ID large_stringlengths 1 7 | smiles stringlengths 15 57 | selfies stringlengths 55 294 | safe stringlengths 15 83 |
|---|---|---|---|
40281 | Cc1cc(C)c2cc(C)c3nnc(SCC(N)=O)n3c2c1 | [C][C][=C][C][Branch1][C][C][=C][C][=C][Branch1][C][C][C][=N][N][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][Ring1][#Branch2][C][Ring1][#C][=C][Ring2][Ring1][Ring2] | Cc1cc(C)c2cc(C)c3nnc5n3c2c1.C4C(N)=O.S45 |
40282 | COC(=O)CSc1nnc2c(C)cc3cc(OC)c(OC)cc3n12 | [C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][Branch1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][#Branch2][N][Ring2][Ring1][C][Ring1][#C] | c18nnc2c(C)cc3cc5c6cc3n12.C4(=O)C7.CO4.S78.O5C.O6C |
40283 | O=C(NC1CCC(c2ccccc2)CC1)c1ccco1 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][C][=C][C][=C][O][Ring1][Branch1] | C14CCC6CC1.c16ccccc1.c15ccco1.O=C35.N34 |
40285 | CCOC(=O)CSc1nnc2c(C)cc3cc4c(cc3n12)OCO4 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][Branch1][C][C][=C][C][=C][C][=C][Branch1][#Branch2][C][=C][Ring1][=Branch1][N][Ring1][=C][Ring1][O][O][C][O][Ring1][Branch2] | c18nnc2c(C)cc3cc4c(cc3n12)OCO4.C5(=O)C7.CC6.O56.S78 |
40286 | CC(C)(C)c1csc(NC(=O)c2ccccn2)n1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][=C] | c16csc4n1.c15ccccn1.CC6(C)C.C35=O.N34 |
40287 | CCC(=O)Nc1ccc(NC(=O)c2cccs2)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.c17cccs1.CCC3=O.C47=O.N35.N46 |
40288 | CC(C)C(=O)Nc1ccc(NC(=O)c2cccs2)cc1 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.CC(C)C3=O.c17cccs1.C47=O.N35.N46 |
40289 | CCC(=O)Nc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | c18ccc2c(c1)OCCO2.c16ccc7cc1.CCC4=O.C58=O.N46.N57 |
40290 | Cc1ccc2nc(NC(=O)COC(=O)c3ccnn3C)sc2c1 | [C][C][=C][C][=C][N][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=N][N][Ring1][Branch1][C][S][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc2nc7sc2c1.c18ccnn1C.C5(=O)C6.C48=O.N57.O46 |
40291 | CS(=O)(=O)N(CC(=O)Nc1cccnc1)c1ccc(F)cc1 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c16cccnc1.CS4(=O)=O.C3C2=O.N345.N26 |
40292 | COc1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1] | c14cccc7c1.c18cccnc1.C5C3=O.S6(C)(=O)=O.N567.CO4.N38 |
40294 | Cc1cccc(N(CC(=O)N2CCCCCC2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.N13CCCCCC1.C4C3=O.S5(C)(=O)=O.N456 |
40296 | Cc1ccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)cc1 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Branch1] | Cc1ccc6cc1.c17cccnc1.C4C3=O.S5(C)(=O)=O.N456.N37 |
40297 | CCOc1ccc(CNC(=O)c2cccs2)cc1 | [C][C][O][C][=C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C] | c15ccc8cc1.c17cccs1.C37=O.CC4.O45.C68.N36 |
40298 | c1ccc(-c2csc(NCC3CCCO3)n2)cc1 | [C][=C][C][=C][Branch2][Ring1][Ring1][C][=C][S][C][Branch1][#Branch2][N][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][N][C][=C][Ring2][Ring1][C] | c1ccc7cc1.c17csc5n1.C16CCCO1.N45.C46 |
40299 | Cc1cc(NC(=O)c2ccccc2)ccc1NC(=O)c1ccco1 | [C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc5ccc16.c18ccccc1.c17ccco1.C38=O.C47=O.N35.N46 |
40300 | Cc1cc(NC(=O)Cc2ccccc2)ccc1NC(=O)c1ccco1 | [C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc5ccc16.c18ccccc1.c17ccco1.C3(=O)C8.C47=O.N35.N46 |
40301 | O=C(Cc1cccs1)OCC(=O)c1ccc(F)cc1 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15cccs1.O=C2C5.C3C4=O.O23 |
40302 | COc1ccc(OCC(=O)N2CCc3ccccc3C2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | N14CCc2ccccc2C1.c16ccc7cc1.C5C4=O.CO6.O57 |
40303 | Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccc(F)cc2F)n(C)c1=O | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][#Branch2][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][Branch1][C][C][C][Ring2][Ring1][#Branch1][=O] | Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccc(F)cc2F)n(C)c1=O |
40307 | O=C(Cc1ccccc1)Nc1ccc2c(c1)C(=O)OC2 | [O][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][C][Ring1][#Branch1] | c14ccc2c(c1)C(=O)OC2.c15ccccc1.O=C3C5.N34 |
40308 | COc1c(Cl)cc(C(=O)Nc2nccs2)cc1Cl | [C][O][C][=C][Branch1][C][Cl][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][#C][Cl] | c14c(Cl)cc6cc1Cl.c15nccs1.C36=O.CO4.N35 |
40309 | CCC(=O)Nc1ccc2nn(-c3ccc(F)cc3)nc2c1 | [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.CCC4=O.N45 |
40310 | Cc1cc(NC(=O)c2ccco2)ccc1NC(=O)c1ccco1 | [C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][C][=C][Ring1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc5ccc16.c17ccco1.c18ccco1.C37=O.C48=O.N35.N46 |
40311 | Cc1cc(NC(=O)c2cccc(F)c2)ccc1NC(=O)c1ccco1 | [C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc5ccc16.c18cccc(F)c1.c17ccco1.C38=O.C47=O.N35.N46 |
40312 | CCC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#C] | c15ccc6c(C)c1.c17ccco1.CCC3=O.C47=O.N35.N46 |
40313 | CC(=O)Nc1ccc(NC(=O)c2ccco2)c(C)c1 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][#C] | c15ccc6c(C)c1.c17ccco1.CC3=O.C47=O.N35.N46 |
40314 | Cc1cc(NC(=O)C(C)C)ccc1NC(=O)c1ccco1 | [C][C][=C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc4ccc15.C2(=O)C(C)C.c16ccco1.C36=O.N24.N35 |
40315 | COc1ccc(S(=O)(=O)NCc2cccnc2)cc1OC | [C][O][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P][O][C] | c13ccc(S6(=O)=O)cc14.c17cccnc1.CO3.N56.C57.O4C |
40316 | CCc1ccccc1N(CC(=O)NCc1ccccn1)S(C)(=O)=O | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | c18ccccc16.c17ccccn1.C3C2=O.S5(C)(=O)=O.N356.CC8.N24.C47 |
40317 | Cc1cccc(N(CC(=O)Nc2cccnc2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.c17cccnc1.C4C3=O.S5(C)(=O)=O.N456.N37 |
40318 | CSc1nnc(-c2ccncc2)n1-c1ccccc1 | [C][S][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][Ring1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nnc5n13.c15ccncc1.c13ccccc1.CS4 |
40320 | Cc1cccc(N(CC(=O)N2CCC(C)CC2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][N][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][Branch1] | Cc1cccc6c1.N13CCC(C)CC1.C4C3=O.S5(C)(=O)=O.N456 |
40321 | Cc1ccccc1N(CC(=O)Nc1cccnc1)S(C)(=O)=O | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O] | Cc1ccccc15.c16cccnc1.C3C2=O.S4(C)(=O)=O.N345.N26 |
40322 | CC1CCN(C(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)CC1 | [C][C][C][C][N][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring2][Ring1][Branch1] | CC1CCN3CC1.c16ccc(Cl)cc1.C3(=O)C4.S5(C)(=O)=O.N456 |
40323 | CCOC(=O)CSc1nc2c(c(=O)n(CC)c(=O)n2C)n1C | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C][N][Ring1][=C][C] | c17nc2c(c(=O)n6c(=O)n2C)n1C.C3(=O)C5.CC4.O34.S57.C6C |
40324 | CCn1c(=O)c2c(nc(SCc3ccccc3)n2C)n(C)c1=O | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring1][N][=C][Branch1][O][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=N][C][N][Branch1][C][C][C][Ring2][Ring1][Ring2][=O] | n15c(=O)c2c(nc7n2C)n(C)c1=O.c16ccccc1.CC5.S47.C46 |
40325 | CCn1c(=O)c2c(nc(SCc3ccc(C)cc3)n2C)n(C)c1=O | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][=C][Branch1][=C][S][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][Ring1][=C][C][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | n15c(=O)c2c(nc7n2C)n(C)c1=O.c16ccc(C)cc1.CC5.S47.C46 |
40326 | CCn1c(=O)c2c(nc(SCCc3ccccc3)n2C)n(C)c1=O | [C][C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][Ring2][N][=C][Branch1][N][S][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=C][C][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | n15c(=O)c2c(nc7n2C)n(C)c1=O.c16ccccc1.C4C6.CC5.S47 |
40329 | CCn1c(=O)c2c(nc(SCC(=O)NC)n2C)n(C)c1=O | [C][C][N][C][=Branch1][C][=O][C][=C][Branch1][P][N][=C][Branch1][=Branch2][S][C][C][=Branch1][C][=O][N][C][N][Ring1][O][C][N][Branch1][C][C][C][Ring2][Ring1][C][=O] | n15c(=O)c2c(nc6n2C)n(C)c1=O.C4C3=O.CC5.S46.N3C |
40330 | COc1ccc2oc(=O)c(C(=O)N(C)C3CCCCC3)cc2c1 | [C][O][C][=C][C][=C][O][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][=C][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c15ccc2oc(=O)c7cc2c1.C16CCCCC1.C47=O.N46C.CO5 |
40332 | CCOc1ccc(S(=O)(=O)Nc2ccccn2)cc1 | [C][C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][S] | c14ccc(S5(=O)=O)cc1.c16ccccn1.CC3.O34.N56 |
40333 | Cc1ccc(OCC(O)Cn2nc(C)cc2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][Branch1][C][O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc4cc1.n15nc(C)cc1C.C3C(O)C5.O34 |
40334 | O=C(Nc1ccc2ncccc2c1)c1cccs1 | [O][=C][Branch1][S][N][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][S][Ring1][Branch1] | c14ccc2ncccc2c1.c15cccs1.O=C35.N34 |
40335 | Cc1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1Cl | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][Cl] | S4(=O)(=O)c1ccc2c(c1)OCCO2.Cc1ccc5cc1Cl.N45 |
40336 | Cc1cccc(N(CC(=O)NCc2ccccn2)S(C)(=O)=O)c1 | [C][C][=C][C][=C][C][Branch2][Ring1][O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring2][Ring1][=Branch1] | Cc1cccc7c1.c18ccccn1.C4C3=O.S6(C)(=O)=O.N467.N35.C58 |
40337 | Cc1ccc(N(CC(=O)NCc2ccncc2)S(C)(=O)=O)c(C)c1 | [C][C][=C][C][=C][Branch2][Ring1][O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7c(C)c1.c18ccncc1.C4C3=O.S6(C)(=O)=O.N467.N35.C58 |
40338 | O=C(NCc1ccc(Cl)cc1)C1COc2ccccc2O1 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.c16ccc(Cl)cc1.O=C35.N34.C46 |
40339 | O=S(=O)(Nc1ccccc1F)c1ccc2c(c1)OCCO2 | [O][=S][=Branch1][C][=O][Branch1][O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | O=S3(=O)c1ccc2c(c1)OCCO2.c14ccccc1F.N34 |
40340 | COc1ccccc1OCC(=O)Nc1ccc2c(c1)OCO2 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.c15ccccc16.C4C3=O.CO5.O46.N37 |
40343 | COc1ccc(-c2nc3cc(NC(C)=O)ccc3o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][O][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c17nc2cc6ccc2o1.c15ccc7cc1.C4(C)=O.CO5.N46 |
40347 | O=C(CSc1nc(-c2ccco2)n[nH]1)N1CCOCC1 | [O][=C][Branch2][Ring1][Ring1][C][S][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][NH1][Ring1][#Branch2][N][C][C][O][C][C][Ring1][=Branch1] | c15nc6n[nH]1.N13CCOCC1.c16ccco1.O=C3C4.S45 |
40348 | O=C(Cn1nnc2ccccc21)Nc1ccc2c(c1)OCCO2 | [O][=C][Branch1][#C][C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c14ccc2c(c1)OCCO2.n15nnc2ccccc21.O=C3C5.N34 |
40349 | Cc1nnc(SCC(=O)Nc2ccc(O)cc2)s1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][S][Ring1][P] | c15ccc(O)cc1.Cc1nnc6s1.C4C3=O.S46.N35 |
40350 | CCOC(=O)c1cccc(NC(=O)CSc2nnc(C)s2)c1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][=C][Ring1][P] | c18cccc7c1.c19nnc(C)s1.C4(=O)C6.C38=O.CC5.O35.N47.S69 |
40351 | Cc1ccc(C(=O)CSc2nnnn2C)cc1C | [C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][S][C] | Cc1ccc4cc1C.c15nnnn1C.C4(=O)C3.S35 |
40352 | COc1ccc(C(=O)CSc2nnnn2C)c(OC)c1 | [C][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][C] | c13ccc6c4c1.c17nnnn1C.C6(=O)C5.CO3.S57.O4C |
40353 | CCC(=O)Nc1cccc(NC(=O)CSc2nnnn2C)c1 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][Ring1][P] | c16cccc7c1.c18nnnn1C.CCC3=O.C4(=O)C5.N36.N47.S58 |
40354 | Cc1c(C)n(C(=O)CSc2nnnn2C)c2ccccc12 | [C][C][=C][Branch1][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Cc1c(C)n(C(=O)C3)c2ccccc12.c14nnnn1C.S34 |
40357 | O=C(Nc1ccncc1)C1(c2ccccc2)CCCC1 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][O] | c14ccncc1.C156CCCC1.c16ccccc1.O=C35.N34 |
40358 | Cc1ccc(NC(=O)C2Oc3ccccc3OC2C)cc1 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2] | C16Oc2ccccc2OC1C.Cc1ccc5cc1.C46=O.N45 |
40359 | CCOC(=O)c1ccc(NC(=O)C2Oc3ccccc3OC2C)cc1 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][C][C][=C][Ring2][Ring1][Ring2] | C18Oc2ccccc2OC1C.c19ccc7cc1.C49=O.C58=O.CC6.O46.N57 |
40360 | COc1cc(-c2nnc(-c3ccccc3)o2)cc(OC)c1OC | [C][O][C][=C][C][Branch2][Ring1][C][C][=N][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][O][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc7cc5c16.c17nnc8o1.c18ccccc1.CO4.O5C.O6C |
40362 | CCOC(=O)Cc1csc(NC(=O)c2ccccc2F)n1 | [C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=N][Ring1][#C] | c17ccccc1F.c18csc6n1.C3(=O)C8.C47=O.CC5.O35.N46 |
40363 | CCOC(=O)C1CCCN(C(=O)c2cc(Cl)ccc2Cl)C1 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Cl][C][Ring1][S] | c17cc(Cl)ccc1Cl.C16CCCN4C1.C36=O.C47=O.CC5.O35 |
40365 | O=C(Nc1nncs1)C1c2ccccc2Oc2ccccc21 | [O][=C][Branch1][=Branch2][N][C][=N][N][=C][S][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=C] | O=C3C1c2ccccc2Oc2ccccc21.c14nncs1.N34 |
40366 | O=C(Cc1ccc(Cl)cc1)Nc1nncs1 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=N][N][=C][S][Ring1][Branch1] | c14ccc(Cl)cc1.c13nncs1.O=C2C4.N23 |
40368 | O=c1[nH]cnc2c1ncn2C1OC(CO)C(O)C1O | [O][=C][NH1][C][=N][C][=C][Ring1][=Branch1][N][=C][N][Ring1][Branch1][C][O][C][Branch1][Ring1][C][O][C][Branch1][C][O][C][Ring1][Branch2][O] | O=c1[nH]cnc2c1ncn24.C14OC3C(O)C1O.C3O |
40370 | Cc1cc(C)n(CC(O)COc2ccc(C(C)C)c(C)c2)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch2][C][C][Branch1][C][O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][#Branch2][N][=Ring2][Ring1][Branch1] | c14ccc6c(C)c1.Cc1cc(C)n5n1.C5C(O)C3.C6(C)C.O34 |
40371 | Cc1ccnc(NC(=O)c2ccc3c(c2)OCCO3)c1 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c16ccc2c(c1)OCCO2.Cc1ccnc5c1.C46=O.N45 |
40373 | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Ring1][N] | NS(=O)(=O)c1cc(Cl)c(Cl)c(S(N)(=O)=O)c1 |
40374 | CCn1c(SCC(=O)N2CCOCC2)nnc1-c1cccc(C)c1 | [C][C][N][C][Branch1][#C][S][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=N][N][=C][Ring1][#C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | n15c6nnc17.c17cccc(C)c1.N13CCOCC1.C4C3=O.CC5.S46 |
40375 | NS(=O)(=O)c1cc2c(cc1C(F)(F)F)NCNS2(=O)=O | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][N][C][N][S][Ring1][N][=Branch1][C][=O][=O] | NS(=O)(=O)c1cc2c(cc13)NCNS2(=O)=O.C3(F)(F)F |
40376 | O=C(Nc1ccc2c(c1)COC2=O)c1cccc(F)c1 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c14ccc2c(c1)COC2=O.c15cccc(F)c1.O=C35.N34 |
40377 | CCOc1ccc(C(=O)Nc2ccccc2C(N)=O)cc1OCC | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring2][Ring1][C][O][C][C] | c16ccc9cc17.c18ccccc1%10.C39=O.C%10(N)=O.CC4.O46.N38.O57.C5C |
40378 | COc1c2ccoc2c(OCC(O)C(C)(C)O)c2oc(=O)ccc12 | [C][O][C][=C][C][=C][O][C][Ring1][Branch1][=C][Branch1][#C][O][C][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][O][C][O][C][=Branch1][C][=O][C][=C][C][Ring2][Ring1][=Branch1][=Ring1][#Branch1] | c14c2ccoc2c5c2oc(=O)ccc12.C3C(O)C(C)(C)O.CO4.O35 |
40379 | CCC1C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O | [C][C][C][C][C][C][C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][C][Branch1][Branch2][C][Ring1][S][C][Ring1][Branch1][O][N][Ring1][P][C][Ring2][Ring1][Branch1][O] | C16C2CC3C4N(C)c5ccccc5C45CC(C2C5O)N3C1O.CC6 |
40380 | COc1c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2 | [C][O][C][=C][C][=Branch1][#C][=C][C][C][=C][C][=Branch1][C][=O][O][C][Ring1][O][=Ring1][#Branch1][C][=C][C][Branch1][C][C][Branch1][C][C][O][Ring1][S] | c14c2c(cc3ccc(=O)oc13)C=CC(C)(C)O2.CO4 |
40383 | O=C1OC(c2ccc(O)cc2)Cc2cccc(O)c21 | [O][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][Ring2][Ring1][C] | O=C1OC3Cc2cccc(O)c21.c13ccc(O)cc1 |
40384 | COc1cc2c(c(OC)c1)-c1ccc(O)cc1CC2 | [C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][#C] | c13cc4c2c(c1)CCc1cc(O)ccc1-2.CO3.O4C |
40386 | COc1cc(C)c(Oc2cc(C)cc(O)c2)c(O)c1 | [C][O][C][=C][C][Branch1][C][C][=C][Branch1][S][O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][O][=C][Ring1][Branch2][C][Branch1][C][O][=C][Ring1][P] | c13cc(C)c4c(O)c1.c15cc(C)cc(O)c1.CO3.O45 |
40387 | COC1=CC(=O)OC(C=Cc2ccc3c(c2)OCO3)C1 | [C][O][C][=C][C][=Branch1][C][=O][O][C][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][Ring2][Ring1][C] | COC1=CC(=O)OC(C=4)C1.C=4c1ccc2c(c1)OCO2 |
40388 | COc1ccc(C=Cc2cc(OC)cc(=O)o2)cc1 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][C][=Branch1][C][=O][O][Ring1][=Branch2][C][=C][Ring1][P] | C=5c1cc4cc(=O)o1.c13ccc(C=5)cc1.CO3.O4C |
40390 | COc1ccc(C2COc3cc(O)ccc3C2)c(OC)c1O | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][C][Ring1][O][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O] | C16COc2cc(O)ccc2C1.c14ccc6c5c1O.CO4.O5C |
40393 | O=C1NC(Cc2ccc(O)cc2)C(=O)N2CCCC12 | [O][=C][N][C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring2][Ring1][C][Ring1][Branch1] | O=C1NC3C(=O)N2CCCC12.c14ccc(O)cc1.C34 |
40394 | CCCS(=O)(=O)N1CCN(C(=O)Cc2ccccc2)CC1 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N14CCN3CC1.CCCS4(=O)=O.c15ccccc1.C3(=O)C5 |
40398 | COc1c(C)c(OCC=C(C)C)cc(CO)c1CO | [C][O][C][=C][Branch1][C][C][C][Branch1][=Branch2][O][C][C][=C][Branch1][C][C][C][=C][C][Branch1][Ring1][C][O][=C][Ring1][#C][C][O] | c13c7c6cc4c1C.C2C=5.C=5(C)C.CO3.O24.C6O.C7O |
40399 | COC(=O)C(C)N(C(=O)c1ccco1)c1c(C)cccc1C | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c15c(C)cccc1C.C2(=O)C4C.c16ccco1.N345.C36=O.CO2 |
40400 | O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13ccc(Cl)cc15.c16ccccc1.c14ccncc1.O=C24.C56O.N23 |
40401 | COc1cc2c(=O)n3c4c(cccc4c2cc1OC)CC3 | [C][O][C][=C][C][C][=Branch1][C][=O][N][C][=C][Branch1][S][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=C][Ring1][#C][O][C][C][C][Ring1][=C] | c15cc2c(=O)n3c4c(cccc4c2cc16)CC3.CO5.O6C |
40403 | Cc1cc(C)n(C(=O)c2cc(F)c(F)cc2C)n1 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][F][C][=C][Ring1][Branch2][C][N][=Ring1][P] | Cc1cc(C)n(C3=O)n1.c13cc(F)c(F)cc1C |
40404 | Cc1nnc(SCC(=O)Nc2ccccc2O)s1 | [C][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][Ring1][P] | c15ccccc1O.Cc1nnc6s1.C4C3=O.S46.N35 |
40405 | Cc1nnc(SCC(=O)N(C)C2CCCCC2)s1 | [C][C][=N][N][=C][Branch2][Ring1][Ring1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][P] | Cc1nnc6s1.C15CCCCC1.C4C3=O.N35C.S46 |
40406 | Cc1nnc(SCC(=O)OCc2ccccc2)s1 | [C][C][=N][N][=C][Branch1][P][S][C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][P] | Cc1nnc7s1.c16ccccc1.C5C3=O.S57.O34.C46 |
40407 | CCn1c(COc2cccc(C)c2C)nnc1SCC(=O)NC | [C][C][N][C][Branch1][#C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring1][#C][S][C][C][=Branch1][C][=O][N][C] | c15cccc(C)c1C.n17c8nnc19.C6C3=O.CC7.C48.O45.S69.N3C |
40408 | O=C(COc1ccc(Cl)cc1Cl)NCc1cccnc1 | [O][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Cl][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccc(Cl)cc1Cl.c16cccnc1.O=C2C3.O34.N25.C56 |
40409 | CNC(=O)Cc1nc2ccccc2n1CC(=O)Nc1ccc(F)cc1 | [C][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c17nc2ccccc2n16.c15ccc(F)cc1.C3(=O)C7.C6C4=O.CN3.N45 |
40410 | CNC(=O)Cc1nc2ccccc2n1CC(=O)Nc1ccccc1F | [C][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c17nc2ccccc2n16.c15ccccc1F.C3(=O)C7.C6C4=O.CN3.N45 |
40411 | CC(C)(C)c1ccc(OCC(=O)Nc2ccncc2)cc1 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc5cc1.c16ccncc1.CC7(C)C.C4C3=O.O45.N36 |
40412 | COc1cc(NC(=O)N2CCOCC2)cc(OC)c1 | [C][O][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring1][P] | c15cc6cc7c1.N14CCOCC1.C34=O.CO5.N37.O6C |
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