ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
5218 | COc1ccc(S(=O)(=O)Nc2ccccc2C)c2cccnc12 | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | c13ccc(S4(=O)=O)c2cccnc12.c15ccccc1C.CO3.N45 |
5219 | Cc1cccn2cc(-c3cccc(NC(=O)c4cccnc4)c3)nc12 | [C][C][=C][C][=C][N][C][=C][Branch2][Ring1][Branch2][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][N][=C][Ring2][Ring1][Branch2][Ring2][Ring1][Ring2] | Cc1cccn2cc8nc12.c18cccc6c1.c17cccnc1.C57=O.N56 |
5220 | COc1ccc(C(=O)Nc2cc(C)c(O)c(C)c2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c15cc(C)c(O)c(C)c1.c14ccc6cc1.C36=O.CO4.N35 |
5221 | COc1cc(C(=O)Nc2cc(C)c(O)c(C)c2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][Branch1][C][O][C][Branch1][C][C][=C][Ring1][=Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][O][C] | c14cc8cc5c16.c17cc(C)c(O)c(C)c1.C38=O.CO4.N37.O5C.O6C |
5223 | CN(C(=O)Nc1ccccc1)c1c2c(nn1C)CCCC2 | [C][N][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2] | c15c2c(nn1C)CCCC2.c16ccccc1.CN35.C34=O.N46 |
5224 | CN(c1c2c(nn1C)CCCC2)S(=O)(=O)c1ccc(Cl)cc1 | [C][N][Branch1][P][C][=C][C][=Branch1][=Branch1][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c14c2c(nn1C)CCCC2.S3(=O)(=O)c1ccc(Cl)cc1.CN34 |
5225 | Cc1cc(N)n(-c2ccc(OC(F)(F)F)cc2)n1 | [C][C][C][=C][Branch1][C][N][N][Branch2][Ring1][Ring2][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][=Ring1][P] | Cc1cc(N)n4n1.c14ccc3cc1.O3C(F)(F)F |
5226 | CCOC(=O)c1nnn(-c2nc(OC)nc(N3CCCCC3)n2)c1C | [C][C][O][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][#Branch1][C][=N][C][Branch1][Ring1][O][C][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=N][Ring1][=C][C][=Ring2][Ring1][Ring1][C] | c19nc6nc7n1.c18nnn9c1C.N17CCCCC1.C48=O.CC5.O45.O6C |
5227 | Cc1ccc(S(=O)(=O)N2CCCC(C(F)(F)F)C2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(S3(=O)=O)cc1.N13CCCC4C1.C4(F)(F)F |
5228 | COc1cc(NC(=O)c2ccc(F)cc2F)cc(-n2cnnn2)c1 | [C][O][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c14cc5cc7c1.c16ccc(F)cc1F.n17cnnn1.C36=O.CO4.N35 |
5229 | O=C1CCCCCN1CSc1nc2ccccc2o1 | [O][=C][C][C][C][C][C][N][Ring1][#Branch1][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c14nc2ccccc2o1.O=C1CCCCCN13.C3S4 |
5232 | CC1(C)C(=O)OC(C(=O)c2ccc(Cl)cc2)C(C)(C)C1=O | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | CC1(C)C(=O)OC3C(C)(C)C1=O.c14ccc(Cl)cc1.C34=O |
5233 | CN(C)c1ccc(C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1 | [C][N][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][C] | C14OC(=O)C(C)(C)C(=O)C1(C)C.c13ccc4cc1.CN3C |
5234 | Cc1ccc(C(=O)C2OC(=O)C(C)(C)C(=O)C2(C)C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][Ring1][#Branch2][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring2] | C13OC(=O)C(C)(C)C(=O)C1(C)C.Cc1ccc4cc1.C34=O |
5236 | Cc1ccc(S(=O)(=O)Nc2ccc(Oc3cccnc3)nc2)cc1 | [C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc(S6(=O)=O)cc1.c17ccc4nc1.c15cccnc1.N67.O45 |
5238 | Cc1ccc(C)c(OC2=NS(=O)(=O)c3ccccc32)c1 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][O][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][Ring1] | O4C1=NS(=O)(=O)c2ccccc21.Cc1ccc(C)c4c1 |
5239 | COCc1cc(C)nc(SCC(=O)NCc2ccccc2)c1C#N | [C][O][C][C][=C][C][Branch1][C][C][=N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Ring1][C][#N] | c17cc(C)nc9c1C#N.c18ccccc1.C6C3=O.CO4.C47.S69.N35.C58 |
5240 | COCc1cc(C)nc2sc3c(c12)NC(c1cccs1)NC3=O | [C][O][C][C][=C][C][Branch1][C][C][=N][C][S][C][=C][Branch1][=Branch1][C][Ring1][#Branch2][=Ring1][Branch1][N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][Ring1][N][=O] | c15cc(C)nc2sc3c(c12)NC6NC3=O.c16cccs1.CO4.C45 |
5241 | Cc1cc(C)n(-c2ccccc2Cl)c(=O)c1C(N)=O | [C][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][=Ring1][#C][C][Branch1][C][N][=O] | Cc1cc(C)n4c(=O)c13.c14ccccc1Cl.C3(N)=O |
5242 | CCC1CCCCN1S(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O | [C][C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][=Branch1][C][=O][NH1][C][Ring1][Branch2][=O] | S2(=O)(=O)c1c(C)[nH]c(=O)[nH]c1=O.C13CCCCN12.CC3 |
5244 | CCC(=O)N1CCN(c2cc(Cl)c(C#N)cc2F)CC1 | [C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][P][C][=C][C][Branch1][C][Cl][=C][Branch1][Ring1][C][#N][C][=C][Ring1][=Branch2][F][C][C][Ring1][S] | c14cc(Cl)c(C#N)cc1F.N13CCN4CC1.CCC3=O |
5246 | O=C(Nc1ccc(NC(=O)c2cccs2)cc1Cl)c1ccco1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][Cl][C][=C][C][=C][O][Ring1][Branch1] | c15ccc6cc1Cl.c18cccs1.c17ccco1.O=C37.C48=O.N35.N46 |
5247 | CC(=O)Nc1ccc(C(F)(F)F)cc1Br | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Br] | c13ccc4cc1Br.C4(F)(F)F.CC2=O.N23 |
5248 | Cn1ncc(SCc2ccccc2)c(Cl)c1=O | [C][N][N][=C][C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Cl][C][Ring1][#C][=O] | Cn1ncc5c(Cl)c1=O.c14ccccc1.S35.C34 |
5249 | Cn1ncc(S(=O)(=O)Cc2ccccc2)c(Cl)c1=O | [C][N][N][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][C][Cl][C][Ring1][P][=O] | Cn1ncc(S(=O)(=O)C3)c(Cl)c1=O.c13ccccc1 |
5250 | N#CCc1ncc(-c2cc3cc(Br)ccc3oc2=O)s1 | [N][#C][C][C][=N][C][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][O][C][Ring1][O][=O][S][Ring1][P] | c15cc2cc(Br)ccc2oc1=O.c14ncc5s1.N#CC4 |
5252 | CSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 | [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][C][=C][C][=C][Ring1][=Branch1] | c15nc2c(c(=O)[nH]c(=O)n2C)n13.c14ccccc1.C3CC4.CS5 |
5253 | CCSc1nc2c(c(=O)[nH]c(=O)n2C)n1CCCc1ccccc1 | [C][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][C][=C][C][=C][Ring1][=Branch1] | c16nc2c(c(=O)[nH]c(=O)n2C)n14.c15ccccc1.C4CC5.CC3.S36 |
5254 | C=CCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | [C][=C][C][N][C][Branch1][N][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c6nc2c1c(=O)[nH]c(=O)n2C.c15ccccc1.C=CC4.C3C5.S36 |
5255 | CCOC(=O)Cc1nc(-c2cc3ccccc3oc2=O)cs1 | [C][C][O][C][=Branch1][C][=O][C][C][=N][C][Branch1][S][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][=C][S][Ring1][S] | c17cc2ccccc2oc1=O.c16nc7cs1.C4(=O)C6.CC5.O45 |
5256 | CCN(CC)c1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccccc1 | [C][C][N][Branch1][Ring1][C][C][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][C][=C][Ring1][=Branch1] | c15nc2c(c(=O)[nH]c(=O)n2C)n16.c17ccccc1.N345.CC3.C4C.C67 |
5257 | CCCn1c(SCC(C)C)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][Branch2][S][C][C][Branch1][C][C][C][=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(C)C.CCC4.S35 |
5258 | CCCn1c(SCCc2ccccc2)nc2c1c(=O)[nH]c(=O)n2C | [C][C][C][N][C][Branch1][N][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C] | n14c6nc2c1c(=O)[nH]c(=O)n2C.c15ccccc1.CCC4.C3C5.S36 |
5259 | c1ccc2c(c1)OCC(c1csc3ncnc(N4CCCC4)c13)O2 | [C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][#Branch1][C][=C][S][C][=N][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][=C][Ring1][O][O][Ring2][Ring1][Branch1] | c1ccc2c(c1)OCC6O2.c16csc2ncnc5c12.N15CCCC1 |
5260 | NC(=O)C1CCCN(c2nc(-c3ccc(F)cc3)cs2)C1 | [N][C][=Branch1][C][=O][C][C][C][C][N][Branch2][Ring1][Branch1][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][S][Ring1][N][C][Ring2][Ring1][C] | C15CCCN4C1.c16ccc(F)cc1.c14nc6cs1.NC5=O |
5261 | CNc1nc2c(c(=O)[nH]c(=O)n2C)n1CC(O)CO | [C][N][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][N][Ring1][Branch2][C][N][Ring1][N][C][C][Branch1][C][O][C][O] | c13nc2c(c(=O)[nH]c(=O)n2C)n14.C4C(O)CO.CN3 |
5262 | CC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c16nnc2n1CCCCC2.c15ccc6cc1.CC4=O.N45 |
5263 | c1ccc(-c2nnn(Cc3nnc4n3CCCCC4)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][=N][N][Branch1][S][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][N][=Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c16nnc2n1CCCCC2.c1ccc7cc1.c17nnn5n1.C56 |
5264 | COc1ccc(Br)c(OC)c1C(N)=O | [C][O][C][=C][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C][Branch1][C][N][=O] | c12ccc(Br)c3c14.C4(N)=O.CO2.O3C |
5265 | CCC(=O)Nc1ccc(-c2nnc3n2CCCCC3)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring1][S] | c16nnc2n1CCCCC2.c15ccc6cc1.CCC4=O.N45 |
5267 | Brc1ccc(OCc2nnc3n2CCCCC3)cc1 | [Br][C][=C][C][=C][Branch1][P][O][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c16nnc2n1CCCCC2.Brc1ccc5cc1.O45.C46 |
5268 | Cc1ccc(NCc2nnc3n2CCCCC3)c(C)c1 | [C][C][=C][C][=C][Branch1][P][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | c16nnc2n1CCCCC2.Cc1ccc5c(C)c1.N45.C46 |
5269 | CCNc1nc2c(c(=O)n(C)c(=O)n2C)n1CCc1ccccc1 | [C][C][N][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][N][Ring1][=N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nc2c(c(=O)n(C)c(=O)n2C)n15.c16ccccc1.C5C6.CC3.N34 |
5270 | CCc1nnc2c3c(-c4ccccc4)csc3ncn12 | [C][C][C][=N][N][=C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][=Ring1][O][N][=C][N][Ring2][Ring1][C][Ring1][#C] | c15nnc2c3c6csc3ncn12.c16ccccc1.CC5 |
5271 | COc1c(Cl)cc(Cl)c(OC)c1C(N)=O | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][N][=O] | c12c(Cl)cc(Cl)c3c14.C4(N)=O.CO2.O3C |
5272 | CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][C][=C][C][=C][Branch1][C][N][C][Ring1][#Branch1][=C][Ring1][#Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C] | CCCS(=O)(=O)c1cn2cccc(N)c2c1S(=O)(=O)CCC |
5273 | COC(=O)c1c(OC)ccc(-n2cccc2)c1OC | [C][O][C][=Branch1][C][=O][C][=C][Branch1][Ring1][O][C][C][=C][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Ring1][=N][O][C] | c16c4ccc7c15.n17cccc1.C36=O.CO3.O4C.O5C |
5274 | COc1c(Cl)cc(Br)c(OC)c1C(N)=O | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Br][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][Branch1][C][N][=O] | c12c(Cl)cc(Br)c3c14.C4(N)=O.CO2.O3C |
5276 | CSc1ncccc1C(=O)c1c(C)nn(-c2ccccc2)c1O | [C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N][O] | c14c(C)nn5c1O.c16ncccc13.c15ccccc1.C34=O.CS6 |
5277 | Cc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c17nnc2n1CCCCC2.Cc1ccc6cc1.C4(=O)C5.N46.S57 |
5278 | COc1ccc(NC(=O)CSc2nnc3n2CCCCC3)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c18nnc2n1CCCCC2.c15ccc7cc1.C4(=O)C6.CO5.N47.S68 |
5279 | CC(=O)Nc1ccc(Oc2cncc(Cl)c2)nc1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][N][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=C][Ring1][=C] | c16ccc4nc1.c15cncc(Cl)c1.CC3=O.N36.O45 |
5281 | CC1=C(C(=O)Nc2ccccc2)C(c2ccncc2)n2ncnc2N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch2] | CC1=C(C3=O)C(c2ccncc2)n2ncnc2N1.c14ccccc1.N34 |
5282 | CC1=C(C(=O)Nc2ccccn2)C(c2ccncc2)n2ncnc2N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch2] | CC1=C(C3=O)C(c2ccncc2)n2ncnc2N1.c14ccccn1.N34 |
5284 | CC1=C(C(=O)Nc2cccnc2)C(c2ccccn2)n2ncnc2N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch2] | CC1=C(C3=O)C(c2ccccn2)n2ncnc2N1.c14cccnc1.N34 |
5285 | Cn1cc(C(=O)Nc2ccc(F)c(F)c2F)c(N)n1 | [C][N][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][Branch1][C][N][=N][Ring2][Ring1][C] | c14ccc(F)c(F)c1F.Cn1cc5c(N)n1.C35=O.N34 |
5286 | O=C(Cc1ncon1)Nc1ccc(F)c(F)c1F | [O][=C][Branch1][=Branch2][C][C][N][=C][O][N][=Ring1][Branch1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | c13ccc(F)c(F)c1F.c14ncon1.O=C2C4.N23 |
5287 | COc1ccccc1NC(=O)C1CC(=O)OC12CCCCC2 | [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][C][C][C][C][C][Ring1][=Branch1] | C16CC(=O)OC12CCCCC2.c14ccccc15.C36=O.CO4.N35 |
5288 | O=C1CC(C(=O)NC2CCCCC2)C2(CCCCC2)O1 | [O][=C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | O=C1CC5C2(CCCCC2)O1.C14CCCCC1.C35=O.N34 |
5289 | O=C1CC(C(=O)NCc2ccco2)C2(CCCCC2)O1 | [O][=C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | O=C1CC5C2(CCCCC2)O1.c16ccco1.C35=O.N34.C46 |
5290 | CCOC(=O)c1[nH]c(C)c(CNc2cccc(OC)c2)c1C | [C][C][O][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][#C][C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=Ring1][S][C] | c18[nH]c(C)c9c1C.c17cccc5c1.C38=O.CC4.O34.C69.N67.O5C |
5291 | CC(=O)Oc1ccc(C2OC(=O)C3(CCCCC3)C(=O)C2(C)C)cc1 | [C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch2][Ring1][N][C][O][C][=Branch1][C][=O][C][Branch1][Branch2][C][C][C][C][C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][=N][Branch1][C][C][C][C][=C][Ring2][Ring1][Branch1] | C16OC(=O)C2(CCCCC2)C(=O)C1(C)C.c15ccc6cc1.CC4=O.O45 |
5292 | CC1=C(C(=O)Nc2cccnc2)C(c2ccncc2)n2ncnc2N1 | [C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][N][=C][N][=C][Ring1][Branch1][N][Ring2][Ring1][Branch2] | CC1=C(C3=O)C(c2ccncc2)n2ncnc2N1.c14cccnc1.N34 |
5294 | CC(=O)c1c(C(C)=O)c(C)n(-c2ccccc2N)c1C | [C][C][=Branch1][C][=O][C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][Branch1][C][C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Ring1][S][C] | c13c4c(C)n5c1C.c15ccccc1N.CC3=O.C4(C)=O |
5295 | COC(=O)CS(=O)(=O)c1ccc(C(F)(F)F)cn1 | [C][O][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | C2(=O)CS(=O)(=O)c1ccc3cn1.C3(F)(F)F.CO2 |
5296 | Cc1ccc(-n2c(C)c3c(C)nnc(C)c3c2C)cc1N | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][N][=C][Branch1][C][C][C][Ring1][Branch2][=C][Ring1][N][C][C][=C][Ring2][Ring1][Ring1][N] | n14c(C)c2c(C)nnc(C)c2c1C.Cc1ccc4cc1N |
5297 | O=C(Nc1nc2c(s1)CCCC2)c1cc2ccccc2oc1=O | [O][=C][Branch1][P][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O] | c15cc2ccccc2oc1=O.c14nc2c(s1)CCCC2.O=C35.N34 |
5299 | Cn1c(=O)c2c(nc3n(C4CC4)c(-c4ccccc4)cn23)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][N][N][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][N][Ring1][P][Ring1][=C][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c(nc3n5c6cn23)n(C)c1=O.c16ccccc1.C15CC1 |
5300 | Cc1cccc(N2CCn3c2nc2c3c(=O)n(C)c(=O)n2C)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][N][C][C][N][C][Ring1][Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | N14CCn2c1nc1c2c(=O)n(C)c(=O)n1C.Cc1cccc4c1 |
5301 | COc1ccc(N2CCn3c2nc2c3c(=O)n(C)c(=O)n2C)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][N][C][C][N][C][Ring1][Branch1][=N][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][C][=C][Ring2][Ring1][=Branch1] | N15CCn2c1nc1c2c(=O)n(C)c(=O)n1C.c14ccc5cc1.CO4 |
5303 | CCOC(=O)C(CC)Oc1ccc2c3c(c(=O)oc2c1)CCC3 | [C][C][O][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][O][C][=C][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][O][C][Ring1][#Branch1][=C][Ring1][O][C][C][C][Ring1][#Branch2] | c17ccc2c3c(c(=O)oc2c1)CCC3.C4(=O)C6CC.CC5.O45.O67 |
5305 | COc1ccc(N(C(C)=O)c2nc(C)cc(C)c2C#N)c(OC)c1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][Branch1][=Branch1][C][Branch1][C][C][=O][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][#N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c16nc(C)cc(C)c1C#N.c14ccc7c5c1.N367.C3(C)=O.CO4.O5C |
5306 | O=C1c2ccccc2S(=O)(=O)N1Cc1cccc2ccccc12 | [O][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][O][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | O=C1c2ccccc2S(=O)(=O)N13.c14cccc2ccccc12.C34 |
5307 | Cn1c(=O)c2c(ncn2Cc2c(F)cccc2Cl)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][N][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c14c(F)cccc1Cl.C34 |
5308 | Cc1cc(C)c(NC(=O)CSc2nc3ccccc3n2C)c(C)c1 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | c17nc2ccccc2n1C.Cc1cc(C)c6c(C)c1.C4(=O)C5.N46.S57 |
5309 | Cn1c(=O)c2c(ncn2CC=Cc2ccccc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][P][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | Cn1c(=O)c2c(ncn24)n(C)c1=O.C=3c1ccccc1.C4C=3 |
5310 | CCNS(=O)(=O)c1c(C)cc(N2CCCC2=O)cc1C | [C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C] | S4(=O)(=O)c1c(C)cc5cc1C.N15CCCC1=O.CC3.N34 |
5311 | CSc1nc2nccc(NC(=O)c3cccc(C)c3)n2n1 | [C][S][C][N][=C][N][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][Ring1][S][N][=Ring2][Ring1][Ring1] | c17nc2nccc5n2n1.c16cccc(C)c1.C46=O.CS7.N45 |
5312 | Cn1c(=O)c2c(ncn2Cc2cccc3ccccc23)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Branch1][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(ncn24)n(C)c1=O.c15cccc2ccccc12.C45 |
5314 | Cn1c(=O)c2c(ncn2Cc2ccc(Cl)cc2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][C][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c14ccc(Cl)cc1.C34 |
5315 | Cn1c(=O)c2c(ncn2Cc2ccccc2F)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch1][S][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][Branch1][C][C][C][Ring2][Ring1][Ring1][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c14ccccc1F.C34 |
5316 | O=C(CS(=O)(=O)c1ccccc1)Nc1ccc(F)c(F)c1F | [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][F][C][Branch1][C][F][=C][Ring1][Branch2][F] | O=C2CS(=O)(=O)c1ccccc1.c13ccc(F)c(F)c1F.N23 |
5317 | Cn1c(=O)[nH]c(=O)c2c1ncn2Cc1ccccc1F | [C][N][C][=Branch1][C][=O][NH1][C][=Branch1][C][=O][C][=C][Ring1][Branch2][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | Cn1c(=O)[nH]c(=O)c2c1ncn23.c14ccccc1F.C34 |
5318 | CC(=O)c1c(Nc2ccc(O)cc2)oc(C)cc1=O | [C][C][=Branch1][C][=O][C][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][O][C][Branch1][C][C][=C][C][Ring1][#C][=O] | c15c3oc(C)cc1=O.c14ccc(O)cc1.CC5=O.N34 |
5321 | Cn1c(=O)c2c(ncn2Cc2cccc(C(F)(F)F)c2)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch2][N][=C][N][Ring1][Branch1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][N][Branch1][C][C][C][Ring2][Ring1][=Branch1][=O] | Cn1c(=O)c2c(ncn23)n(C)c1=O.c14cccc5c1.C5(F)(F)F.C34 |
5323 | CC(O)CNc1nc2c(c(=O)n(Cc3ccccc3)c(=O)n2C)n1C | [C][C][Branch1][C][O][C][N][C][=N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Ring1][#C][C][N][Ring2][Ring1][Ring1][C] | c15nc2c(c(=O)n6c(=O)n2C)n1C.c17ccccc1.CC(O)C4.N45.C67 |
5324 | CC(C)(C)C(=O)COC(=O)Cn1nnc(N2CCCC2)n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][Ring1][#Branch2] | CC(C)(C)C(=O)C4.n16nnc5n1.N15CCCC1.C3(=O)C6.O34 |
5325 | COCc1cc(=O)oc2cc(OC(C)=O)c(Cl)cc12 | [C][O][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][#Branch1][O][C][Branch1][C][C][=O][=C][Branch1][C][Cl][C][=C][Ring1][S][Ring1][O] | c16cc(=O)oc2cc5c(Cl)cc12.C3(C)=O.CO4.C46.O35 |
5326 | Nc1ccc(S(=O)(=O)Nc2ccccc2C(F)(F)F)cc1 | [N][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring2][Ring1][Ring2] | Nc1ccc(S3(=O)=O)cc1.c14ccccc15.C5(F)(F)F.N34 |
5328 | Nc1ccc(S(=O)(=O)Nc2cc(F)ccc2F)cc1 | [N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][C] | Nc1ccc(S3(=O)=O)cc1.c14cc(F)ccc1F.N34 |
5329 | CCOC(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 | [C][C][O][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C] | c17cccc6c1.n15nnc7n1.C3(=O)C5.C6(F)(F)F.CC4.O34 |
5330 | CC(C)(C)C(=O)Cn1nnc(-c2cccc(C(F)(F)F)c2)n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C] | CC(C)(C)C(=O)C3.c15cccc4c1.n13nnc5n1.C4(F)(F)F |
5331 | O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)c1ccccc1 | [O][=C][Branch2][Ring1][=C][C][N][N][=N][C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][=N][Ring1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc5c1.n14nnc6n1.c13ccccc1.O=C3C4.C5(F)(F)F |
5332 | Clc1ccc(-c2nnc(N3CCOCC3)o2)cc1 | [Cl][C][=C][C][=C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][O][Ring1][O][C][=C][Ring1][P] | Clc1ccc5cc1.c15nnc4o1.N14CCOCC1 |
5333 | CCCN(CCC)S(=O)(=O)c1nc2nc(C)c(C)c(C)n2n1 | [C][C][C][N][Branch1][Ring2][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][N][=C][N][=C][Branch1][C][C][C][Branch1][C][C][=C][Branch1][C][C][N][Ring1][=Branch2][N][=Ring1][N] | S5(=O)(=O)c1nc2nc(C)c(C)c(C)n2n1.CCC3.N345.C4CC |
5334 | CN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccccn1 |
5335 | CN1C(=O)C(O)(CC(=O)c2ccncc2)c2ccccc21 | [C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | CN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccncc1 |
5336 | CCN1C(=O)C(O)(CC(=O)c2cccc(OC)c2)c2ccccc21 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch2][Ring1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | CCN1C(=O)C(O)(CC4=O)c2ccccc21.c14cccc3c1.O3C |
5337 | COC(=O)c1cn(C(=O)c2ccccc2)c2ccccc12 | [C][O][C][=Branch1][C][=O][C][=C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][P][Ring1][=Branch1] | c14cn(C5=O)c2ccccc12.c15ccccc1.C34=O.CO3 |
5339 | COc1ccccc1-c1nnc(-c2ccncc2)o1 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][O][Ring1][O] | c13ccccc14.c14nnc5o1.c15ccncc1.CO3 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.