SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(=O)N1CCN(C(=O)c2nc(C)sc2Cc2ccccc2)CC1 | 1469670 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][N][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][Branch1] | N13CCN4CC1.c15nc(C)sc16.c17ccccc1.CC3=O.C45=O.C67 |
C#Cc1cccc(N(CC(=O)NC)C(=O)c2cc(C)no2)c1 | 854558 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | C#Cc1cccc6c1.c17cc(C)no1.C5C3=O.N456.C47=O.N3C |
O=C(COC(=O)c1ccco1)c1cccc(Br)c1 | 1587924 | [O][=C][Branch1][=C][C][O][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccc(Br)c1.c14ccco1.O=C5C3.C24=O.O23 |
O=C(N=c1[nH]c2ccccc2[nH]1)c1cccnc1N1CCOCC1 | 1851098 | [O][=C][Branch1][#C][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][O][C][C][Ring1][=Branch1] | O=C4N=c1[nH]c2ccccc2[nH]1.c14cccnc13.N13CCOCC1 |
CC(C)CCSc1n[nH]c(=O)n1CCc1ccccc1 | 206377 | [C][C][Branch1][C][C][C][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15n[nH]c(=O)n13.c14ccccc1.CC(C)CC2.C3C4.S25 |
CCS(=O)(=O)N1CCC(C(=O)NCc2ccncc2)CC1 | 156612 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][Ring1][S] | N15CCC6CC1.c17ccncc1.CCS5(=O)=O.C36=O.N34.C47 |
O=C(NC1CCCC1)c1cccn1-c1nnc(N2CCCCC2)s1 | 1792067 | [O][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][N][Ring1][Branch1][C][=N][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O] | c16cccn17.c17nnc4s1.N14CCCCC1.C15CCCC1.O=C36.N35 |
O=C(Nc1cccnc1)N1CCC(C(O)C(F)(F)F)CC1 | 1352232 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][Branch1][=N][C][Branch1][C][O][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N] | N13CCC5CC1.c14cccnc1.C5(O)C(F)(F)F.O=C23.N24 |
CCOC(=O)CN(C(=O)Cc1ccc(Cl)cc1)C1CC1 | 567686 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][P][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c17ccc(Cl)cc1.C2(=O)C5.C3(=O)C7.N356.C16CC1.CC4.O24 |
COCCN(C)S(=O)(=O)NC1(c2ccc(Cl)cc2)CC1 | 954210 | [C][O][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2] | N4(C)S(=O)(=O)N5.c16ccc(Cl)cc1.C156CC1.C3C4.CO3 |
CNC(=O)NCC1CCC(CNC(=O)NC)CC1 | 49379 | [C][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Ring1][N] | C18CCC9CC1.C23=O.C45=O.CN2.N36.C68.C79.N47.N5C |
COC(=O)C1CCCN(C(=O)c2ccc(C)cc2)C1 | 1717942 | [C][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][Ring1][#C] | C15CCCN4C1.c16ccc(C)cc1.C35=O.C46=O.CO3 |
O=C(NCC1Cc2ccccc2O1)c1sccc1-n1cnnn1 | 799603 | [O][=C][Branch1][S][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][S][C][=C][C][=Ring1][Branch1][N][C][=N][N][=N][Ring1][Branch1] | C16Cc2ccccc2O1.c15sccc17.n17cnnn1.O=C35.N34.C46 |
CCCCc1nnc2sc(COc3ccc(OC)cc3)nn12 | 212078 | [C][C][C][C][C][=N][N][=C][S][C][Branch1][#C][C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][N][Ring2][Ring1][C][Ring1][#C] | c17nnc2sc8nn12.c15ccc6cc1.CCCC7.C48.O45.O6C |
COc1ccccc1OCCC(=O)N(C)c1ccc(Cl)cn1 | 1115454 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | c14ccccc15.c16ccc(Cl)cn1.C3CC2=O.N26C.CO4.O35 |
COc1ccc(C(O)CCC(=O)N(C)C)cc1Cl | 706894 | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][C][O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Ring1][#C][Cl] | c13ccc4cc1Cl.C4(O)CCC2=O.N2(C)C.CO3 |
COCCCOc1cccc(CN2CCOC3(CCCC3)C2)c1 | 1445742 | [C][O][C][C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][N][C][C][O][C][Branch1][#Branch1][C][C][C][C][Ring1][Branch1][C][Ring1][#Branch2][=C][Ring1][P] | N17CCOC2(CCCC2)C1.c16cccc8c1.C4CC5.CO4.O56.C78 |
CCN1C(=O)C2(OCCCO2)c2c(C)ccc(C)c21 | 1779073 | [C][C][N][C][=Branch1][C][=O][C][Branch1][Branch2][O][C][C][C][O][Ring1][=Branch1][C][=C][Branch1][C][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][Ring1][P] | CCN1C(=O)C2(OCCCO2)c2c(C)ccc(C)c21 |
COc1ccc(CN(C)C(=O)c2cc(C)ccc2F)cc1 | 735386 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring1] | c16cc(C)ccc1F.c14ccc7cc1.N35C.C36=O.CO4.C57 |
CC(C)(C)c1nc(CNCc2cccnc2-n2cncn2)cs1 | 804459 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][Ring1][C][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=N][C][=N][Ring1][Branch1][=C][S][Ring2][Ring1][Ring1] | c17cccnc18.c15nc6cs1.n18cncn1.CC5(C)C.C36.N34.C47 |
C[S+]([O-])c1ccc(C(=O)Nc2nccs2)cc1 | 657177 | [C][S+1][Branch1][C][O-1][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C] | C[S+]([O-])c1ccc5cc1.c14nccs1.C35=O.N34 |
CCOCCC(=O)Nc1cc(OC)c(Cl)cc1OC | 821052 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][C][Cl][C][=C][Ring1][=Branch2][O][C] | c17cc5c(Cl)cc16.C4CC2=O.CC3.O34.N27.O5C.O6C |
Cc1ccc(-c2csc(NC(=O)c3cnc(C)cn3)n2)c(C)c1 | 179597 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][C][=N][Ring1][#Branch1][=N][Ring1][#C][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7c(C)c1.c16cnc(C)cn1.c17csc5n1.C46=O.N45 |
O=C(Cc1noc(-c2cnccn2)n1)Nc1ccccn1 | 951383 | [O][=C][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][N][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15noc6n1.c16cnccn1.c14ccccn1.O=C3C5.N34 |
CC(NC(=O)C(C)(C)C)C(=O)Nc1cccc(-c2ccn[nH]2)c1 | 376231 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=C][C][=N][NH1][Ring1][Branch1][=C][Ring1][O] | c16cccc7c1.C3(=O)C(C)(C)C.CC5C4=O.c17ccn[nH]1.N35.N46 |
CCOc1cc(CNC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC | 1878440 | [C][C][O][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][NH1][C][Branch1][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][=O][C][=Ring1][=Branch2][C][=C][C][=C][Ring2][Ring1][Ring2][O][C] | c15cc%10ccc16.c18[nH]c(C)c9c1C.C38=O.C9(C)=O.CC4.O45.C7%10.N37.O6C |
Cc1cncc(C(=O)N=c2[nH]c3ccccc3[nH]2)c1 | 1311552 | [C][C][=C][N][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][=C][Ring2][Ring1][C] | C4(=O)N=c1[nH]c2ccccc2[nH]1.Cc1cncc4c1 |
CC(=O)Nc1cccc(-c2nnc(-c3cccc(C)c3)o2)c1 | 99067 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Branch1][C][=N][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O][Ring1][N][=C][Ring2][Ring1][C] | c15cccc6c1.c17cccc(C)c1.c16nnc7o1.CC4=O.N45 |
CNS(=O)(=O)CC(=O)NC(c1ccccc1)c1cccc(F)c1 | 1310026 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | S4(=O)(=O)CC2=O.c16cccc(F)c1.c15ccccc1.C356.CN4.N23 |
N#CC(CC(=O)NCc1ccncc1)c1ccncc1 | 1124524 | [N][#C][C][Branch1][S][C][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | N#CC4CC2=O.c15ccncc1.c14ccncc1.N23.C35 |
COCc1cc(NCc2c(F)cccc2Cl)ncn1 | 1416183 | [C][O][C][C][=C][C][Branch1][#C][N][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][=N][C][=N][Ring1][S] | c17c(F)cccc1Cl.c16cc5ncn1.CO3.C36.N45.C47 |
CCCn1c(=O)oc2cc(C(=O)C(C)CC)ccc21 | 726634 | [C][C][C][N][C][=Branch1][C][=O][O][C][=C][C][Branch1][O][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][Ring1][N][Ring1][S] | n14c(=O)oc2cc3ccc21.C3(=O)C(C)CC.CCC4 |
CC(O)CNC(=O)C(N)c1ccc(Cl)c(F)c1 | 1263558 | [C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(Cl)c(F)c1.C2(=O)C4N.CC(O)C3.N23 |
COc1cc(NC(=O)c2cccc(C)n2)ccc1NS(C)(=O)=O | 438559 | [C][O][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][N][S][Branch1][C][C][=Branch1][C][=O][=O] | c14cc6ccc17.c18cccc(C)n1.S5(C)(=O)=O.C38=O.CO4.N36.N57 |
CCNC(=O)C(C)NC(=O)NCc1ccccc1OC(F)(F)F | 405278 | [C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][F][Branch1][C][F][F] | c19ccccc15.C2(=O)C7C.O5C(F)(F)F.C34=O.CC6.N26.N37.N48.C89 |
Cc1ccc(S(=O)(=O)NCCCN2CCCCCC2=O)s1 | 1050390 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][S][Ring2][Ring1][Ring2] | Cc1ccc(S4(=O)=O)s1.N15CCCCCC1=O.C3CC5.N34 |
CN(C)c1nc(N)nc(CS(=O)(=O)c2ccccc2Cl)n1 | 634510 | [C][N][Branch1][C][C][C][=N][C][Branch1][C][N][=N][C][Branch2][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=N][Ring2][Ring1][C] | C4S(=O)(=O)c1ccccc1Cl.c13nc4nc(N)n1.CN3C |
N#Cc1ccc(C(=O)Nc2ccc(O)c(C(F)(F)F)c2)nc1 | 1220895 | [N][#C][C][=C][C][=C][Branch2][Ring1][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][O][N][=C][Ring2][Ring1][Ring2] | N#Cc1ccc5nc1.c14ccc(O)c6c1.C6(F)(F)F.C35=O.N34 |
Cc1cc(NC(=O)NCCc2coc(-c3ccc(F)cc3)n2)no1 | 890967 | [C][C][=C][C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][C][=C][O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N][=N][O][Ring2][Ring1][#Branch1] | c19ccc(F)cc1.Cc1cc7no1.c18coc9n1.C45=O.C6C8.N47.N56 |
Cn1nncc1CN1CCN(c2cccs2)CC1 | 1447230 | [C][N][N][=N][C][=C][Ring1][Branch1][C][N][C][C][N][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][O] | N13CCN4CC1.Cn1nncc15.c14cccs1.C35 |
N#Cc1nc(Cc2cccs2)oc1N1CCC(C(N)=O)CC1 | 1578094 | [N][#C][C][N][=C][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][O][C][=Ring1][O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | N#Cc1nc5oc13.N13CCC4CC1.c16cccs1.C4(N)=O.C56 |
CCc1cc2c(=O)c(-c3cscn3)coc2cc1OC(C)=O | 1593871 | [C][C][C][=C][C][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][S][C][=N][Ring1][Branch1][=C][O][C][=Ring1][N][C][=C][Ring1][S][O][C][Branch1][C][C][=O] | c16cc2c(=O)c7coc2cc15.c17cscn1.C4(C)=O.CC6.O45 |
CCOC(=O)CCNC(=O)Nc1ccc(C(N)=O)cc1 | 677842 | [C][C][O][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | c17ccc8cc1.C2(=O)CC6.C34=O.C8(N)=O.CC5.O25.N36.N47 |
CNc1nc(CNC(=O)Nc2ccc([S+](C)[O-])c(F)c2)cs1 | 1270133 | [C][N][C][=N][C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][S+1][Branch1][C][C][O-1][C][Branch1][C][F][=C][Ring1][#Branch2][=C][S][Ring2][Ring1][Ring2] | c17ccc([S+](C)[O-])c(F)c1.c16nc8cs1.C34=O.CN6.C58.N35.N47 |
Cc1noc2nc(-c3ccccc3)cc(C(=O)Nc3nccs3)c12 | 1609590 | [C][C][=N][O][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Ring2][Ring1][#Branch1][Ring2][Ring1][Ring2] | Cc1noc2nc7cc6c12.c17ccccc1.c15nccs1.C46=O.N45 |
COc1ccc(CC(=O)N(C)c2cccc3ncccc23)cc1OC | 1358511 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=N][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][O][C] | c17cccc2ncccc12.c15ccc8cc16.C8C4=O.N47C.CO5.O6C |
COc1cc(C#N)ccc1OCC(=O)N(C)C1CC1 | 568815 | [C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1] | c14cc(C#N)ccc15.C3C2=O.N26C.C16CC1.CO4.O35 |
N#Cc1ccccc1COc1cccc(CC(N)=O)c1 | 793093 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][Ring1][#Branch2] | N#Cc1ccccc14.c13cccc5c1.C5C(N)=O.C24.O23 |
Cc1cncc(NC(=O)NCc2ncc(-c3ccccc3)[nH]2)c1 | 1487286 | [C][C][=C][N][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][O][=C][Ring2][Ring1][=Branch1] | Cc1cncc7c1.c18ncc9[nH]1.c19ccccc1.C45=O.N47.N56.C68 |
O=C(Cn1cnnn1)NCC(O)c1cc(Cl)cc(Cl)c1 | 1019532 | [O][=C][Branch1][=Branch2][C][N][C][=N][N][=N][Ring1][Branch1][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | c15cc(Cl)cc(Cl)c1.n14cnnn1.O=C2C4.C3C5O.N23 |
CCNC(=O)CN(C)C(=O)c1ccc(OC(C)C)cc1 | 628659 | [C][C][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][C][C][C][=C][Ring1][#Branch2] | c18ccc5cc1.C2(=O)C7.N37C.C38=O.C4(C)C.CC6.N26.O45 |
COC(=O)C1=C(C)C(C(=O)OCC(=O)NC2CCCCC2)=NC1C | 514043 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=N][C][Ring2][Ring1][Ring1][C] | C3(=O)C1=C(C)C(C4=O)=NC1C.C17CCCCC1.C6C5=O.CO3.O46.N57 |
CCCn1cc(NC(=O)NC(C)c2ccc(C)c(F)c2)cn1 | 1310543 | [C][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2][C][=N][Ring2][Ring1][Ring1] | c18ccc(C)c(F)c1.n17cc6cn1.CCC7.C34=O.C58C.N36.N45 |
Cc1cc(C(=O)N2CCC3C2CCN3c2ncccn2)no1 | 1752457 | [C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring2][Ring1][Branch1] | N14CCC2C1CCN25.Cc1cc6no1.c15ncccn1.C46=O |
COC(=O)C1(N(C)C(=O)C2CCC(C(N)=O)CC2)CCCCC1 | 1325998 | [C][O][C][=Branch1][C][=O][C][Branch2][Ring1][Branch2][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][C][C][C][C][Ring2][Ring1][Ring1] | C156CCCCC1.C17CCC8CC1.C36=O.N45C.C47=O.C8(N)=O.CO3 |
COCCc1noc(CNc2ccc(Cl)cc2)n1 | 1647701 | [C][O][C][C][C][=N][O][C][Branch1][=C][C][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=N][Ring1][=C] | c15ccc(Cl)cc1.c16noc7n1.C3C6.CO3.C47.N45 |
CCc1noc(CC)c1CNS(=O)(=O)c1cccc(F)c1F | 1315234 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F] | S3(=O)(=O)c1cccc(F)c1F.c14noc5c16.CC4.C5C.C26.N23 |
CCOC(=O)CCC(C)NC(=O)C1OCCC1C | 1353513 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][C][C][Ring1][Branch1][C] | C2(=O)CCC5C.C16OCCC1C.C36=O.CC4.O24.N35 |
COc1cc(CNC(=O)c2ccc(C)cc2)cc(OC)c1OC | 166547 | [C][O][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1][O][C] | c14cc9cc5c16.c18ccc(C)cc1.C38=O.CO4.C79.N37.O5C.O6C |
Cc1noc(NC(=O)CNC(=O)OCc2ccccc2)n1 | 852573 | [C][C][=N][O][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cc1noc8n1.c19ccccc1.C4(=O)C7.C35=O.N48.N57.O36.C69 |
O=C(Nc1nnc(C(F)F)s1)c1cnc(-c2ccsc2)s1 | 1089985 | [O][=C][Branch1][S][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][F][F][S][Ring1][Branch2][C][=C][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][S][Ring1][#Branch2] | c14nnc6s1.c15cnc7s1.c17ccsc1.O=C35.C6(F)F.N34 |
CC(NC(=O)Nc1ccccc1N1CCCC1=O)c1ccncc1 | 587377 | [C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15ccccc17.N17CCCC1=O.c16ccncc1.CC46.C23=O.N24.N35 |
Cc1[nH]c2ccccc2c1C(=O)N(C)CC(=O)N(C)C | 1203454 | [C][C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][=Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | Cc1[nH]c2ccccc2c16.C5C4=O.C36=O.N35C.N4(C)C |
O=C(NCCCN1CCOCC1)c1cc(F)cc(Br)c1 | 1811147 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][C][Branch1][C][F][=C][C][Branch1][C][Br][=C][Ring1][Branch2] | c15cc(F)cc(Br)c1.N14CCOCC1.C3CC4.O=C25.N23 |
Nc1c(C(=O)Nc2c(F)cccc2F)oc2ccccc12 | 310688 | [N][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring2][Ring1][=Branch1] | Nc1c5oc2ccccc12.c14c(F)cccc1F.C35=O.N34 |
CC(C)NC(=O)COc1cccc2c(=O)n(C)ccc12 | 94388 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Ring1][N][=Ring1][Branch2] | c15cccc2c(=O)n(C)ccc12.C3(=O)C4.CC6C.N36.O45 |
O=S1(=O)N=CN(Cc2ccc(Cl)cc2)c2ccccc21 | 450695 | [O][=S][=Branch1][C][=O][N][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring1] | O=S1(=O)N=CN3c2ccccc21.c14ccc(Cl)cc1.C34 |
O=C(CCOc1cccc2cccnc12)Nc1ccc(F)cc1 | 1675567 | [O][=C][Branch2][Ring1][C][C][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15cccc2cccnc12.c16ccc(F)cc1.O=C3CC4.O45.N36 |
CC(=O)Nc1nnc(N2CCN(c3ccccc3)CC2)s1 | 232994 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N][S][Ring1][P] | N16CCN7CC1.c15nnc6s1.c17ccccc1.CC4=O.N45 |
COc1cccc(NC(=O)COC(=O)c2ccccc2O)c1 | 121640 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][=C][Ring2][Ring1][Ring2] | c16cccc7c1.c18ccccc1O.C4(=O)C5.C38=O.CO6.N47.O35 |
Cn1c(SCC(=O)OC(C)(C)C)nnc1-c1ccco1 | 1598179 | [C][N][C][Branch1][S][S][C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Ring1][=C][C][=C][C][=C][O][Ring1][Branch1] | Cn1c5nnc16.c16ccco1.C4C2=O.C3(C)(C)C.S45.O23 |
Cc1cc(C)cc(-n2nnnc2SC(C)C(=O)N2CCCC2)c1 | 265564 | [C][C][=C][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch2][N][N][=N][N][=C][Ring1][Branch1][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | Cc1cc5cc(C)c1.n15nnnc16.C4(C)C3=O.N13CCCC1.S46 |
Cn1cnc2cc(C(=O)C(C#N)c3ccc(C(F)(F)F)cn3)ccc21 | 1538996 | [C][N][C][=N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch1][Ring2][Ring1][Branch2] | Cn1cnc2cc4ccc21.c15ccc6cn1.C4(=O)C5C#N.C6(F)(F)F |
C#CCN1CCCC1C(=O)Nc1cc(-c2ccsc2)n[nH]1 | 1015775 | [C][#C][C][N][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][NH1][Ring1][#Branch2] | N14CCCC16.c15cc7n[nH]1.c17ccsc1.C#CC4.C36=O.N35 |
COc1ccc(CCC(=O)Nc2nc(-c3cccnc3)cs2)cc1 | 142172 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c15ccc7cc1.c16nc8cs1.c18cccnc1.C7CC4=O.CO5.N46 |
Cc1nc(-c2cccc(CNC(=O)C(C)NS(C)(=O)=O)c2)n[nH]1 | 1373296 | [C][C][=N][C][Branch2][Ring1][#C][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][P][=N][NH1][Ring2][Ring1][=Branch1] | c18cccc7c1.Cc1nc8n[nH]1.C3(=O)C5C.S6(C)(=O)=O.C47.N34.N56 |
CC(C)CCC(=O)Nc1cccn(Cc2ccc(F)cc2)c1=O | 1307341 | [C][C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][=C][=O] | c14cccn5c1=O.CC(C)CCC3=O.c16ccc(F)cc1.N34.C56 |
Cc1ccc(-c2nnco2)cc1NC(=O)NC(C)c1c(C)noc1C | 1157639 | [C][C][=C][C][=C][Branch1][Branch2][C][=N][N][=C][O][Ring1][Branch1][C][=C][Ring1][O][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C] | Cc1ccc8cc16.c17c(C)noc1C.c18nnco1.C34=O.C57C.N36.N45 |
CCN(CCC(=O)OC)S(=O)(=O)c1c(F)cccc1F | 500757 | [C][C][N][Branch1][=Branch2][C][C][C][=Branch1][C][=O][O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F] | S5(=O)(=O)c1c(F)cccc1F.C4CC2=O.N345.CC3.O2C |
COc1ccnc(NC(=O)C2(c3cccc(Cl)c3)CC2)c1 | 1372043 | [C][O][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][=C][Ring2][Ring1][Ring1] | c15ccnc6c1.c18cccc(Cl)c1.C178CC1.C47=O.CO5.N46 |
Cc1cc(C(=O)OCC(=O)N(C)C)c(C)n1Cc1ccco1 | 173961 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][C][N][Ring1][#C][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1cc5c(C)n16.c17ccco1.C4C3=O.C25=O.N3(C)C.O24.C67 |
COC(=O)c1cc(C)ccc1OCc1noc(-c2ccoc2)n1 | 907206 | [C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][=N][O][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=N][Ring1][#Branch2] | c16cc(C)ccc15.c17noc8n1.c18ccoc1.C36=O.CO3.O45.C47 |
Cc1ccsc1C(=O)N(C)Cc1ccc(F)cc1F | 585079 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c15ccc(F)cc1F.Cc1ccsc14.C24=O.N23C.C35 |
CNC(=O)c1cccc(CSc2nnc(C)c(=O)n2N)c1 | 1041247 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][C][S][C][=N][N][=C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][N][=C][Ring1][P] | c17nnc(C)c(=O)n1N.c15cccc6c1.C35=O.CN3.C46.S47 |
CC(C)(C)c1nnc(C2CCN(C(=O)c3ccccn3)C2)o1 | 1834721 | [C][C][Branch1][C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][=Branch1][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][=N][O][Ring2][Ring1][C] | c16nnc7o1.C17CCN4C1.c15ccccn1.CC6(C)C.C45=O |
CC(Sc1nncn1C)C(=O)Nc1cc(F)ccc1Cl | 1110875 | [C][C][Branch1][#Branch2][S][C][=N][N][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl] | c14cc(F)ccc1Cl.c15nncn1C.CC3C2=O.S35.N24 |
CC1CC(=O)c2cnc3nc(C4CCCCC4)nn3c2C1 | 1874627 | [C][C][C][C][=Branch1][C][=O][C][C][=N][C][=N][C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][=N][N][Ring1][O][C][=Ring1][#C][C][Ring2][Ring1][Ring2] | CC1CC(=O)c2cnc3nc5nn3c2C1.C15CCCCC1 |
CC(C)(C)C(=O)Cn1nc(-c2ccc(F)cc2)oc1=O | 187545 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][C][N][N][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][Ring1][N][=O] | CC(C)(C)C(=O)C3.n13nc4oc1=O.c14ccc(F)cc1 |
COC(=O)CSc1ncn(-c2nc(N(C)C)nc(N(C)C)n2)n1 | 383389 | [C][O][C][=Branch1][C][=O][C][S][C][N][=C][N][Branch2][Ring1][#Branch1][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][N][N][=Ring1][P] | c17nc5nc6n1.c18ncn7n1.C3(=O)C4.N5(C)C.N6(C)C.CO3.S48 |
Cc1noc2nc(-c3ccc(F)cc3)cc(C(=O)NC3CC3)c12 | 240773 | [C][C][=N][O][C][=N][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][=Branch1][Ring2][Ring1][Ring1] | Cc1noc2nc7cc6c12.c17ccc(F)cc1.C46=O.C15CC1.N45 |
Cn1ccsc1=NC(=O)Cn1nnc(COc2ccccc2)n1 | 1847690 | [C][N][C][=C][S][C][Ring1][Branch1][=N][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | Cn1ccsc1=NC(=O)C5.n15nnc6n1.c14ccccc1.C36.O34 |
O=C(Cc1ccc[nH]1)Nc1ccc(-n2ccnc2)cc1 | 1335908 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c14ccc6cc1.c15ccc[nH]1.n16ccnc1.O=C3C5.N34 |
Cc1ccc(S(=O)(=O)C(C)C(=O)NC2CCCCC2)cc1 | 738777 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | Cc1ccc(S(=O)(=O)C(C)C3=O)cc1.C14CCCCC1.N34 |
c1ccc(-c2nc(CN(Cc3ccco3)CC3CCCO3)no2)cc1 | 910253 | [C][=C][C][=C][Branch2][Ring1][S][C][=N][C][Branch2][Ring1][Branch1][C][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1][=N][O][Ring2][Ring1][Ring1][C][=C][Ring2][Ring1][=Branch2] | c1ccc%10cc1.c1%10nc8no1.c19ccco1.C17CCCO1.N456.C48.C59.C67 |
CCOC(=O)CN(C)Cc1ccc(F)cc1C#N | 969502 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][#N] | c16ccc(F)cc1C#N.C2(=O)C4.N45C.CC3.O23.C56 |
CN(CCc1c[nH]c2ccccc12)C(=O)c1ccccc1N | 557013 | [C][N][Branch1][S][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c16c[nH]c2ccccc12.c15ccccc1N.CN34.C4C6.C35=O |
CCc1nc2n(n1)CCCC2NC(=O)CCc1cccc(C)c1 | 1304172 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | c14nc2n(n1)CCCC2N3.c15cccc(C)c1.C3(=O)CC5.CC4 |
CCOC(=O)Nc1nc2ccc(NC(=O)COC)cc2s1 | 818207 | [C][C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][N][C][=Branch1][C][=O][C][O][C][C][=C][Ring1][N][S][Ring1][#C] | c18nc2ccc9cc2s1.C5(=O)C7.C34=O.CC6.O36.N48.N59.O7C |
O=C(CNC(=O)C1(c2ccc(F)cc2)CC1)Nc1cccc(F)c1 | 718741 | [O][=C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][#Branch2][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c18ccc(F)cc1.c16cccc(F)c1.O=C3C5.C178CC1.C47=O.N45.N36 |
COc1ccc(OC)c(CC(=O)N(C)CCC#N)c1 | 1534253 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][=C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][#N][=C][Ring1][P] | c13ccc4c6c1.C6C2=O.C5CC#N.N25C.CO3.O4C |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.