SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(CC(C)CNC(=O)c2ccc(NC(C)=O)cc2)cc1 | 1909916 | [C][O][C][=C][C][=C][Branch2][Ring1][N][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.c18ccc7cc1.C9C(C)C6.C38=O.C4(C)=O.CO5.N36.N47 |
CCCn1nc(-c2ccc(OCC)cc2)cc(CC#N)c1=O | 1244115 | [C][C][C][N][N][=C][Branch1][=C][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][C][=C][Branch1][Ring2][C][C][#N][C][Ring2][Ring1][C][=O] | n15nc7cc6c1=O.c17ccc4cc1.CCC5.C6C#N.O34.C3C |
C=C(C)CN1C(=O)CSc2nnc(COc3ccc(OC)cc3)n21 | 1635156 | [C][=C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][N][Ring1][#C][Ring2][Ring1][Ring2] | C=C(C)CN1C(=O)CSc2nnc7n21.c15ccc6cc1.C47.O45.O6C |
Cc1cc(C(C)NC(=O)N2CCCCC2CCO)c(C)s1 | 1483665 | [C][C][=C][C][Branch2][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][O][=C][Branch1][C][C][S][Ring2][Ring1][Ring2] | Cc1cc7c(C)s1.N14CCCCC16.C57C.C34=O.C6CO.N35 |
CC(CNC(=O)Nc1cnn(-c2ccccc2)n1)CC1(C)OCCO1 | 1467935 | [C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=Ring1][O][C][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1] | c16cnn8n1.c18ccccc1.C17(C)OCCO1.CC(C5)C7.C34=O.N35.N46 |
CN(C(=O)c1cc2c([nH]c1=O)CCCC2)c1cccc2ncccc12 | 1358793 | [C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][C][C][Ring1][=Branch2][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15cc2c([nH]c1=O)CCCC2.c14cccc2ncccc12.CN34.C35=O |
CC(C)c1cccc(N(C)C(=O)CCn2ccnn2)c1 | 915903 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][N][C][=C][N][=N][Ring1][Branch1][=C][Ring1][P] | c16cccc4c1.C3(=O)CC5.n15ccnn1.CC6C.N34C |
Cc1nnnn1CC(=O)N1CCCC(C)(c2ccccc2)C1 | 1412655 | [C][C][=N][N][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N] | N13CCCC5(C)C1.Cc1nnnn14.c15ccccc1.C4C3=O |
O=C(Cc1csc(Nc2ccc(F)cc2)n1)NCc1cccnc1 | 291612 | [O][=C][Branch2][Ring1][#Branch1][C][C][=C][S][C][Branch1][=N][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][=N][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc(F)cc1.c17csc5n1.c18cccnc1.O=C3C7.N56.N34.C48 |
CCOC(=O)CSc1nnc(NC(=O)c2cn[nH]n2)s1 | 664902 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=N][NH1][N][=Ring1][Branch1][S][Ring1][=N] | c19nnc7s1.c18cn[nH]n1.C3(=O)C6.C48=O.CC5.O35.S69.N47 |
Cc1ccc(-c2nnc(CCC(=O)N3CCOCC3C3CC3)o2)cc1 | 1370220 | [C][C][=C][C][=C][Branch2][Ring1][#C][C][=N][N][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][O][Ring2][Ring1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7cc1.N14CCOCC16.c17nnc5o1.C5CC4=O.C16CC1 |
Cc1cc(N)cc(S(=O)(=O)N(CC(C)C)C2CC2)c1 | 567036 | [C][C][=C][C][Branch1][C][N][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | Cc1cc(N)cc(S4(=O)=O)c1.C3C(C)C.N345.C15CC1 |
Cc1ccc(C2(O)CCN(S(=O)(=O)c3cn(C)cn3)CC2)nc1 | 913448 | [C][C][=C][C][=C][Branch2][Ring1][S][C][Branch1][C][O][C][C][N][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][N][Branch1][C][C][C][=N][Ring1][=Branch1][C][C][Ring1][S][N][=C][Ring2][Ring1][=Branch1] | S4(=O)(=O)c1cn(C)cn1.C15(O)CCN4CC1.Cc1ccc5nc1 |
COc1ccccc1NC(=O)N(C)Cc1ccc2c(c1)OCO2 | 298468 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.c15ccccc17.C34=O.N46C.CO5.N37.C68 |
Cc1cc(NC(=O)C(C)NC(=O)c2ccco2)c2ncccc2c1 | 1411714 | [C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cc6c2ncccc2c1.C3(=O)C5C.c17ccco1.C47=O.N36.N45 |
CCc1ccccc1NC(=O)CC(NC(C)=O)c1ccccc1 | 160191 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc15.C2(=O)CC47.c17ccccc1.C3(C)=O.CC6.N25.N34 |
CC(C(=O)N(C)CC(=O)N1CCOc2ccccc21)n1cccn1 | 1888212 | [C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][N][C][=C][C][=N][Ring1][Branch1] | N14CCOc2ccccc21.CC6C3=O.n16cccn1.C5C4=O.N35C |
CCCN1CCN(C(=O)Cn2nc(C)cc2C)CC1 | 396871 | [C][C][C][N][C][C][N][Branch1][P][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][S] | N14CCN3CC1.n15nc(C)cc1C.C3(=O)C5.CCC4 |
CC(C)NC(=O)NCc1ccc(C(=O)OC(C)C(N)=O)cc1 | 117994 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][Branch1][C][N][=O][C][=C][Ring1][=C] | c19ccc8cc1.C5(C)C(N)=O.CC6C.C34=O.C28=O.N36.N47.C79.O25 |
CC(C)(C)OC(=O)N1CCN(C(=O)Nc2c(F)cccc2F)CC1 | 995473 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][P] | c18c(F)cccc1F.N14CCN5CC1.CC7(C)C.C34=O.C56=O.O37.N68 |
Cc1cccc(C(=O)NC(C)C(=O)NCC(=O)NC2CC2)c1 | 148077 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | Cc1cccc9c1.C6(C)C4=O.C7C5=O.C39=O.C18CC1.N36.N47.N58 |
Cc1ccc(F)cc1NC(=O)CNC(=O)Nc1ccccc1 | 217057 | [C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1ccc(F)cc16.c17ccccc1.C2(=O)C5.C34=O.N26.N35.N47 |
COc1ccc(Cl)cc1NCC(=O)N1CC(=O)Nc2ccccc21 | 410031 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | N13CC(=O)Nc2ccccc21.c14ccc(Cl)cc16.C5C3=O.CO4.N56 |
CCCn1ncc(-c2cc(C)ccc2C)c(CC#N)c1=O | 1142691 | [C][C][C][N][N][=C][C][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=C][Branch1][Ring2][C][C][#N][C][Ring1][P][=O] | n13ncc5c4c1=O.c15cc(C)ccc1C.CCC3.C4C#N |
CCOc1cccc(NC(=O)C2CN(Cc3ccccc3)CCO2)c1 | 1715681 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][=N][=C][Ring2][Ring1][=Branch1] | c16cccc8c1.C19CN7CCO1.c1%10ccccc1.C49=O.CC5.O56.N48.C7%10 |
CC(=O)c1ccc(OCC(C)C)c(NC(=O)C(C)C)c1 | 795011 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][Ring1][P] | c16ccc4c5c1.C2(=O)C(C)C.C3C(C)C.CC6=O.O34.N25 |
CCN(C(=O)C(C)S(=O)(=O)c1nncn1C)C1CCCCC1 | 634613 | [C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][C][C][Ring1][=Branch1] | C2(=O)C(C)S(=O)(=O)c1nncn1C.C14CCCCC1.N234.CC3 |
N#Cc1cccc(NC(=O)CCC(=O)c2ccc3c(c2)CCC3)c1 | 243747 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][=Branch1] | c16ccc2c(c1)CCC2.N#Cc1cccc5c1.C4(=O)CCC6=O.N45 |
CC(=O)NCCCNC(=O)N1CCC1c1ccccc1 | 624171 | [C][C][=Branch1][C][=O][N][C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccccc1.N14CCC17.C5CC6.CC2=O.C34=O.N25.N36 |
Nc1cc(S(=O)(=O)NCCC2CCCC2)ccc1O | 1639233 | [N][C][=C][C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][P][O] | Nc1cc(S4(=O)=O)ccc1O.C15CCCC1.C3C5.N34 |
CN(CC1CC1)C(=O)Cc1cc2c(cc1Br)OCCO2 | 760489 | [C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][O][C][C][O][Ring1][=Branch2] | c16cc2c(cc1Br)OCCO2.C3(=O)C6.CN34.C15CC1.C45 |
CCn1c(=O)n(CC(=O)NCc2ccco2)c2cccnc21 | 1025453 | [C][C][N][C][=Branch1][C][=O][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n15c(=O)n6c2cccnc21.c17ccco1.C6C3=O.CC5.N34.C47 |
Cc1cccc(C(=O)NC(C)C(=O)NCc2nncn2C2CC2)c1 | 1225062 | [C][C][=C][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | Cc1cccc7c1.c18nncn19.C5(C)C4=O.C37=O.C19CC1.N35.N46.C68 |
CC(=O)N1CCc2cc(C(=O)C(C#N)c3nc4ccccc4o3)ccc21 | 559272 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring2][Ring2][Ring1][#Branch1] | N15CCc2cc6ccc21.c17nc2ccccc2o1.C6(=O)C7C#N.CC5=O |
COc1cccc(NC2CCN(C(=O)Cc3ccc[nH]3)CC2)c1 | 1337327 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][C][Ring1][=C][=C][Ring2][Ring1][Branch1] | c15cccc6c1.C17CCN4CC1.c18ccc[nH]1.C4(=O)C8.CO5.N67 |
COC(=O)CNC(=O)C(N)c1ccc(F)c(C)c1 | 1262009 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2] | c15ccc(F)c(C)c1.C3(=O)C5N.C2(=O)C4.CO2.N34 |
COC(=O)c1ccc2nc(Cc3ccccc3SC)nn2c1 | 1255134 | [C][O][C][=Branch1][C][=O][C][C][=C][C][=N][C][Branch1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=N][N][Ring1][=C][C][=Ring2][Ring1][C] | c15ccc2nc6nn2c1.c17ccccc18.C45=O.CO4.C67.S8C |
CC(C)COC(C)c1noc(CNc2ccc(F)c(F)c2)n1 | 1459770 | [C][C][Branch1][C][C][C][O][C][Branch1][C][C][C][=N][O][C][Branch1][P][C][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][=N][Ring1][#C] | c16ccc(F)c(F)c1.c17noc8n1.CC(C)C3.C47C.O34.C58.N56 |
Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1nccs1)O2 | 545964 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][O][Ring1][P] | Cc1ccc2c(c1)NC(=O)C5O2.c14nccs1.C5C3=O.N34 |
CCCOC(=O)C(O)(c1ccccc1)c1ccccc1 | 53599 | [C][C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C2(=O)C45O.c14ccccc1.c15ccccc1.CCC3.O23 |
C#CCN1CCN(CC(=O)NC(C)c2ccc(F)cc2)CC1 | 1367391 | [C][#C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][Ring1] | N14CCN5CC1.c17ccc(F)cc1.C5C3=O.C#CC4.C67C.N36 |
CCC(CCO)NC(=O)NCc1ccc(O)c(F)c1 | 1167034 | [C][C][C][Branch1][Ring2][C][C][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][O][C][Branch1][C][F][=C][Ring1][Branch2] | c16ccc(O)c(F)c1.CCC4CCO.C23=O.N24.N35.C56 |
CC(NC(=O)c1ccc2c(ccn2C)c1)c1ccccc1 | 1099145 | [C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch1][C][=C][N][Ring1][Branch1][C][=C][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc2c(ccn2C)c1.c16ccccc1.CC46.C35=O.N34 |
CCOC(C)c1noc(CN2CCN(C(=O)c3ccccn3)CC2)n1 | 1125204 | [C][C][O][C][Branch1][C][C][C][=N][O][C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C][=N][Ring2][Ring1][Ring2] | N17CCN4CC1.c19noc%10n1.c18ccccn1.C69C.C48=O.CC5.O56.C7%10 |
CCC1CCC(NS(=O)(=O)c2ccsc2C(=O)OC)CC1 | 1536127 | [C][C][C][C][C][C][Branch2][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][Ring2][Ring1][Ring1] | S4(=O)(=O)c1ccsc16.C17CCC5CC1.C36=O.CC7.N45.O3C |
CCC(C)Oc1ccc(NC(=O)NCc2ccnc(OC)c2)cc1 | 772857 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1] | c17ccc9cc1.c1%10ccnc6c1.CCC5C.C34=O.O57.N39.N48.C8%10.O6C |
Nc1nccnc1C(=O)NCc1ccc2c(c1)OCCO2 | 1273793 | [N][C][=N][C][=C][N][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.Nc1nccnc15.C35=O.N34.C46 |
CC(CCn1cccn1)n1ccnc1-c1cccnc1 | 979104 | [C][C][Branch1][#Branch2][C][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][N][=C][Ring1][=Branch1] | n12ccnc14.c14cccnc1.CC2CC3.n13cccn1 |
Nc1ncccc1-c1cnn(Cc2ccccc2)c1 | 1253372 | [N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][N] | Nc1ncccc15.c15cnn3c1.c14ccccc1.C34 |
Cc1cn2c(CN(C)C(=O)C3CC4CCC3O4)c(C)nc2s1 | 1346685 | [C][C][=C][N][C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][=C][Branch1][C][C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1cn2c8c(C)nc2s1.C17CC2CCC1O2.N56C.C57=O.C68 |
O=S(=O)(NCC1CCC1)c1ccc2c(c1)CCCC2 | 410561 | [O][=S][=Branch1][C][=O][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1] | O=S4(=O)c1ccc2c(c1)CCCC2.C15CCC1.N34.C35 |
C=CCN1CC(C(=O)N(C)Cc2cnccn2)CC1=O | 887347 | [C][=C][C][N][C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][Ring1][S][=O] | N16CC5CC1=O.c17cnccn1.C=CC6.C35=O.N34C.C47 |
CC(=O)Nc1cccc(NCC(=O)Nc2ccc(F)cc2Cl)c1 | 1629636 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl][=C][Ring2][Ring1][Ring1] | c18ccc(F)cc1Cl.c16cccc7c1.C5C4=O.CC3=O.N36.N57.N48 |
Cc1ccc(Cl)cc1NC(=O)COc1cccc(N)c1 | 421623 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | Cc1ccc(Cl)cc15.c14cccc(N)c1.C2(=O)C3.N25.O34 |
COc1cccc2c1OCC(=O)N(c1ccc(C)c(C)c1)C2 | 1681082 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Branch1][#C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S] | c13cccc2c1OCC(=O)N4C2.c14ccc(C)c(C)c1.CO3 |
Cc1cc(=O)c(C(=O)N(C2CCCC2)C2CC2)nn1-c1ccccc1 | 1090306 | [C][C][=C][C][=Branch1][C][=O][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][C][C][C][Ring1][Ring1][=N][N][Ring2][Ring1][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc(=O)c6nn17.c17ccccc1.C14CCCC1.C36=O.N345.C15CC1 |
COC(C)(C(=O)NCC(O)Cc1ccccc1)c1ccccc1 | 1460823 | [C][O][C][Branch1][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C35(C)C2=O.c16ccccc1.c15ccccc1.C4C(O)C6.CO3.N24 |
CNS(=O)(=O)c1ccc(C)c(NC(=O)c2occc2C)c1 | 723033 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][=C][C][=Ring1][Branch1][C][=C][Ring1][S] | S4(=O)(=O)c1ccc(C)c5c1.c16occc1C.C36=O.CN4.N35 |
O=C1OCCN1CCc1nc(-c2ccccc2Cl)cs1 | 822720 | [O][=C][O][C][C][N][Ring1][Branch1][C][C][C][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][S][Ring1][N] | c15ccccc1Cl.O=C1OCCN13.c14nc5cs1.C3C4 |
Cc1ccc(C)c2c(C)c(C(=O)N(C)CC(N)=O)oc12 | 675595 | [C][C][=C][C][=C][Branch1][C][C][C][C][Branch1][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O][O][C][Ring2][Ring1][Ring1][=Ring1][=C] | Cc1ccc(C)c2c(C)c5oc12.C4C(N)=O.C35=O.N34C |
CCOC(=O)NCC#Cc1ccc(N2CCNC2=O)cc1 | 1523062 | [C][C][O][C][=Branch1][C][=O][N][C][C][#C][C][=C][C][=C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][C][=C][Ring1][N] | C6C#Cc1ccc7cc1.N17CCNC1=O.C34=O.CC5.O35.N46 |
Nc1nc(COC(=O)c2ccccc2O)nc2ccccc12 | 1605997 | [N][C][=N][C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | Nc1nc6nc2ccccc12.c15ccccc1O.C35=O.C46.O34 |
CCc1nc(N)n(CC(=O)Nc2ccc(C)cc2C)c(=O)c1C | 687655 | [C][C][C][N][=C][Branch1][C][N][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][C][=Ring2][Ring1][Ring2][C] | c16nc(N)n5c(=O)c1C.c14ccc(C)cc1C.C5C3=O.CC6.N34 |
NC(=O)c1cc(NC(=O)N(Cc2ccccc2)C2CC2)ccc1F | 1847853 | [N][C][=Branch1][C][=O][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=C][Ring2][Ring1][Ring2][F] | c18cc6ccc1F.c19ccccc1.NC8=O.C34=O.N457.C17CC1.N36.C59 |
CC(C)C(=O)Nc1ccc2c(c1)nc1n2CCOC1 | 228300 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][N][Ring1][=Branch1][C][C][O][C][Ring1][=Branch1] | c14ccc2c(c1)nc1n2CCOC1.CC(C)C3=O.N34 |
Cc1noc(COCC(=O)N2C(C)CC(c3ccccc3)C2C)n1 | 1894327 | [C][C][=N][O][C][Branch2][Ring1][=N][C][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][C][=N][Ring2][Ring1][#Branch1] | N14C(C)CC8C1C.Cc1noc7n1.c18ccccc1.C6C4=O.C57.O56 |
CC(C)COCCC(=O)Nc1cnn(-c2ccccc2F)c1 | 1306748 | [C][C][Branch1][C][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring1][N] | c17ccccc1F.c16cnn7c1.C5CC3=O.CC(C)C4.O45.N36 |
CCOC(=O)CC(C)CNC(=O)Nc1ccc(C)nc1 | 1362147 | [C][C][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1] | C2(=O)CC(C)C6.c17ccc(C)nc1.C34=O.CC5.O25.N36.N47 |
O=c1[nH]c(CSc2nnc(NC3CC3)s2)nc2ccccc12 | 147717 | [O][=C][NH1][C][Branch2][Ring1][C][C][S][C][=N][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][S][Ring1][=Branch2][=N][C][=C][C][=C][C][=C][Ring2][Ring1][Branch1][Ring1][=Branch1] | O=c1[nH]c7nc2ccccc12.c18nnc5s1.C16CC1.C47.S48.N56 |
CCCCC(=O)Nc1nc(-c2c[nH]c(C(=O)OC)c2)cs1 | 245324 | [C][C][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][S][C][=C][NH1][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][=C][Ring1][=Branch2][=C][S][Ring1][=C] | CCCCC4=O.c15nc7cs1.c17c[nH]c6c1.C36=O.N45.O3C |
COCC(C)NC(=O)Nc1cccc(-c2nc(C)cs2)c1 | 954686 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][O][C][=N][C][Branch1][C][C][=C][S][Ring1][=Branch1][=C][Ring1][N] | c17cccc8c1.c18nc(C)cs1.C5C6C.C34=O.CO5.N36.N47 |
Cc1cc2ccccc2n1CCCNC(=O)c1ccccn1 | 690503 | [C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | Cc1cc2ccccc2n16.c15ccccn1.C6CC4.C35=O.N34 |
N#Cc1ccc(NC(=O)CCc2ccccc2N)cc1 | 325986 | [N][#C][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][C] | N#Cc1ccc4cc1.c15ccccc1N.C3(=O)CC5.N34 |
COc1ccc(OCCc2cc(N)n(CCO)n2)cc1 | 555337 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][C][C][=C][Branch1][C][N][N][Branch1][Ring2][C][C][O][N][=Ring1][=Branch2][C][=C][Ring2][Ring1][C] | c14ccc5cc1.c17cc(N)n6n1.C3C7.C6CO.CO4.O35 |
Nc1ccc(OCC(=O)NCC(F)(F)F)c(F)c1 | 679340 | [N][C][=C][C][=C][Branch1][P][O][C][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][C][F][=C][Ring1][P] | Nc1ccc4c(F)c1.C5C(F)(F)F.C3C2=O.O34.N25 |
CCN(CC)C(=O)Cn1cc(CO)c2cc(F)ccc21 | 1139227 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch1][Ring1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][N] | n16cc7c2cc(F)ccc21.C3(=O)C6.N345.CC4.C5C.C7O |
Cc1nnc(-c2cccn2CC(=O)Nc2ccc(F)c(Cl)c2)o1 | 866005 | [C][C][=N][N][=C][Branch2][Ring1][N][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][O][Ring2][Ring1][=Branch1] | c14ccc(F)c(Cl)c1.Cc1nnc6o1.c16cccn15.C5C3=O.N34 |
O=C(NC1CCNC1=O)c1cc(COc2cccc(F)c2)[nH]n1 | 917789 | [O][=C][Branch1][#Branch2][N][C][C][C][N][C][Ring1][Branch1][=O][C][C][=C][Branch1][=C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][NH1][N][=Ring1][=C] | c15cccc(F)c1.C16CCNC1=O.c17cc8[nH]n1.O=C37.N36.C48.O45 |
CC(C#N)CN(C)C(=O)c1ccc(COc2ccccc2C#N)o1 | 806421 | [C][C][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][O][Ring1][#C] | c15ccccc1C#N.c17ccc8o1.CC(C#N)C6.N36C.C37=O.C48.O45 |
CC1CCN(C(=O)CNc2cccc(-c3nnnn3C3CC3)c2)CC1 | 1064283 | [C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][=N][C][=N][N][=N][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring1][=C][C][C][Ring2][Ring1][Branch2] | CC1CCN4CC1.c16cccc8c1.c18nnnn17.C4(=O)C5.C17CC1.N56 |
O=C(CCC1CCCO1)Oc1ccc(F)cc1Br | 1192085 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][Branch1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Br] | c13ccc(F)cc1Br.O=C2CC4.C14CCCO1.O23 |
COc1cccc(OC)c1CNc1nnc(C)s1 | 1264695 | [C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c12cccc3c16.c15nnc(C)s1.CO2.O3C.C46.N45 |
CCOC(=O)CCC(=O)Nc1ccc(N2CCCC2=O)cc1 | 115329 | [C][C][O][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | C3(=O)CCC4=O.c16ccc7cc1.N17CCCC1=O.CC5.O35.N46 |
COC1(CNC(=O)c2[nH]c3ccccc3c2Br)CCC1 | 1749885 | [C][O][C][Branch2][Ring1][Branch1][C][N][C][=Branch1][C][=O][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][Br][C][C][C][Ring2][Ring1][C] | c17[nH]c2ccccc2c1Br.C158CCC1.C47=O.CO5.C68.N46 |
CC(C)c1cc(C(N)c2cccs2)c(=O)n(C)n1 | 1243677 | [C][C][Branch1][C][C][C][C][=C][Branch1][N][C][Branch1][C][N][C][=C][C][=C][S][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][N][=Ring1][#C] | c13cc5c(=O)n(C)n1.c14cccs1.CC3C.C45N |
N#Cc1ccc(CS(=O)(=O)NCc2cccnc2)cc1 | 1782889 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | N#Cc1ccc5cc1.c16cccnc1.C5S4(=O)=O.N34.C36 |
O=S(=O)(Cc1ccccc1Cl)Nc1cccnc1 | 96670 | [O][=S][=Branch1][C][=O][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][=C][C][=C][N][=C][Ring1][=Branch1] | c14ccccc1Cl.c13cccnc1.O=S2(=O)C4.N23 |
COCCC(=O)N1CCOC(Cc2cccc(OC)c2)C1 | 230377 | [C][O][C][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][Ring1][#C] | N13CCOC6C1.c17cccc5c1.C4CC3=O.CO4.C67.O5C |
COc1ccc(NC(=O)NCc2cccnc2)cc1OC(F)F | 573928 | [C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P][O][C][Branch1][C][F][F] | c15ccc8cc16.c19cccnc1.O6C(F)F.C34=O.CO5.N38.N47.C79 |
Cc1cc(CSc2nnc(-c3cccs3)n2N)no1 | 1796851 | [C][C][=C][C][Branch2][Ring1][Ring2][C][S][C][=N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][Ring1][#Branch2][N][=N][O][Ring2][Ring1][C] | c16nnc7n1N.Cc1cc5no1.c17cccs1.C45.S46 |
CCC(NC(=O)c1csc(C)n1)c1ccccc1OC | 679479 | [C][C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | c16ccccc13.c15csc(C)n1.CCC46.C25=O.N24.O3C |
CC(C)Cc1nnc(NC(=O)CCc2ccccn2)s1 | 693689 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][S][Ring1][S] | c15nnc4s1.c16ccccn1.C3(=O)CC6.CC(C)C5.N34 |
Cc1ccc(OCC(=O)Nc2nnc(C)s2)c(C)c1 | 1761513 | [C][C][=C][C][=C][Branch2][Ring1][C][O][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc5c(C)c1.c16nnc(C)s1.C4C3=O.O45.N36 |
CC(C)c1c(OC2CC2)cccc1S(N)(=O)=O | 1748549 | [C][C][Branch1][C][C][C][=C][Branch1][#Branch1][O][C][C][C][Ring1][Ring1][C][=C][C][=C][Ring1][#Branch2][S][Branch1][C][N][=Branch1][C][=O][=O] | c15c4cccc1S(N)(=O)=O.CC5C.C13CC1.O34 |
CCN(Cc1ccccc1)C(=O)C(C)Sc1nnc(C)s1 | 703571 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][C][C][S][Ring1][=Branch1] | c16ccccc1.c17nnc(C)s1.C2(=O)C5C.N234.CC3.C46.S57 |
C=CCNC(=O)c1ccc(CN2CCOCC2)cc1 | 312768 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][=N] | c16ccc7cc1.N15CCOCC1.C=CC4.C36=O.N34.C57 |
CC(=O)N1c2ccc(-c3csc(-c4cnccn4)n3)cc2CC1C | 806867 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P][C][C][Ring2][Ring1][Ring2][C] | N15c2ccc7cc2CC1C.c17csc6n1.c16cnccn1.CC5=O |
CC(=O)NCc1ccc(C(=O)Oc2ccc3c(c2)CCC3)s1 | 1859396 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][S][Ring1][P] | c16ccc2c(c1)CCC2.c19ccc8s1.CC5=O.C48=O.N57.C79.O46 |
Cc1ccc(C(=O)N(C)Cc2cnc(N)nc2)cc1N1CCNC1=O | 1415584 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][N][=C][Branch1][C][N][N][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][N][C][C][N][C][Ring1][Branch1][=O] | Cc1ccc5cc17.c16cnc(N)nc1.N17CCNC1=O.C35=O.N34C.C46 |
CC(Oc1ccc(C#N)cc1)C(=O)Nc1nn2cnnc2s1 | 1781377 | [C][C][Branch1][=C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][N][C][=N][N][=C][Ring1][Branch1][S][Ring1][Branch2] | c15ccc(C#N)cc1.c16nn2cnnc2s1.CC4C3=O.O45.N36 |
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