SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)(C)c1nc(CNCCc2ccccn2)cs1 | 907907 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch1][=N][C][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][#C] | c15nc6cs1.c17ccccn1.CC5(C)C.C4C7.C36.N34 |
CCN1CC(C(=O)NCc2cscn2)CC1=O | 1664350 | [C][C][N][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1][C][C][Ring1][=C][=O] | N16CC5CC1=O.c17cscn1.C35=O.CC6.N34.C47 |
Cc1ccc(NC(=O)Cc2nc3ccc(N)cc3o2)cc1 | 1142260 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][O][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | c16nc2ccc(N)cc2o1.Cc1ccc5cc1.C4(=O)C6.N45 |
CC(C#N)(NC(=O)COc1cccc(Cl)c1)C1CC1 | 122504 | [C][C][Branch1][Ring1][C][#N][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c14cccc(Cl)c1.CC56C#N.C2(=O)C3.C16CC1.N25.O34 |
O=C(CSc1ncnc2nc[nH]c12)NCc1ccc(Cl)cc1 | 1606026 | [O][=C][Branch1][S][C][S][C][=N][C][=N][C][N][=C][NH1][C][Ring1][=Branch2][=Ring1][Branch1][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ncnc2nc[nH]c12.c16ccc(Cl)cc1.O=C3C5.S57.N34.C46 |
CN(Cc1ccc(O)cc1)C(=O)c1ccn(-c2cccc(Cl)c2)n1 | 1896961 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][=Ring1][N] | c16ccc(O)cc1.c17cccc(Cl)c1.c15ccn7n1.CN34.C35=O.C46 |
CCCC(C)C(=O)Nc1ncc(C#CCO)s1 | 490924 | [C][C][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Branch1][C][#C][C][O][S][Ring1][=Branch2] | c13ncc(C#CCO)s1.CCCC(C)C2=O.N23 |
Cc1cccc(N(C)CC(=O)Nc2nccs2)c1C | 654839 | [C][C][=C][C][=C][C][Branch2][Ring1][C][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][P][C] | Cc1cccc6c1C.c15nccs1.C4C3=O.N46C.N35 |
CC(C)(C)n1nc(C(=O)Nc2nc3ccccc3[nH]2)cc1C1CC1 | 519842 | [C][C][Branch1][C][C][Branch1][C][C][N][N][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring1][P][C][C][C][Ring1][Ring1] | c15nc2ccccc2[nH]1.n17nc6cc18.CC7(C)C.C46=O.C18CC1.N45 |
COc1ccccc1OCCN(C)C(=O)c1ccc(O)c(Cl)c1 | 1236662 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][O][C][Branch1][C][Cl][=C][Ring1][Branch2] | c17ccc(O)c(Cl)c1.c14ccccc15.C3C6.N26C.C27=O.CO4.O35 |
Cc1nc(N2CCN(c3cnn(C)c(=O)c3)CC2)c2nc(C)oc2n1 | 1402363 | [C][C][=N][C][Branch2][Ring1][=Branch2][N][C][C][N][Branch1][#C][C][C][=N][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][C][Ring1][=C][=C][N][=C][Branch1][C][C][O][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch2] | Cc1nc4c2nc(C)oc2n1.c15cnn(C)c(=O)c1.N14CCN5CC1 |
CNC(=O)NCC(=O)Nc1ccccc1OC(C)(C)C | 1376853 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][Branch1][C][C][C] | c18ccccc16.C7C4=O.C5(C)(C)C.C23=O.CN2.N37.N48.O56 |
COC(=O)c1cc(CNC(=O)c2c[nH]c3cccc(F)c23)oc1C | 1738152 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][O][C][=Ring2][Ring1][Ring1][C] | c18c[nH]c2cccc(F)c12.c17cc9oc1C.C47=O.C58=O.CO4.C69.N56 |
O=C(Nc1ccc(CC(=O)N2CCOCC2C2CC2)cc1)C1CC1 | 1912866 | [O][=C][Branch2][Ring1][S][N][C][=C][C][=C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | c15ccc7cc1.N14CCOCC18.C7C4=O.O=C36.C18CC1.C16CC1.N35 |
CCCn1nc(C(=O)N(Cc2ccco2)CC2CCCO2)ccc1=O | 1579385 | [C][C][C][N][N][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1][C][=C][C][Ring2][Ring1][Branch1][=O] | n17nc6ccc1=O.c19ccco1.C18CCCO1.CCC7.C36=O.N345.C49.C58 |
COc1cccc(-c2nc(-c3ccc(-n4cccn4)nc3)no2)c1 | 872460 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][C][=N][C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][N][=C][Ring1][O][=N][O][Ring1][S][=C][Ring2][Ring1][=Branch1] | c15cccc7c1.c18ccc6nc1.c17nc8no1.n16cccn1.CO5 |
Cc1cc(C)nc(Nc2nc(-c3ccccc3)n[nH]2)n1 | 146770 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc4n1.c15nc6n[nH]1.c16ccccc1.N45 |
CC(C)OC(=O)CCN1CCOc2ccc(F)cc21 | 1314308 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][O] | N15CCOc2ccc(F)cc21.C3(=O)CC5.CC4C.O34 |
COC(=O)C1CN(Cc2cnc(C)n2-c2ccccc2)CCO1 | 1440302 | [C][O][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring2][C][C][=C][N][=C][Branch1][C][C][N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring2][Ring1][Ring1] | C15CN4CCO1.c16cnc(C)n17.c17ccccc1.C35=O.CO3.C46 |
CC(C(=O)NC1CC1)N1CCN(CC(F)F)CC1 | 1672794 | [C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2] | N13CCN4CC1.CC3C2=O.C4C(F)F.C15CC1.N25 |
CCOc1ccc(NC(=O)CNC(=O)OC(C)(C)C)cc1C | 908262 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][C][C] | c17ccc9cc1C.C3(=O)C8.C6(C)(C)C.C24=O.CC5.O57.N39.N48.O26 |
CC(C)Sc1ncccc1C(=O)Nc1cccnc1 | 636334 | [C][C][Branch1][C][C][S][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ncccc15.c14cccnc1.CC3C.C25=O.S36.N24 |
CCCCCNC(=O)Nc1ccnc(C(=O)N(C)C)c1 | 1208620 | [C][C][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] | c16ccnc7c1.CCCCC5.C23=O.C47=O.N4(C)C.N25.N36 |
CN(Cc1nccn1C(F)F)C(=O)c1ccc(S(C)(=O)=O)cc1 | 404381 | [C][N][Branch1][=C][C][C][=N][C][=C][N][Ring1][Branch1][C][Branch1][C][F][F][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c14ccc(S(C)(=O)=O)cc1.c16nccn15.CN23.C5(F)F.C24=O.C36 |
Cc1cccc(NC(=O)CNC(=O)CC2CCCCC2)c1C(N)=O | 1709303 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][Ring2][C][Branch1][C][N][=O] | Cc1cccc6c17.C18CCCCC1.C3(=O)C5.C4(=O)C8.C7(N)=O.N36.N45 |
CCCCN(CC)C(=O)c1onc(-c2ccc(C)cc2)c1N | 1138891 | [C][C][C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][O][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Ring1][N][N] | c16onc7c1N.c17ccc(C)cc1.CCCC4.N345.C36=O.C5C |
Cc1cc(C)cc(NC(=O)N2CCN(CC(=O)NC(C)C)CC2)c1 | 582577 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][Ring1][=N][=C][Ring2][Ring1][#Branch1] | Cc1cc8cc(C)c1.N14CCN6CC1.C6C5=O.C34=O.C7(C)C.N38.N57 |
O=C(CC1C=CCC1)NCCNc1nnnn1-c1ccccc1 | 1884889 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][N][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15nnnn17.c17ccccc1.C16C=CCC1.O=C2C6.C3C4.N23.N45 |
N#Cc1cccnc1SCC(=O)Nc1ccccc1C(F)(F)F | 1601142 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | N#Cc1cccnc16.c14ccccc15.C3C2=O.C5(F)(F)F.S36.N24 |
Cc1nccn1-c1ncccc1NC(=O)Cc1cccc(F)c1 | 627659 | [C][C][=N][C][=C][N][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15ncccc13.c14cccc(F)c1.Cc1nccn15.C2(=O)C4.N23 |
CCCNC(=O)C1CCC(=O)N1C1OC(=O)c2ccccc21 | 84189 | [C][C][C][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C15CCC(=O)N1C1OC(=O)c2ccccc21.CCC4.C35=O.N34 |
C=CCn1nnnc1SCC(=O)NCc1ccco1 | 1833302 | [C][=C][C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | n15nnnc17.c16ccco1.C4C2=O.C=CC5.S47.N23.C36 |
Cn1c(CO)cnc1SCc1c(Cl)cccc1Cl | 11273 | [C][N][C][Branch1][Ring1][C][O][=C][N][=C][Ring1][#Branch1][S][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl] | c14c(Cl)cccc1Cl.Cn1c3cnc15.C3O.S25.C24 |
CN(Cc1ccc(O)cc1)C(=O)CCc1nc(-c2ccco2)no1 | 1233386 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2] | c16ccc(O)cc1.c15nc7no1.C3(=O)CC5.c17ccco1.CN34.C46 |
CC(C)NC(=O)Nc1cc(N2CCCC2=O)ccc1Cl | 591248 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][C][=C][Ring1][N][Cl] | c16cc7ccc1Cl.N17CCCC1=O.CC5C.C34=O.N35.N46 |
CC(=O)c1ccc(OCCCC(=O)N=c2[nH]c3ccccc3[nH]2)cc1 | 130902 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1] | C4CCC(=O)N=c1[nH]c2ccccc2[nH]1.c16ccc5cc1.CC6=O.O45 |
C=C(C)CN(C)S(=O)(=O)c1ccccc1Br | 1438709 | [C][=C][Branch1][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | S3(=O)(=O)c1ccccc1Br.C=C(C)C2.N23C |
O=C(NCCc1ccco1)c1[nH]nc2c1CCCC2 | 336300 | [O][=C][Branch1][O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][C][NH1][N][=C][C][=Ring1][Branch1][C][C][C][C][Ring1][=Branch1] | c15[nH]nc2c1CCCC2.c16ccco1.O=C35.C4C6.N34 |
Cc1ccc(C(=O)N(CCC#N)Cc2cccnc2)cc1N | 322042 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][Branch1][C][C][C][#N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][N] | Cc1ccc6cc1N.c17cccnc1.C4CC#N.C36=O.N345.C57 |
Cc1ccc(NC(=O)CC2=Nc3ccccc3S(=O)(=O)N2)cc1C | 282161 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][N][C][=C][Ring2][Ring1][=Branch1][C] | C4(=O)CC1=Nc2ccccc2S(=O)(=O)N1.Cc1ccc5cc1C.N45 |
CCC1CCC(NC(=O)COc2ccc(C(C)=O)cc2OC)CC1 | 1186362 | [C][C][C][C][C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=C][Ring1][=Branch2][O][C][C][C][Ring2][Ring1][=Branch1] | c15ccc8cc16.C19CCC7CC1.C3(=O)C4.C8(C)=O.CC9.N37.O45.O6C |
CCOC(=O)c1cccc(NC(=O)c2ccco2)c1C | 1613083 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C][C] | c18cccc6c1C.c17ccco1.C38=O.C47=O.CC5.O35.N46 |
CC(C)CCC(=O)Nc1cccc(C(=O)N(C)C)c1 | 386947 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O] | CC(C)CCC2=O.c14cccc5c1.C35=O.N3(C)C.N24 |
CCc1nc2nnc(-c3ccnc(Nc4ccccc4)n3)c(C)n2n1 | 1036459 | [C][C][C][N][=C][N][=N][C][Branch2][Ring1][Ring2][C][=C][C][=N][C][Branch1][#Branch2][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N][=C][Branch1][C][C][N][Ring2][Ring1][Ring2][N][=Ring2][Ring1][#Branch1] | c17nc2nnc8c(C)n2n1.c18ccnc5n1.c16ccccc1.CC7.N56 |
Cc1nnc(CSc2nnc(-c3cccs3)n2CC(N)=O)o1 | 240156 | [C][C][=N][N][=C][Branch2][Ring1][=Branch2][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][C][C][Branch1][C][N][=O][O][Ring2][Ring1][Branch1] | c17nnc8n15.Cc1nnc6o1.c18cccs1.C5C(N)=O.C46.S47 |
CCOC(=O)c1cccc(N(CC)C(=O)c2ccoc2)c1 | 1224212 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][S] | c18cccc7c1.c19ccoc1.C38=O.N467.C49=O.CC5.O35.C6C |
Cc1cc(C(=O)Nc2cccc3c2ccn3C)n(C)n1 | 1673966 | [C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][Ring1][Branch1][C][N][Branch1][C][C][N][=Ring2][Ring1][Ring1] | c15cccc2c1ccn2C.Cc1cc6n(C)n1.C46=O.N45 |
COc1ccc(Cl)c2c1N(Cc1ccccc1F)C(=O)C2=O | 140744 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][Ring1][=C][=O] | c13ccc(Cl)c2c1N(C4)C(=O)C2=O.c14ccccc1F.CO3 |
Cc1ccc(NC(=O)NCC(=O)NCC2CC2)nc1 | 1932725 | [C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][N][=C][Ring2][Ring1][C] | Cc1ccc8nc1.C6C5=O.C34=O.C19CC1.N38.N46.N57.C79 |
O=c1c(COc2cccnc2)cc2cccc3c2n1CCC3 | 1590328 | [O][=C][C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring2][Ring1][C][C][C][C][Ring1][=Branch1] | O=c1c6cc2cccc3c2n1CCC3.c15cccnc1.C46.O45 |
Cc1sc(-n2cccc2)c(C(=O)N2CCn3c(C)nnc3C2)c1C | 970133 | [C][C][S][C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=Ring2][Ring1][=Branch1][C] | N14CCn2c(C)nnc2C1.Cc1sc6c5c1C.n16cccc1.C45=O |
O=C(CCCNC1=NS(=O)(=O)c2ccccc21)NC1CCCC1 | 278496 | [O][=C][Branch2][Ring1][Branch2][C][C][C][N][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][N][C][C][C][C][C][Ring1][Branch1] | N4C1=NS(=O)(=O)c2ccccc21.O=C3CCC4.C15CCCC1.N35 |
CCCCOc1ccc2[nH]c(C)c(C#N)c(=O)c2c1 | 847728 | [C][C][C][C][O][C][=C][C][=C][NH1][C][Branch1][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][C][Ring1][#Branch2][=C][Ring1][=C] | c14ccc2[nH]c(C)c(C#N)c(=O)c2c1.CCCC3.O34 |
Cc1ccccc1NC(=O)COC(=O)c1ccc(N)cc1 | 1597991 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1] | Cc1ccccc15.c16ccc(N)cc1.C3(=O)C4.C26=O.N35.O24 |
COc1cc(CNC(=O)NC2CCCCC2)ccc1OCCO | 757446 | [C][O][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][P][O][C][C][O] | c16cc%10ccc17.C19CCCCC1.C34=O.C5CO.CO6.C8%10.N38.N49.O57 |
COCCOCC(=O)N(C)C1CCN(c2ccccc2)C1=O | 1202989 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O][=O] | C17CCN8C1=O.c18ccccc1.C6C3=O.C4C5.N37C.CO4.O56 |
Cc1ccccc1-n1cnnc1SCCOC(C)C | 584595 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][S][C][C][O][C][Branch1][C][C][C] | Cc1ccccc15.n15cnnc16.C4C2.C3(C)C.S46.O23 |
Cc1ccc(Br)c(C(=O)NC2c3ccccc3CC2O)c1 | 1333605 | [C][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][O][=C][Ring2][Ring1][Ring2] | N4C1c2ccccc2CC1O.Cc1ccc(Br)c5c1.C45=O |
CC(C)CNC(=O)CNS(=O)(=O)c1cccc(C(F)(F)F)c1 | 614808 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | S5(=O)(=O)c1cccc6c1.CC(C)C3.C2(=O)C4.C6(F)(F)F.N23.N45 |
COc1ccc2[nH]cc(CC(=O)Nc3ccc4c(c3)COC4)c2c1 | 1408041 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c16ccc2[nH]cc8c2c1.c17ccc2c(c1)COC2.C8C5=O.CO6.N57 |
COC(=O)c1ncc(Br)c2c(N)cccc12 | 1531703 | [C][O][C][=Branch1][C][=O][C][=N][C][=C][Branch1][C][Br][C][=C][Branch1][C][N][C][=C][C][=C][Ring1][N][Ring1][#Branch1] | c14ncc(Br)c2c(N)cccc12.C34=O.CO3 |
Cc1ccccc1-n1c(C)nnc1SCC(=O)N1CCCCC1C | 119024 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | Cc1ccccc14.n14c5nnc1C.N12CCCCC1C.C3C2=O.S35 |
N#CC1CC(=O)N(c2ccccc2Br)C1 | 218648 | [N][#C][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][Ring1][=N] | N#CC1CC(=O)N3C1.c13ccccc1Br |
CN(C)C(=O)c1cc(NCc2cncs2)ccc1Cl | 750273 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][N][C][C][=C][N][=C][S][Ring1][Branch1][=C][C][=C][Ring1][=N][Cl] | c16cc5ccc1Cl.c17cncs1.CN3C.C36=O.N45.C47 |
Cc1csc(COc2cccc(Br)c2)n1 | 1312451 | [C][C][=C][S][C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=N][Ring1][=C] | c14cccc(Br)c1.Cc1csc5n1.C35.O34 |
Cc1ccccc1-n1ccn(CC(=O)Nc2ccccc2)c(=O)c1=O | 1801037 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Ring1][P][=O] | n16ccn5c(=O)c1=O.Cc1ccccc16.c14ccccc1.C5C3=O.N34 |
COCCCn1c(-c2ccc(OC)cc2)ccc(C#N)c1=O | 1250267 | [C][O][C][C][C][N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][Branch1][Ring1][C][#N][C][Ring1][S][=O] | n15c6ccc(C#N)c1=O.c16ccc4cc1.C3CC5.CO3.O4C |
COCCCNC(=O)c1ccc(C)c(N2CCCC2=O)c1 | 103939 | [C][O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N] | c16ccc(C)c7c1.N17CCCC1=O.C4CC5.C36=O.CO4.N35 |
COC(=O)c1cc(-c2ccc3c(c2)nc(C)n3C)[nH]c1N | 1084685 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][NH1][C][=Ring1][S][N] | c16ccc2c(c1)nc(C)n2C.c15cc6[nH]c1N.C45=O.CO4 |
Cc1ccccc1NC(=O)Cn1nc2c3sccc3ncn2c1=O | 347033 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][N][=C][C][S][C][=C][C][=Ring1][Branch1][N][=C][N][Ring1][=Branch2][C][Ring1][N][=O] | n16nc2c3sccc3ncn2c1=O.Cc1ccccc15.C4(=O)C6.N45 |
O=S1(=O)COCCN1Cc1cccc(C(F)(F)F)c1 | 1416071 | [O][=S][=Branch1][C][=O][C][O][C][C][N][Ring1][#Branch1][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2] | O=S1(=O)COCCN12.c13cccc4c1.C4(F)(F)F.C23 |
CCC(C)NC(=O)C1CC(c2cn(C)nc2C)NS(=O)(=O)N1C | 1024703 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][Branch1][N][C][=C][N][Branch1][C][C][N][=C][Ring1][=Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring1][#C][C] | C15CC6NS(=O)(=O)N1C.c16cn(C)nc1C.CCC4C.C35=O.N34 |
COc1ccc(C(=O)CCC(=O)NCc2c(C)noc2C)cc1F | 1238354 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1][F] | c14ccc6cc1F.C6(=O)CCC3=O.c17c(C)noc1C.CO4.N35.C57 |
Cc1ccc(NC(=O)NC2CCCc3ccccc32)cc1 | 283618 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][=C][Ring2][Ring1][Ring2] | N5C1CCCc2ccccc21.Cc1ccc6cc1.C45=O.N46 |
CCCOCC(=O)Nc1scnc1-c1ccc(F)cc1 | 1882594 | [C][C][C][O][C][C][=Branch1][C][=O][N][C][S][C][=N][C][=Ring1][Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16ccc(F)cc1.c15scnc16.C4C2=O.CCC3.O34.N25 |
Cc1cccc(-c2cncc(C(=O)N3CCOCC3)c2)c1C | 475432 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=C][N][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][=C][Ring2][Ring1][Ring2][C] | Cc1cccc6c1C.c16cncc5c1.N14CCOCC1.C45=O |
O=C(Nc1cccnc1)c1noc2c1CCCCC2 | 1587734 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=N][O][C][=C][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c15noc2c1CCCCC2.c14cccnc1.O=C35.N34 |
CC(=O)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1 | 215 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][S] | c16ccc(S5(=O)=O)cc1.C17CCCO1.CC3=O.N36.N45.C47 |
CC(C(=O)Nc1cccc(Cn2cccn2)c1)c1cccs1 | 1715504 | [C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][N][C][=C][C][=C][S][Ring1][Branch1] | c14cccc7c1.CC6C3=O.n15cccn1.c16cccs1.N34.C57 |
CCOc1nn(CC)cc1C(=O)Nc1ccccc1CC | 186275 | [C][C][O][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C] | c14nn7cc16.c15ccccc18.C26=O.CC3.O34.C7C.N25.C8C |
Cc1nc(Nc2nc(C)c3ccccc3n2)[nH]c(=O)c1CCO | 335766 | [C][C][N][=C][Branch2][Ring1][Ring1][N][C][=N][C][Branch1][C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][O][NH1][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring1][C][C][O] | c15nc(C)c2ccccc2n1.Cc1nc4[nH]c(=O)c16.C6CO.N45 |
Cc1sc(=O)n(CC(=O)NCc2ccc3c(c2)CCC3)c1C | 894379 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=Ring2][Ring1][Ring2][C] | c17ccc2c(c1)CCC2.Cc1sc(=O)n6c1C.C6C4=O.N45.C57 |
CN(Cc1cc(Cl)cn1C)C(=O)c1cccc(OCC(F)F)n1 | 1356406 | [C][N][Branch1][=N][C][C][=C][C][Branch1][C][Cl][=C][N][Ring1][=Branch1][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=N][Ring1][O] | c17cc(Cl)cn1C.c16cccc4n1.C3C(F)F.CN25.C26=O.C57.O34 |
Cc1ccc(OCC(=O)N2CCN(CCO)CC2)c(C)c1 | 458351 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring2] | Cc1ccc5c(C)c1.N13CCN6CC1.C4C3=O.C6CO.O45 |
CCOc1ccc(OCC(=O)N2C(C)CCCC2C)cc1 | 1846311 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | N13C(C)CCCC1C.c16ccc7cc1.C5C3=O.CC4.O46.O57 |
CCC(=O)N1CCCN(C(=O)c2c[nH]c3cccc(F)c23)CC1 | 1384812 | [C][C][C][=Branch1][C][=O][N][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | c16c[nH]c2cccc(F)c12.N14CCCN5CC1.CCC4=O.C56=O |
COc1ccc(F)cc1C(=O)COC(=O)c1c(C)oc(C)c1C | 1783677 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C] | c14ccc(F)cc15.c16c(C)oc(C)c1C.C5(=O)C3.C26=O.CO4.O23 |
COC(=O)CCN(C)S(=O)(=O)c1ccc(F)c(F)c1 | 639981 | [C][O][C][=Branch1][C][=O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | S4(=O)(=O)c1ccc(F)c(F)c1.C2(=O)CC3.N34C.CO2 |
CN(CCOCC1CC1)C(=O)NC1CCSc2c(F)cccc21 | 1903282 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | N4C1CCSc2c(F)cccc21.CN37.C7C5.C18CC1.C34=O.O56.C68 |
COc1ccc(CN(C)C(=O)CN2CCOCC2C2CC2)cc1F | 1374305 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1][F] | c14ccc7cc1F.N16CCOCC18.C3(=O)C6.N35C.C18CC1.CO4.C57 |
O=C(Cn1ccc(=O)[nH]c1=O)N1CCCC1c1ccccc1 | 201608 | [O][=C][Branch1][=C][C][N][C][=C][C][=Branch1][C][=O][NH1][C][Ring1][#Branch1][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | n13ccc(=O)[nH]c1=O.N12CCCC14.c14ccccc1.O=C2C3 |
CCCCCNC(=O)NC1CCC2(CC1)OCCO2 | 577608 | [C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | C16CCC2(CC1)OCCO2.CCCCC5.C34=O.N35.N46 |
Cc1cc(NC(=O)CNC(=O)c2ccc3c(c2)OCO3)no1 | 188753 | [C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | c18ccc2c(c1)OCO2.Cc1cc7no1.C4(=O)C6.C58=O.N47.N56 |
COc1ccc(CCNC(=O)Cc2ccc(OC)cc2)cc1 | 119954 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c14ccc7cc1.c18ccc5cc1.C3(=O)C8.C7C6.CO4.N36.O5C |
O=C(NC1CCCOc2ccc(F)cc21)c1cnns1 | 1835135 | [O][=C][Branch2][Ring1][Ring2][N][C][C][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][N][C][=C][N][=N][S][Ring1][Branch1] | N3C1CCCOc2ccc(F)cc21.c14cnns1.O=C34 |
C=CCNC(=O)C(C)Sc1nnnn1C1CCOCC1 | 941474 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1] | c16nnnn15.C15CCOCC1.C2(=O)C4C.C=CC3.N23.S46 |
Nc1cccc(OCCCn2cc(Cl)ccc2=O)c1 | 793721 | [N][C][=C][C][=C][C][Branch1][P][O][C][C][C][N][C][=C][Branch1][C][Cl][C][=C][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][C] | n15cc(Cl)ccc1=O.Nc1cccc4c1.C3CC5.O34 |
COc1ccc(C(=O)Nc2ncccn2)cc1Br | 342807 | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][C][=C][Ring1][#C][Br] | c14ccc6cc1Br.c15ncccn1.C36=O.CO4.N35 |
O=C(Cc1cn2ccsc2n1)NCc1cccc(-n2cccn2)c1 | 1570695 | [O][=C][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | c15cn2ccsc2n1.c16cccc7c1.n17cccn1.O=C3C5.N34.C46 |
COc1ccc2c(c1)CN(C(=O)COc1ccc(C#N)cc1)CC2 | 783981 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][C][Ring2][Ring1][Ring1] | c15ccc2c(c1)CN3CC2.c16ccc(C#N)cc1.C3(=O)C4.CO5.O46 |
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