ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
13142 | Cn1c(S(=O)(=O)Cc2ccccc2)nc2ccccc21 | [C][N][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cn1c(S(=O)(=O)C3)nc2ccccc21.c13ccccc1 |
13143 | O=S(=O)(Cc1ccc(Cl)cc1)c1nc2ccccc2[nH]1 | [O][=S][=Branch1][C][=O][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | O=S(=O)(C3)c1nc2ccccc2[nH]1.c13ccc(Cl)cc1 |
13149 | Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCCC(C)C1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1] | Cc1onc5c14.c15ccccc1Cl.N13CCCC(C)C1.C34=O |
13150 | Cc1onc(-c2ccccc2Cl)c1C(=O)NCc1ccccn1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1onc7c15.c17ccccc1Cl.c16ccccn1.C35=O.N34.C46 |
13151 | Cc1onc(-c2ccccc2Cl)c1C(=O)N1CCC(C)CC1 | [C][C][O][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Ring1][N][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | Cc1onc5c14.c15ccccc1Cl.N13CCC(C)CC1.C34=O |
13152 | COC(=O)C1=C(C)N(C)C(=O)NC1c1ccc(O)cc1 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Ring1][=Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | C2(=O)C1=C(C)N(C)C(=O)NC13.c13ccc(O)cc1.CO2 |
13153 | Cc1ccc2ccc(S(=O)(=O)n3ccnc3C)cc2c1 | [C][C][=C][C][=C][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | Cc1ccc2ccc(S(=O)(=O)n3ccnc3C)cc2c1 |
13154 | Cc1nc2ccccc2c(=O)n1-c1ccc(Br)cc1 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | Cc1nc2ccccc2c(=O)n13.c13ccc(Br)cc1 |
13155 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)c(F)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | C2(=O)C1=C(C)NC(=O)NC14.c14ccc(F)c(F)c1.CC3.O23 |
13156 | CC(C)(C)c1ccc(C(=O)NCc2ccccn2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c17ccc5cc1.c16ccccn1.CC7(C)C.C35=O.N34.C46 |
13157 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccc(F)cc1F | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | C2(=O)C1=C(C)NC(=O)NC14.c14ccc(F)cc1F.CC3.O23 |
13159 | CCOC(=O)C1=C(C)NC(=O)NC1c1cccc(C(F)(F)F)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | C2(=O)C1=C(C)NC(=O)NC15.c15cccc4c1.C4(F)(F)F.CC3.O23 |
13160 | COc1ccc(OCC(=O)NCc2ccc3c(c2)OCO3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c19ccc2c(c1)OCO2.c16ccc7cc1.C5C4=O.CO6.O57.N48.C89 |
13161 | COc1cc(NC(=O)Cc2ccccc2)nc(OC)n1 | [C][O][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][C] | c14cc6nc5n1.c17ccccc1.C3(=O)C7.CO4.N36.O5C |
13162 | COc1cc(NC(=O)CCc2ccccc2)nc(OC)n1 | [C][O][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Branch1][Ring1][O][C][=N][Ring2][Ring1][Ring1] | c14cc6nc5n1.c17ccccc1.C3(=O)CC7.CO4.N36.O5C |
13164 | COc1cccc(C(=O)Nc2ccc3oc(-c4ccncc4)nc3c2)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C][=C][Ring2][Ring1][Branch2] | c17ccc2oc9nc2c1.c16cccc8c1.c19ccncc1.C58=O.CO6.N57 |
13165 | O=c1oc2ccccc2cc1-c1nnc(-c2ccncc2)o1 | [O][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][#Branch2][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O] | O=c1oc2ccccc2cc13.c13nnc4o1.c14ccncc1 |
13166 | CCOC(=O)C1C(=O)N(C)C2(C)CC1c1cc(OC)ccc1O2 | [C][C][O][C][=Branch1][C][=O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][Ring1][=Branch2][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][Ring1][=N] | C16C(=O)N(C)C2(C)CC1c1cc5ccc1O2.C36=O.CC4.O34.O5C |
13168 | CC1(C)C(=O)OC(C(=O)c2ccccc2)C2(CCCCC2)C1=O | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][Ring2][Ring1][Branch1][=O] | CC1(C)C(=O)OC3C2(CCCCC2)C1=O.c14ccccc1.C34=O |
13169 | CC(=O)Oc1ccc(C2OC(=O)C(C)(C)C(=O)C23CCCCC3)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | C16OC(=O)C(C)(C)C(=O)C12CCCCC2.c15ccc6cc1.CC4=O.O45 |
13170 | COC(=O)C(CC(C)C)NC(=O)N1CCOCC1 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | C2(=O)C5CC(C)C.N14CCOCC1.C34=O.CO2.N35 |
13174 | CC(=O)c1ccc(Oc2c(F)c(F)nc(F)c2F)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][C][F][=C][Ring1][=Branch2][F][C][=C][Ring1][P] | c14c(F)c(F)nc(F)c1F.c15ccc3cc1.CC5=O.O34 |
13179 | CCCn1c(SCC(N)=O)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][=N][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c5nc2c1c(=O)[nH]c(=O)n2C.C3C(N)=O.CCC4.S35 |
13180 | CSc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1 | [C][S][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15nc2c(c(=O)[nH]c(=O)n2C)n13.c14ccc(Cl)cc1.CS5.C34 |
13183 | CC1=C(C(=O)Nc2ccccc2C)C(c2cccs2)NC(=O)N1 | [C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=Branch1][C][=O][N][Ring2][Ring1][=Branch1] | CC1=C(C3=O)C5NC(=O)N1.c14ccccc1C.c15cccs1.N34 |
13186 | COc1ccc(NC(=O)c2nn(C)cc2Br)cc1 | [C][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=N][N][Branch1][C][C][C][=C][Ring1][=Branch1][Br][C][=C][Ring1][S] | c14ccc5cc1.c16nn(C)cc1Br.C36=O.CO4.N35 |
13187 | Fc1ccccc1C1CC(c2ccccc2)=Nc2ncnn21 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][#C] | Fc1ccccc1C1CC(c2ccccc2)=Nc2ncnn21 |
13188 | CC(=O)N1CC2(C(C)C)CN(C(C)=O)CC(C(C)C)(C1)C2=O | [C][C][=Branch1][C][=O][N][C][C][Branch1][=Branch1][C][Branch1][C][C][C][C][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][C][Branch1][Ring2][C][Ring1][P][C][Ring1][S][=O] | N13CC25CN4CC6(C1)C2=O.CC3=O.C5(C)C.C4(C)=O.C6(C)C |
13189 | Cc1cc(C(F)(F)F)nn1CC(=O)N(C)C1CCCCC1 | [C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | Cc1cc5nn14.C13CCCCC1.C5(F)(F)F.C4C2=O.N23C |
13190 | Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCOCC3)nn12 | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][Ring2][Ring1][#Branch1][Ring1][=N] | Cc1cc6nc2cc5nn12.c16ccccc1.N14CCOCC1.C45=O |
13191 | Cc1cc(-c2ccccc2)nc2cc(C(=O)N3CCCC3)nn12 | [C][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=N][N][Ring2][Ring1][=Branch1][Ring1][N] | Cc1cc6nc2cc5nn12.c16ccccc1.N14CCCC1.C45=O |
13192 | COC(=O)CCSc1nccn1Cc1ccccc1 | [C][O][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16nccn14.c15ccccc1.C2(=O)CC3.CO2.S36.C45 |
13193 | O=C(CSc1nccn1Cc1ccccc1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c16nccn14.c15ccccc1.N12CCOCC1.O=C2C3.S36.C45 |
13194 | CC(C)(C)C(=O)Nc1ccc(C(=O)Nc2cccc(O)c2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][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] | c15ccc7cc1.c16cccc(O)c1.CC(C)(C)C3=O.C47=O.N35.N46 |
13195 | c1ccc(Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][#C][N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][C][C][=C][Ring2][Ring1][=Branch2] | c14nc5nc6n1.c1ccc7cc1.N15CCOCC1.N16CCOCC1.N47 |
13196 | CC1CCc2c(sc(NC(=O)c3ccn(C)n3)c2C(N)=O)C1 | [C][C][C][C][C][=C][Branch2][Ring1][N][S][C][Branch1][S][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][=C][Ring1][=C][C][Branch1][C][N][=O][C][Ring2][Ring1][Branch1] | CC1CCc2c(sc5c27)C1.c16ccn(C)n1.C46=O.C7(N)=O.N45 |
13197 | Cc1cc(C)n2cc(CSc3nc4ccccc4o3)nc2n1 | [C][C][C][=C][Branch1][C][C][N][C][=C][Branch1][S][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][N][=C][Ring1][S][N][=Ring2][Ring1][Branch1] | Cc1cc(C)n2cc6nc2n1.c17nc2ccccc2o1.C56.S57 |
13200 | O=C(Oc1ccnc2cc(Cl)ccc12)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][N][C][C][O][C][C][Ring1][=Branch1] | c15ccnc2cc(Cl)ccc12.N14CCOCC1.O=C34.O35 |
13201 | O=C(Oc1ccnc2cc(Cl)ccc12)N1CCCCC1 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][O][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c15ccnc2cc(Cl)ccc12.N14CCCCC1.O=C34.O35 |
13202 | CSc1nc2oc3c(c2c2nnnn12)CC(C)(C)OC3 | [C][S][C][=N][C][O][C][=C][Branch1][=N][C][=Ring1][Branch1][C][=N][N][=N][N][Ring1][N][Ring1][Branch1][C][C][Branch1][C][C][Branch1][C][C][O][C][Ring1][=C] | c14nc2oc3c(c2c2nnnn12)CC(C)(C)OC3.CS4 |
13203 | Cc1cc(C)n(CC(O)Cn2c3ccccc3c3ccccc32)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][Branch1][C][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=N][N][=Ring2][Ring1][#Branch1] | n15c2ccccc2c2ccccc21.Cc1cc(C)n4n1.C4C(O)C5 |
13207 | O=C(Oc1ccc2cc(Br)ccc2c1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring1][O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][C][Ring1][#Branch1][=C][Ring1][O][N][C][C][O][C][C][Ring1][=Branch1] | c15ccc2cc(Br)ccc2c1.N14CCOCC1.O=C34.O35 |
13208 | O=C(Nc1cccc(OC(=O)N2CCOCC2)c1)N1CCCCC1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][Branch1][=C][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1] | c18cccc7c1.N16CCOCC1.N15CCCCC1.O=C45.C36=O.N48.O37 |
13209 | O=C(Nc1ccc(OC(=O)N2CCOCC2)cc1)N1CCOCC1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | c18ccc7cc1.N16CCOCC1.N15CCOCC1.O=C45.C36=O.N48.O37 |
13210 | CCCc1noc2c1C(=O)C(C(=O)OC)C(C)(C)C2 | [C][C][C][C][=N][O][C][=C][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][=N] | c15noc2c1C(=O)C4C(C)(C)C2.CCC5.C34=O.O3C |
13211 | CCSc1nnc2c(n1)OC(c1ccco1)Nc1ccccc1-2 | [C][C][S][C][=N][N][=C][C][=Branch1][Ring2][=N][Ring1][=Branch1][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][P] | c14nnc2c(n1)OC5Nc1ccccc1-2.c15ccco1.CC3.S34 |
13213 | Cn1cc(Cl)c(C(=O)Nc2nc3ccccc3s2)n1 | [C][N][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][=N][Ring2][Ring1][C] | c15nc2ccccc2s1.Cn1cc(Cl)c6n1.C46=O.N45 |
13214 | CSc1nncc(-c2ccc(Br)cc2)n1 | [C][S][C][=N][N][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][=N][Ring1][=N] | c13nncc4n1.c14ccc(Br)cc1.CS3 |
13215 | COc1cc2c(cc1OC)C1(CCCC1)C(=O)OC2 | [C][O][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][O][C][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Ring1][#C] | c13cc2c(cc14)C1(CCCC1)C(=O)OC2.CO3.O4C |
13216 | COc1ccc(C2(C#N)CCC(OC(C)=O)CC2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][Branch1][Ring1][C][#N][C][C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][C][C][Ring1][N][C][=C][Ring2][Ring1][C][O][C] | C17(C#N)CCC4CC1.c15ccc7cc16.C3(C)=O.CO5.O34.O6C |
13217 | CCc1nnc(NC(=O)CSc2ccc(Cl)cc2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Ring1][P] | c17ccc(Cl)cc1.c16nnc5s1.C3(=O)C4.CC6.N35.S47 |
13218 | CCc1nnc(NC(=O)CSc2ccc(C)cc2)s1 | [C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][P] | c17ccc(C)cc1.c16nnc5s1.C3(=O)C4.CC6.N35.S47 |
13219 | COc1ccc(C2(C#N)CCC(=O)CC2)cc1OC | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][Ring1][C][#N][C][C][C][=Branch1][C][=O][C][C][Ring1][=Branch2][C][=C][Ring1][#C][O][C] | C15(C#N)CCC(=O)CC1.c13ccc5cc14.CO3.O4C |
13220 | CC(=O)Nc1nnc(CCS(=O)(=O)c2ccc(C)cc2)s1 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][S][Ring1][P] | C5CS(=O)(=O)c1ccc(C)cc1.c14nnc5s1.CC3=O.N34 |
13221 | O=S(=O)(NCC1OCCc2ccccc21)c1ccccc1 | [O][=S][=Branch1][C][=O][Branch1][P][N][C][C][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | C3C1OCCc2ccccc21.O=S4(=O)c1ccccc1.N34 |
13222 | CC(=O)Oc1ccc2c3c(ccc(C(C)=O)c13)CC2 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Branch1][S][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Ring1][=N][Ring1][=Branch2][C][C][Ring1][N] | c15ccc2c3c(ccc6c13)CC2.CC4=O.C6(C)=O.O45 |
13223 | O=C(c1cccc2cccc(O)c12)N1CCCCC1 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][O][Ring1][#Branch1][N][C][C][C][C][C][Ring1][=Branch1] | c14cccc2cccc(O)c12.N13CCCCC1.O=C34 |
13226 | CCOc1ccc(N2C(=O)c3ccccc3NC2(C)C)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | N16C(=O)c2ccccc2NC1(C)C.c15ccc6cc1.CC4.O45 |
13227 | CC(=O)c1ccc(NC(=O)CCC(=O)OC2CCC(C)CC2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c17ccc6cc1.C4(=O)CCC3=O.C15CCC(C)CC1.CC7=O.N46.O35 |
13228 | CC1=C(C(=O)OCC(C)C)C(c2ccccc2F)NC(=O)N1 | [C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][C][Branch1][C][C][C][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][=Branch1][C][=O][N][Ring2][Ring1][Branch1] | CC1=C(C3=O)C5NC(=O)N1.c15ccccc1F.C4C(C)C.O34 |
13229 | COc1ccc(C(O)c2nc3ccccc3s2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][O][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring1][P] | c15nc2ccccc2s1.c14ccc6cc1.C56O.CO4 |
13230 | CCN1CCOC(CC(=O)Nc2ccc(C)cc2)C1=O | [C][C][N][C][C][O][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][P][=O] | N15CCOC6C1=O.c14ccc(C)cc1.C6C3=O.CC5.N34 |
13231 | CCN1CCOC(CC(=O)Nc2ccc(Br)cc2)C1=O | [C][C][N][C][C][O][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][Ring1][P][=O] | N15CCOC6C1=O.c14ccc(Br)cc1.C6C3=O.CC5.N34 |
13232 | CCCn1c(C(O)c2ccc(OC)c(OC)c2)nc2ccccc21 | [C][C][C][N][C][Branch2][Ring1][Branch1][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n15c6nc2ccccc21.c17ccc3c4c1.CCC5.C67O.O3C.O4C |
13233 | COc1ccccc1NC(=O)CSc1nc(C)cc(C)n1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2] | c16nc(C)cc(C)n1.c13ccccc15.C2(=O)C4.CO3.N25.S46 |
13234 | CCN1CCOC(CC(=O)Nc2ccc(Cl)cc2)C1=O | [C][C][N][C][C][O][C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][P][=O] | N15CCOC6C1=O.c14ccc(Cl)cc1.C6C3=O.CC5.N34 |
13235 | CC(=O)Nc1ccc(NC(=O)CC2OCC3CCCCN3C2=O)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | C18OCC2CCCCN2C1=O.c16ccc7cc1.C5(=O)C8.CC4=O.N46.N57 |
13237 | CCOc1ccc(NC(=O)CC2OCC3CCCCN3C2=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][C][C][C][C][C][N][Ring1][=Branch1][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][Branch1] | C18OCC2CCCCN2C1=O.c16ccc7cc1.C4(=O)C8.CC5.O56.N47 |
13238 | COc1ccc(-n2c(C)nc3c(cnn3-c3ccccc3)c2=O)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][N][N][C][Branch1][C][C][=N][C][=C][Branch1][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][S][=O][C][=C][Ring2][Ring1][#Branch1] | n15c(C)nc2c(cnn26)c1=O.c14ccc5cc1.c16ccccc1.CO4 |
13239 | CCOC(=O)C1CC(=O)OC12CCOC(C)(C)C2 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch1][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2] | C15CC(=O)OC12CCOC(C)(C)C2.C35=O.CC4.O34 |
13240 | O=C1CC(c2csc(-c3ccccc3)n2)C2(CCCCC2)O1 | [O][=C][C][C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | O=C1CC4C2(CCCCC2)O1.c14csc5n1.c15ccccc1 |
13241 | O=C1CC(C(=O)N2CCOCC2)C2(CCCCC2)O1 | [O][=C][C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][C] | O=C1CC4C2(CCCCC2)O1.N13CCOCC1.C34=O |
13242 | COc1ccc(-c2nc3ccccc3[nH]c2=O)cc1 | [C][O][C][=C][C][=C][Branch1][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][C][Ring1][#Branch2][=O][C][=C][Ring1][P] | c15nc2ccccc2[nH]c1=O.c14ccc5cc1.CO4 |
13243 | Cc1cccnc1NC(=O)NC(C)(C(F)(F)F)C(F)(F)F | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][Branch1][C][F][F] | C4(C)(C(F)(F)F)C(F)(F)F.Cc1cccnc15.C23=O.N25.N34 |
13244 | O=S(=O)(c1ccccc1)c1ccc(-n2ccnc2)cc1 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | O=S(=O)(c1ccccc1)c1ccc3cc1.n13ccnc1 |
13245 | Cc1c(C#N)c2ccccc2n1CC(=O)NCc1cccs1 | [C][C][=C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1] | Cc1c(C#N)c2ccccc2n15.c16cccs1.C5C3=O.N34.C46 |
13246 | CC1(C)CC(=O)c2cc(C(N)=O)c(=O)n(-c3ccccc3)c2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][S][C][Ring2][Ring1][=Branch1] | CC1(C)CC(=O)c2cc4c(=O)n5c2C1.c15ccccc1.C4(N)=O |
13247 | CC1(C)CC(=O)c2cc(C(N)=O)c(=O)n(-c3ccc(Cl)cc3)c2C1 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Ring1][P][C][Ring2][Ring1][#Branch1] | CC1(C)CC(=O)c2cc4c(=O)n5c2C1.c15ccc(Cl)cc1.C4(N)=O |
13248 | O=c1c2nc3ccccc3n2c(=O)n2c1nc1ccccc12 | [O][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Ring1][=C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | O=c1c2nc3ccccc3n2c(=O)n2c1nc1ccccc12 |
13249 | NC(=O)c1cc2c(n(-c3ccccc3)c1=O)CCCC2=O | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=O][C][C][C][C][Ring1][#C][=O] | c14cc2c(n5c1=O)CCCC2=O.c15ccccc1.NC4=O |
13250 | COc1ccc(-n2c3c(cc(C(N)=O)c2=O)C(=O)CC(C)(C)C3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring2][C][N][C][=C][Branch1][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][=Branch2][=O][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][Ring1][S][C][=C][Ring2][Ring1][#Branch1] | n16c2c(cc5c1=O)C(=O)CC(C)(C)C2.c14ccc6cc1.C5(N)=O.CO4 |
13253 | CCOC(=O)c1cc2c(n(-c3ccc(C)cc3)c1=O)CCCC2=O | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][=N][=O][C][C][C][C][Ring1][S][=O] | c16cc2c(n7c1=O)CCCC2=O.c17ccc(C)cc1.C46=O.CC5.O45 |
13255 | CCOc1ccc(NC(=O)c2ccccc2N)cc1 | [C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring1][S] | c15ccc6cc1.c17ccccc1N.C37=O.CC4.O45.N36 |
13257 | Cc1nn(-c2ccccc2)c2sc(C(=O)NCc3ccco3)cc12 | [C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][C][Ring2][Ring1][#Branch1][=Ring1][=C] | Cc1nn8c2sc6cc12.c18ccccc1.c17ccco1.C46=O.N45.C57 |
13259 | CCOc1ccc(NC(=O)c2ccccc2NC(C)=O)cc1 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][C][=C][Ring2][Ring1][Ring1] | c16ccc7cc1.c19ccccc18.C39=O.C4(C)=O.CC5.O56.N37.N48 |
13260 | CCOC(=O)C1=C(C)NC(=O)NC1c1ccco1 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][Ring1][Branch2][C][=C][C][=C][O][Ring1][Branch1] | C2(=O)C1=C(C)NC(=O)NC14.c14ccco1.CC3.O23 |
13262 | COc1cc(=O)[nH]c(=O)n1C(=O)Cc1ccccc1 | [C][O][C][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c12cc(=O)[nH]c(=O)n1C(=O)C3.c13ccccc1.CO2 |
13264 | CCOC(=O)c1sc2nccc3c2c1N=CN3c1ccccc1 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][N][=C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17sc2nccc3c2c1N=CN36.c16ccccc1.C47=O.CC5.O45 |
13267 | CCc1cc2c(-n3nc(C)cc3C)ncnc2s1 | [C][C][C][=C][C][=C][Branch1][N][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][N][=C][N][=C][Ring1][=N][S][Ring1][S] | c14cc2c5ncnc2s1.n15nc(C)cc1C.CC4 |
13268 | c1cc(Nc2ncnc3sc4c(c23)CCCC4)ccn1 | [C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][=Branch2][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][Ring2] | c15ncnc2sc3c(c12)CCCC3.c1cc6ccn1.N56 |
13269 | COc1cccc(C(=O)Nc2c3c(nc4c2CCC4)CCCC3)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=Branch1][O][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][C][C][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | c17c2c(nc3c1CCC3)CCCC2.c16cccc8c1.C58=O.CO6.N57 |
13270 | CC(=O)Nc1ccc2oc(-c3ccccc3)nc2c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][Ring1][O][=C][Ring1][#C] | c15ccc2oc6nc2c1.c16ccccc1.CC4=O.N45 |
13271 | CC(C(O)c1ccccc1)N(C)C(=O)c1ccccc1Br | [C][C][Branch1][=N][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | c14ccccc1Br.c15ccccc1.CC3C5O.N23C.C24=O |
13273 | O=C(N1CCCC1)C(O)(c1ccccc1)c1ccccc1 | [O][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2C34O.c13ccccc1.c14ccccc1.N12CCCC1 |
13274 | O=C(c1cccs1)N1CCN(C(=O)c2cccs2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | N13CCN4CC1.c15cccs1.c16cccs1.O=C35.C46=O |
13275 | O=C(c1ccco1)N1CCCN(C(=O)c2ccco2)CC1 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][=C] | N13CCCN4CC1.c15ccco1.c16ccco1.O=C35.C46=O |
13276 | Cc1nnc(C)c2c(C)n(NC(=O)c3ccncc3)c(C)c12 | [C][C][=N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][N][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1][Ring1][S] | Cc1nnc(C)c2c(C)n(NC4=O)c(C)c12.c14ccncc1 |
13277 | COc1ccc(OC)c(-c2[nH]c3c(=O)n(C)c(=O)n(C)c3c2O)c1 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][O][C][NH1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][#Branch2][C][=Ring1][=N][O][=C][Ring2][Ring1][=Branch1] | c16[nH]c2c(=O)n(C)c(=O)n(C)c2c1O.c14ccc5c6c1.CO4.O5C |
13279 | CC(=O)c1ccc(S(=O)(=O)N2CCCCC2)cc1 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c14ccc(S3(=O)=O)cc1.N13CCCCC1.CC4=O |
13280 | O=C(c1sc2cc(F)ccc2c1Cl)N1CCOCC1 | [O][=C][Branch2][Ring1][C][C][S][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=Ring1][#Branch2][Cl][N][C][C][O][C][C][Ring1][=Branch1] | c14sc2cc(F)ccc2c1Cl.N13CCOCC1.O=C34 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.