 | O=C(NCC(O)c1ccccc1)c1cccc(Cl)c1 | [O][=C][Branch1][#C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | c14cccc(Cl)c1.c15ccccc1.C3C5O.O=C24.N23 |
2262 | CN(CCOC(=O)c1ccccc1)C1=NS(=O)(=O)c2ccccc21 | [C][N][Branch1][S][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | CN5C1=NS(=O)(=O)c2ccccc21.c16ccccc1.C5C4.C36=O.O34 |
2263 | Cc1cc(=O)oc(C)c1C(=O)OCC(=O)c1ccccc1 | [C][C][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][=C][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(=O)oc(C)c14.c15ccccc1.C3C5=O.C24=O.O23 |
2264 | COc1ccc(OC)c(S(=O)(=O)c2ccc(C)cc2)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c13ccc4c(S(=O)(=O)c2ccc(C)cc2)c1.CO3.O4C |
2266 | COC(=O)C(NS(=O)(=O)c1ccccc1)C(C)C | [C][O][C][=Branch1][C][=O][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | S4(=O)(=O)c1ccccc1.C2(=O)C3C(C)C.CO2.N34 |
2267 | Cc1cc(C)c(C#N)c(SCc2ccccn2)n1 | [C][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][Branch1][O][S][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][P] | Cc1cc(C)c(C#N)c5n1.c14ccccn1.S35.C34 |
2268 | CC(C)Oc1ccccc1NC(=O)c1cccs1 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c14ccccc15.c16cccs1.CC3C.C26=O.O34.N25 |
2269 | O=C(CSc1nc2ccccc2[nH]1)c1ccccc1 | [O][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nc2ccccc2[nH]1.c14ccccc1.O=C4C3.S35 |
2270 | O=C1CN=C(c2ccc(F)cc2)c2oc3ccccc3c2N1 | [O][=C][C][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][Ring2][Ring1][Branch1] | O=C1CN=C(c2ccc(F)cc2)c2oc3ccccc3c2N1 |
2273 | CC(=O)c1cc(C#N)c(SCc2ccccc2F)nc1C | [C][C][=Branch1][C][=O][C][=C][C][Branch1][Ring1][C][#N][=C][Branch1][N][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][=C][Ring1][P][C] | c14cc(C#N)c6nc1C.c15ccccc1F.CC4=O.S36.C35 |
2275 | CCOC(=O)c1cc(C(=O)NCc2ccccc2)c(=O)[nH]c1C | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][C][=Ring1][P][C] | c17cc8c(=O)[nH]c1C.c19ccccc1.C37=O.C48=O.CC5.O35.N46.C69 |
2277 | O=C(CSc1nnc2c(n1)[nH]c1ccccc12)N1CCCCC1 | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1] | c15nnc2c(n1)[nH]c1ccccc12.N13CCCCC1.O=C3C4.S45 |
2278 | O=C(CSc1nnc2c(n1)[nH]c1ccccc12)N(CCO)CCO | [O][=C][Branch2][Ring1][Branch2][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][Branch1][Ring2][C][C][O][C][C][O] | c17nnc2c(n1)[nH]c1ccccc12.O=C3C6.N345.C4CO.C5CO.S67 |
2279 | CSc1nc(N)nc(SCc2c(F)cccc2Cl)c1C#N | [C][S][C][=N][C][Branch1][C][N][=N][C][Branch1][#C][S][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=C][Ring1][P][C][#N] | c15nc(N)nc6c1C#N.c14c(F)cccc1Cl.CS5.S36.C34 |
2280 | CC(C)(C)NC(=O)CSc1nc(-c2cccs2)ccc1C#N | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][C][=C][Ring1][O][C][#N] | c16nc7ccc1C#N.c17cccs1.CC4(C)C.C3(=O)C5.N34.S56 |
2281 | NC(=O)CNC(=O)COc1ccc(Cl)cc1Cl | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl] | c14ccc(Cl)cc1Cl.NC(=O)C5.C2(=O)C3.N25.O34 |
2285 | CC(=O)Nc1ccc(NC(C)=O)c(NC2OCC(O)C(O)C2O)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][Branch1][P][N][C][O][C][C][Branch1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O][=C][Ring2][Ring1][Ring2] | C18OCC(O)C(O)C1O.c15ccc6c7c1.CC3=O.C4(C)=O.N35.N46.N78 |
2287 | Fc1ccccc1Nc1nc2nonc2nc1N1CCOCC1 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][C][=N][O][N][=C][Ring1][Branch1][N][=C][Ring1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c13nc2nonc2nc14.Fc1ccccc15.N14CCOCC1.N35 |
2288 | COC(=O)C1CC(=O)N(c2ccc(Br)cc2)C1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][=N] | C14CC(=O)N5C1.c15ccc(Br)cc1.C34=O.CO3 |
2293 | CC(=O)OC(C(=O)c1ccccc1)c1ccccc1 | [C][C][=Branch1][C][=O][O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14ccccc1.c15ccccc1.C35C4=O.CC2=O.O23 |
2294 | CCOC(=O)c1sc(NC(=O)c2ccccc2)nc1C | [C][C][O][C][=Branch1][C][=O][C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][=C][C] | c17sc6nc1C.c18ccccc1.C37=O.C48=O.CC5.O35.N46 |
2296 | COC(=O)CCC(=O)Nc1cccc(Br)c1 | [C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | C2(=O)CCC3=O.c14cccc(Br)c1.CO2.N34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.