SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)Nc1ccc(O)c(C(=O)N2CCNC(=O)C2)c1 | 663378 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][=C][Ring1][S] | c15ccc(O)c6c1.N14CCNC(=O)C1.CC3=O.C46=O.N35 |
CC(NC(=O)c1cc(-c2ccc(F)cc2)cn1C)c1ccccn1 | 876583 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][N][Ring1][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15cc7cn1C.c17ccc(F)cc1.c16ccccn1.CC46.C35=O.N34 |
CC1(C)CNC(=O)c2nc(-c3nncn3C3CCCCC3)[nH]c2C1 | 881761 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][=C][Branch1][S][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][NH1][C][=Ring1][S][C][Ring2][Ring1][#Branch1] | CC1(C)CNC(=O)c2nc5[nH]c2C1.c15nncn14.C14CCCCC1 |
CCOC(=O)NC(C(=O)Nc1cnc2c(c1)c(C)nn2C)C(C)C | 804933 | [C][C][O][C][=Branch1][C][=O][N][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][Branch1][C][C][=N][N][Ring1][#Branch1][C][C][Branch1][C][C][C] | c18cnc2c(c1)c(C)nn2C.C7(C5=O)C(C)C.C34=O.CC6.O36.N47.N58 |
COc1cc(CC(=O)N2CCC(O)CC2)c(OC)cc1C | 1583193 | [C][O][C][=C][C][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][C] | c14cc6c5cc1C.N13CCC(O)CC1.C6C3=O.CO4.O5C |
COCCN(Cc1ccsc1)C(=O)c1ccccc1C(F)(F)F | 593549 | [C][O][C][C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c16ccccc18.c17ccsc1.C8(F)(F)F.C3C4.N245.C26=O.CO3.C57 |
CCCOc1c(CN2CC3(CCOC3)CCC2=O)cccc1OC | 1404354 | [C][C][C][O][C][=C][Branch2][Ring1][Ring1][C][N][C][C][Branch1][#Branch1][C][C][O][C][Ring1][Branch1][C][C][C][Ring1][#Branch2][=O][C][=C][C][=C][Ring2][Ring1][C][O][C] | N17CC2(CCOC2)CCC1=O.c15c6cccc18.CCC4.O45.C78.O6C |
CC1CCCN(C(=O)c2ccc(C(=O)N3CCCC(C)C3)s2)C1 | 826727 | [C][C][C][C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][S][Ring1][=C][C][Ring2][Ring1][=Branch1] | CC1CCCN4C1.N15CCCC(C)C1.c16ccc7s1.C46=O.C57=O |
CC1CN(C(=O)c2cc(-c3cccs3)[nH]n2)CC(C)O1 | 432849 | [C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][N][=Ring1][#Branch2][C][C][Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1CN4CC(C)O1.c15cc6[nH]n1.c16cccs1.C45=O |
CC(=O)N1CCN(C(=O)CCc2nc3ccccc3s2)CC1 | 123185 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring2][Ring1][Ring1] | c16nc2ccccc2s1.N14CCN5CC1.C5(=O)CC6.CC4=O |
COc1ccccc1OS(=O)(=O)c1ccccc1Br | 285107 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br] | O3S(=O)(=O)c1ccccc1Br.c12ccccc13.CO2 |
COc1cc(C(=O)NC(C)CCc2ccccc2)on1 | 1399166 | [C][O][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][N][=Ring2][Ring1][C] | c14cc6on1.c17ccccc1.C5(C)CC7.C36=O.CO4.N35 |
NC(=O)C1CCCC1NC(=O)Nc1ccc2c(c1)COC2 | 1425906 | [N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1] | c15ccc2c(c1)COC2.C17CCCC16.NC7=O.C34=O.N36.N45 |
CCc1cccc(C)c1NC(=O)CSc1nc2c(c(=O)[nH]1)CCC2 | 176445 | [C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][Branch1][Branch2][C][=Branch1][C][=O][NH1][Ring1][#Branch1][C][C][C][Ring1][Branch2] | c17nc2c(c(=O)[nH]1)CCC2.c16cccc(C)c15.C3(=O)C4.CC6.N35.S47 |
CCC(NC(=O)Cc1c(F)cccc1F)c1noc(C)n1 | 1300494 | [C][C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c15c(F)cccc1F.c14noc(C)n1.CCC34.C2(=O)C5.N23 |
Cc1ccc(NC(=O)C(C)Sc2nncn2C(C)C)c(C)c1 | 292581 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc5c(C)c1.c17nncn16.C3(=O)C4C.C6(C)C.N35.S47 |
CS(=O)(=O)Nc1ccc(C(F)(F)F)cc1Cl | 286111 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c13ccc4cc1Cl.CS2(=O)=O.C4(F)(F)F.N23 |
COC(=O)c1cc(CNC(=O)C2CCCO2)oc1C | 992459 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][O][C][=Ring1][=C][C] | c17cc8oc1C.C16CCCO1.C37=O.C46=O.CO3.C58.N45 |
CN(Cc1cccs1)c1ncccc1Br | 568862 | [C][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][C][=C][C][=C][Ring1][=Branch1][Br] | c13ncccc1Br.c14cccs1.CN23.C24 |
CCNC(=O)c1csc(COc2c(OC)cccc2OC)n1 | 469274 | [C][C][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][C][O][C][=C][Branch1][Ring1][O][C][C][=C][C][=C][Ring1][Branch2][O][C][=N][Ring1][P] | c15c6cccc17.c19csc%10n1.C39=O.CC8.N38.C4%10.O45.O6C.O7C |
COc1ncc(C(=O)Nc2ccc(F)c(F)c2)c(C)n1 | 1854065 | [C][O][C][=N][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][C][Branch1][C][C][=N][Ring2][Ring1][C] | c14ncc6c(C)n1.c15ccc(F)c(F)c1.C36=O.CO4.N35 |
COC(=O)c1ccc(N2CCCC2)c(NC(=O)NCc2cn[nH]n2)c1 | 1023199 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][=N][NH1][N][=Ring1][Branch1][=C][Ring2][Ring1][Branch1] | c19ccc7c8c1.N17CCCC1.c1%10cn[nH]n1.C39=O.C45=O.CO3.N48.N56.C6%10 |
O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)C2CC2)CC1 | 1614565 | [O][=C][Branch1][=N][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O] | c15ccc(Cl)cc1.C16CCN4CC1.O=C36.C47=O.C17CC1.N35 |
CCOC(=O)c1cc(-c2ccc3c(c2)OCCO3)on1 | 277057 | [C][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][P][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][O][N][=Ring1][#C] | c17ccc2c(c1)OCCO2.c16cc7on1.C46=O.CC5.O45 |
COCCN(Cc1ccco1)C(=O)NCc1cscn1 | 1840148 | [C][O][C][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][=C][S][C][=N][Ring1][Branch1] | c18ccco1.c19cscn1.C4C5.N256.C23=O.CO4.C68.N37.C79 |
CCCn1nc(C(=O)NC(C)C(O)c2ccc(OC)cc2)ccc1=O | 1388774 | [C][C][C][N][N][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][=C][C][Ring2][Ring1][Branch1][=O] | n17nc6ccc1=O.c18ccc4cc1.C5(C)C8O.CCC7.C36=O.N35.O4C |
CCN(c1ccc(F)c(N)c1)S(=O)(=O)c1ccccc1C | 427700 | [C][C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | S3(=O)(=O)c1ccccc1C.c14ccc(F)c(N)c1.N234.CC2 |
CCn1c(C2CC(=O)N(Cc3ccccc3)C2)nc2ccccc21 | 84003 | [C][C][N][C][Branch2][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | n14c7nc2ccccc21.C17CC(=O)N5C1.c16ccccc1.CC4.C56 |
CCOC(=O)C(C)(C#N)Cc1ccc(OC)c(C)c1 | 787031 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][Ring1][C][#N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][C][=C][Ring1][=Branch2] | C2(=O)C(C)(C#N)C5.c15ccc4c(C)c1.CC3.O23.O4C |
COc1ccc(F)cc1NC(=O)c1n[nH]c2c1CCC2 | 1447722 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][Ring1][Branch1][C][C][C][Ring1][Branch1] | c14ccc(F)cc15.c16n[nH]c2c1CCC2.C36=O.CO4.N35 |
COCCOCC(=O)NCC1CCOc2ccccc2C1 | 1452515 | [C][O][C][C][O][C][C][=Branch1][C][=O][N][C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][O] | C18CCOc2ccccc2C1.C6C3=O.C4C5.CO4.O56.N37.C78 |
CCOC(=O)CCC(C)NC(=O)N1CCCCC1CC | 1366544 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C] | C2(=O)CCC6C.N14CCCCC17.C34=O.CC5.O25.N36.C7C |
N#Cc1ccc(NC(=O)NCCS(=O)(=O)c2ccccc2)cc1 | 629760 | [N][#C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | C5CS(=O)(=O)c1ccccc1.N#Cc1ccc6cc1.C34=O.N36.N45 |
COc1ccc2cc(C(=O)N3CCNC(=O)C3)ccc2c1 | 367488 | [C][O][C][=C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][Ring1][#Branch1][C][=C][C][Ring1][#C][=C][Ring2][Ring1][Ring1] | c15ccc2cc6ccc2c1.N14CCNC(=O)C1.C46=O.CO5 |
Cc1cccc(N(C)C(=O)c2nc3nccc(C)n3n2)c1 | 1004093 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][N][=C][N][=C][C][=C][Branch1][C][C][N][Ring1][#Branch1][N][=Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c16nc2nccc(C)n2n1.Cc1cccc5c1.N45C.C46=O |
Cc1sc(=O)n(CC(=O)NCc2ccnc(-n3cccn3)c2)c1C | 1683850 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][C][=Ring2][Ring1][=Branch1][C] | Cc1sc(=O)n6c1C.c17ccnc8c1.n18cccn1.C6C4=O.N45.C57 |
Cc1ccc(CNC(=O)COc2ccccc2N)cc1 | 353366 | [C][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][Ring2][Ring1][Ring1] | Cc1ccc7cc1.c15ccccc1N.C3(=O)C4.C67.N36.O45 |
CC(O)(CNC(=O)c1ccccc1)c1ccc(F)cc1 | 536735 | [C][C][Branch1][C][O][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c14ccccc1.CC5(O)C3.C24=O.N23 |
CC(C)CCn1nc(-c2cccnc2)cc(N)c1=O | 1143986 | [C][C][Branch1][C][C][C][C][N][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Branch1][C][N][C][Ring1][=N][=O] | n13nc4cc(N)c1=O.c14cccnc1.CC(C)CC3 |
CCCN(Cc1ccc(C#N)cc1)C(=O)NC(C)c1c(C)noc1C | 1047425 | [C][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | c17ccc(C#N)cc1.c18c(C)noc1C.CCC4.N245.C23=O.C68C.C57.N36 |
COc1ccccc1-n1cnnc1SCC(=O)NC(C)(C)C | 100872 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=N][N][=C][Ring1][Branch1][S][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C] | c13ccccc16.n16cnnc17.C5C2=O.C4(C)(C)C.CO3.S57.N24 |
CCCS(=O)(=O)N1CCCC(c2nc(-c3ccccc3)c[nH]2)C1 | 1018209 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][NH1][Ring1][O][C][Ring1][P] | N14CCCC5C1.CCCS4(=O)=O.c15nc6c[nH]1.c16ccccc1 |
N#Cc1c2n(c(=O)n(CC(O)COc3ccccc3F)c1=O)CCC2 | 529444 | [N][#C][C][=C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][P][C][C][Branch1][C][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][Ring2][Ring1][Ring1][=O][C][C][C][Ring2][Ring1][=Branch1] | N#Cc1c2n(c(=O)n6c1=O)CCC2.c15ccccc1F.C6C(O)C4.O45 |
Cn1c(=O)c2c(nc([S+]([O-])Cc3ccccn3)n2C)n(C)c1=O | 1083202 | [C][N][C][=Branch1][C][=O][C][=C][Branch2][Ring1][=Branch1][N][=C][Branch1][=C][S+1][Branch1][C][O-1][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][=C][C][N][Branch1][C][C][C][Ring2][Ring1][Branch1][=O] | Cn1c(=O)c2c(nc([S+]([O-])C4)n2C)n(C)c1=O.c14ccccn1 |
CCN(CC)C(=O)N1CCN(C(=O)C(C)c2ccsc2)CC1 | 1456840 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][S][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][#C] | N14CCN5CC1.C5(=O)C8C.c18ccsc1.N367.C34=O.CC6.C7C |
Cc1cc(F)ccc1CCNC(=O)Cc1n[nH]c2ccccc12 | 1904504 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1] | c15n[nH]c2ccccc12.Cc1cc(F)ccc16.C3(=O)C5.C6C4.N34 |
CC(C)N1CC(C(=O)NCC(C)(C)C(N)=O)CC1=O | 1203846 | [C][C][Branch1][C][C][N][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][C][C][Branch1][C][N][=O][C][C][Ring1][#C][=O] | N15CC4CC1=O.C3C(C)(C)C(N)=O.CC5C.C24=O.N23 |
O=C(c1ccc[nH]1)N1CCC2(CC(Nc3cccnc3)CO2)C1 | 1514235 | [O][=C][Branch1][Branch2][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][Branch2][Ring1][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][C][O][Ring1][N][C][Ring1][S] | N14CCC2(CC6CO2)C1.c15cccnc1.c17ccc[nH]1.O=C47.N56 |
COC(=O)c1ccc(OC(C)C)c(NC(=O)C2CC2C)c1 | 853546 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring1][P] | c19ccc6c7c1.C18CC1C.C39=O.C5(C)C.C48=O.CO3.O56.N47 |
CCC(C)NC(=O)CCNC(=O)N(C)Cc1cscn1 | 675443 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][S][C][=N][Ring1][Branch1] | C2(=O)CC6.c18cscn1.CCC5C.C34=O.N47C.N25.N36.C78 |
COc1cccc2c1C(C(=O)N1CCOCC1)CC2=O | 1672911 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N][=O] | c14cccc2c1C(C3=O)CC2=O.N13CCOCC1.CO4 |
Oc1cccc(C2CN(CC3=CCCOC3)CCO2)c1 | 1745139 | [O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][C][N][Branch1][#Branch2][C][C][=C][C][C][O][C][Ring1][=Branch1][C][C][O][Ring1][=N][=C][Ring2][Ring1][Ring1] | Oc1cccc5c1.C15CN4CCO1.C4C1=CCCOC1 |
CN(CCc1ccccn1)C(=O)c1ccccc1F | 62799 | [C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.c15ccccn1.CN23.C3C5.C24=O |
CC1=C(C(=O)NCc2cccnc2-n2cncn2)C(C)NC(=O)N1 | 1686214 | [C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | CC1=C(C3=O)C(C)NC(=O)N1.c15cccnc16.n16cncn1.N34.C45 |
CN(Cc1ccc(F)cc1)C(=O)NCCCN1CCCCCC1=O | 740278 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O] | N16CCCCCC1=O.c17ccc(F)cc1.C5CC6.CN24.C23=O.C47.N35 |
COc1cc(CO)ccc1Oc1nnnn1-c1ccc(C(N)=O)cc1 | 42245 | [C][O][C][=C][C][Branch1][Ring1][C][O][=C][C][=C][Ring1][Branch2][O][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c13cc6ccc14.c17ccc5cc1.c12nnnn17.C5(N)=O.CO3.C6O.O24 |
O=C(Nc1ccc2c(c1)OCO2)Nc1ccc2c(c1)C(=O)NCC2 | 960993 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Ring1][Branch2] | c16ccc2c(c1)C(=O)NCC2.c15ccc2c(c1)OCO2.O=C34.N35.N46 |
CC(=O)c1cccc(NS(=O)(=O)c2ccccc2O)c1 | 975762 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring1][P] | S3(=O)(=O)c1ccccc1O.c15cccc4c1.CC5=O.N34 |
Cc1cc(C(=O)N(Cc2ccco2)c2nc3ccccc3s2)on1 | 230110 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][N][=Ring2][Ring1][#Branch1] | c16nc2ccccc2s1.Cc1cc7on1.c18ccco1.C47=O.N456.C58 |
CC(C)C(CNC(=O)c1ccccn1)N1CCOCC1 | 563942 | [C][C][Branch1][C][C][C][Branch1][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | CC(C)C3C4.c15ccccn1.N13CCOCC1.C25=O.N24 |
CCOc1ccc2cc(C(=O)NCC(=O)NC(C)(C)C)[nH]c2c1 | 646016 | [C][C][O][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][NH1][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c16ccc2cc9[nH]c2c1.C7C4=O.C8(C)(C)C.C39=O.CC5.O56.N37.N48 |
CCCS(=O)(=O)NCC(=O)Nc1c(C)cccc1C | 622539 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C] | c15c(C)cccc1C.CCCS4(=O)=O.C3C2=O.N34.N25 |
NC(=O)NCCC(=O)NCCc1ccccc1Cl | 688039 | [N][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c16ccccc1Cl.C4CC3=O.NC2=O.C5C6.N24.N35 |
Cn1cnc(S(=O)(=O)NCC(O)C2CCCCC2)c1 | 1488771 | [C][N][C][=N][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C] | Cn1cnc(S4(=O)=O)c1.C15CCCCC1.C3C5O.N34 |
COc1ccc(C)c(NC(=O)NC(C)CCCC(C)(C)O)c1 | 1471275 | [C][O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][O][=C][Ring2][Ring1][Ring2] | C5(C)CCCC(C)(C)O.c14ccc(C)c6c1.C23=O.CO4.N26.N35 |
CCN(Cc1nc2c(cnn2C)c(=O)[nH]1)c1cccc(F)c1 | 1840652 | [C][C][N][Branch2][Ring1][Branch1][C][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][=Branch1][C][=O][NH1][Ring1][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16nc2c(cnn2C)c(=O)[nH]1.c15cccc(F)c1.N345.CC3.C46 |
N#Cc1cccc(S(=O)(=O)NCCc2ccccn2)c1 | 306466 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | N#Cc1cccc(S4(=O)=O)c1.c15ccccn1.C3C5.N34 |
Cc1ccc(C(O)Cn2cnc3sc4c(c3c2=O)CCC4)c(C)c1 | 1057408 | [C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][O][C][N][C][=N][C][S][C][=C][Branch1][Branch2][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][C][C][C][Ring1][Branch2][C][Branch1][C][C][=C][Ring2][Ring1][#Branch1] | n15cnc2sc3c(c2c1=O)CCC3.Cc1ccc6c(C)c1.C6(O)C5 |
CC(C)(C)NC(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2 | 576797 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | C3(=O)CCS(=O)(=O)c1ccc2c(c1)CCC2.CC4(C)C.N34 |
Cc1ccc(CNc2cccc(C(=O)N3CCOCC3)c2C)c(C)c1 | 1584605 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][C][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc8c(C)c1.c16cccc7c1C.N14CCOCC1.C47=O.C58.N56 |
CCN1C(=O)C(C)c2cc(C(O)C(C)(C)C)ccc21 | 799106 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=C][C][Branch1][=N][C][Branch1][C][O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][N][Ring1][P] | CCN1C(=O)C(C)c2cc3ccc21.C3(O)C(C)(C)C |
CCCCN(Cc1ccccc1Cl)C(=O)NCc1ncn(C)n1 | 1741378 | [C][C][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | c18ccccc1Cl.c17ncn(C)n1.CCCC4.N245.C23=O.C58.N36.C67 |
Cc1cc(O)c2c(C)c(CC(=O)N3CCCC3)c(=O)oc2c1 | 96707 | [C][C][=C][C][Branch1][C][O][=C][C][Branch1][C][C][=C][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][O][C][Ring1][S][=C][Ring2][Ring1][Branch1] | Cc1cc(O)c2c(C)c5c(=O)oc2c1.N14CCCC1.C5C4=O |
Cc1cc(C(=O)Nc2cnn(Cc3cn4ccccc4n3)c2)on1 | 812220 | [C][C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][#C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=Ring1][#C][O][N][=Ring2][Ring1][#Branch1] | c19cn2ccccc2n1.Cc1cc7on1.c16cnn8c1.C57=O.N56.C89 |
CCC(C)NC(=O)COC(=O)c1cncc(Br)c1 | 80667 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c16cncc(Br)c1.CCC5C.C3(=O)C4.C26=O.N35.O24 |
CCOc1cc(C(=O)NC(C)(C)CC)ccc1OC | 481210 | [C][C][O][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][Ring1][=C][O][C] | c14cc7ccc15.C6(C)(C)CC.C27=O.CC3.O34.N26.O5C |
Cc1n[nH]c(=O)c(C(=O)N2CCC(CO)CC2)c1C | 496356 | [C][C][=N][NH1][C][=Branch1][C][=O][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=C][Ring1][P][C] | Cc1n[nH]c(=O)c4c1C.N13CCC5CC1.C34=O.C5O |
COc1cccc(-c2nsc(NC(=O)Cc3ccon3)n2)c1 | 1114730 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=N][S][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=C][O][N][=Ring1][Branch1][=N][Ring1][=C][=C][Ring2][Ring1][Ring2] | c15cccc8c1.c18nsc6n1.c17ccon1.C4(=O)C7.CO5.N46 |
COc1ccc(C(C)NC(=O)c2ccc3c(c2)CCC(=O)N3)cc1F | 370313 | [C][O][C][=C][C][=C][Branch2][Ring1][=N][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][F] | c17ccc2c(c1)CCC(=O)N2.c15ccc8cc1F.C68C.C47=O.CO5.N46 |
Cc1occc1C(=O)Nc1nc2ccc(F)cc2s1 | 248392 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][#Branch2] | c14nc2ccc(F)cc2s1.Cc1occc15.C35=O.N34 |
Cn1cnnc1CNCC(O)c1ccccc1Cl | 719591 | [C][N][C][=N][N][=C][Ring1][Branch1][C][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.Cn1cnnc14.C3C5O.C24.N23 |
Cc1csc(N2CCCN(C(=O)c3ccc[nH]c3=O)CC2)n1 | 1669246 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][C][C][Ring1][S][=N][Ring2][Ring1][Branch1] | N15CCCN4CC1.c16ccc[nH]c1=O.Cc1csc5n1.C46=O |
O=C(Nc1ccc2c(c1)OCCO2)c1cnc(-c2ccccc2)s1 | 1633880 | [O][=C][Branch2][Ring1][C][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][O] | c14ccc2c(c1)OCCO2.c15cnc6s1.c16ccccc1.O=C35.N34 |
Cc1cnc2c(c1)N(C(=O)c1cc3ccccc3oc1=O)CCO2 | 1923748 | [C][C][=C][N][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Ring1][#Branch2][=O][C][C][O][Ring2][Ring1][Ring2] | Cc1cnc2c(c1)N4CCO2.c15cc2ccccc2oc1=O.C45=O |
O=C1N(CCOc2ccccc2)c2ccccc2C12OCCO2 | 165542 | [O][=C][N][Branch1][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][C][O][C][C][O][Ring1][Branch1] | O=C1N(CC3)c2ccccc2C12OCCO2.c14ccccc1.O34 |
O=C(NC1CC1)c1ccc(COc2c(F)c(F)cc(F)c2F)o1 | 31043 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch2][Ring1][Branch1][C][O][C][=C][Branch1][C][F][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][=Branch2][F][O][Ring1][P] | c15c(F)c(F)cc(F)c1F.c17ccc8o1.O=C37.C16CC1.N36.C48.O45 |
O=C(Nc1cccc2nc(C(F)(F)F)[nH]c12)c1ccc(F)cc1 | 94839 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][C][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][NH1][C][Ring1][=N][=Ring1][=Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14cccc2nc6[nH]c12.c15ccc(F)cc1.C6(F)(F)F.O=C35.N34 |
OCc1nc2cc(Cl)ccc2n1Cc1ccccc1F | 977235 | [O][C][C][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14nc2cc(Cl)ccc2n13.c15ccccc1F.OC4.C35 |
Cc1cc(C)nc(N2CCCC(c3nc(C)no3)C2)n1 | 1026919 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch1][N][C][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][Ring1][N][=N][Ring2][Ring1][Ring1] | Cc1cc(C)nc4n1.N14CCCC5C1.c15nc(C)no1 |
O=C(c1ncc(F)cc1F)N1CC2CCC1CN(c1ncccn1)C2 | 1409948 | [O][=C][Branch1][=N][C][=N][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][N][C][C][C][C][C][Ring1][=Branch1][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N] | N13CC2CCC1CN4C2.c15ncc(F)cc1F.c14ncccn1.O=C35 |
COC(=O)Nc1ccccc1C(=O)N1CCC(C)CC1 | 452600 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1] | c15ccccc16.N14CCC(C)CC1.C23=O.C46=O.CO2.N35 |
Cc1ncc(CC(=O)N2CCC(C)(O)C(C)C2)c(=O)[nH]1 | 1413453 | [C][C][=N][C][=C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][C][C][C][Ring1][=Branch2][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring1] | N13CCC(C)(O)C(C)C1.Cc1ncc4c(=O)[nH]1.C4C3=O |
Cc1ccoc1C(=O)N1c2ccccc2CC1C(N)=O | 857086 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][=Branch2][C][Branch1][C][N][=O] | N13c2ccccc2CC14.Cc1ccoc15.C35=O.C4(N)=O |
CN(Cc1ccsc1)C(=O)c1cccc(-n2cccn2)c1 | 1157413 | [C][N][Branch1][=Branch2][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | c15cccc7c1.c16ccsc1.n17cccn1.CN34.C35=O.C46 |
CNC(=O)C1CC2CN(C(=O)NC3CCCCCC3)CC1O2 | 1517728 | [C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][P][O][Ring1][S] | C18CC2CN5CC1O2.C17CCCCCC1.C48=O.C56=O.CN4.N67 |
CC(C)C(=O)Nc1ccc(CNC(=O)Cn2cccnc2=O)cc1 | 379672 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][N][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][Ring1][=Branch1][=O][C][=C][Ring2][Ring1][C] | c16ccc8cc1.n17cccnc1=O.CC(C)C3=O.C4(=O)C7.N36.C58.N45 |
O=C(CNC(=O)c1ccco1)NCCc1cc(Cl)cc(Cl)c1 | 985991 | [O][=C][Branch1][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c17cc(Cl)cc(Cl)c1.c16ccco1.O=C2C4.C36=O.C5C7.N34.N25 |
Cc1ccc(C(C)(O)CNC(=O)c2sccc2OC(F)F)o1 | 1048390 | [C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][O][C][Branch1][C][F][F][O][Ring2][Ring1][Branch1] | Cc1ccc7o1.c16sccc14.C7(C)(O)C5.O4C(F)F.C36=O.N35 |
O=C1CCc2cc(NC(=O)N(CCO)Cc3ccccc3)ccc2N1 | 1721175 | [O][=C][C][C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1CCc2cc8ccc2N1.c19ccccc1.C45=O.N567.C6CO.N48.C79 |
Cc1cc(NC(=O)NC2CCCCC2C)n(C)n1 | 584316 | [C][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][N][Branch1][C][C][N][=Ring1][P] | Cc1cc5n(C)n1.C16CCCCC1C.C34=O.N35.N46 |
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