SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1cc(CNC(=O)NC(C)CCCO)ccn1 | 1311966 | [C][O][C][=C][C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][O][=C][C][=N][Ring1][P] | c14cc7ccn1.C6(C)CCCO.C23=O.CO4.C57.N25.N36 |
CC(=O)c1ccccc1OCCSc1nnc(C2=NC=CC2)o1 | 514425 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][S][C][=N][N][=C][Branch1][Branch2][C][=N][C][=C][C][Ring1][Branch1][O][Ring1][#Branch2] | c17nnc(C2=NC=CC2)o1.c16ccccc14.CC6=O.C3C5.O34.S57 |
O=C(Nc1c[nH]cc(Br)c1=O)c1c(F)cc(F)cc1F | 1466377 | [O][=C][Branch1][=C][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][C][=C][Branch1][C][F][C][=C][Branch1][C][F][C][=C][Ring1][Branch2][F] | c14c(F)cc(F)cc1F.c13c[nH]cc(Br)c1=O.O=C24.N23 |
O=C(c1cccc2c1OCO2)N1CCCC1c1noc(C2CC2)n1 | 1273253 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][O][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2] | c14cccc2c1OCO2.N13CCCC15.c15noc6n1.O=C34.C16CC1 |
COc1ccc(Cl)cc1CC(=O)N1CCN(S(C)(=O)=O)CC1 | 1643093 | [C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | c13ccc(Cl)cc15.N12CCN4CC1.C5C2=O.S4(C)(=O)=O.CO3 |
CC(=O)c1ccc(NC(=O)CNC(=O)C2CCCC2)cc1C | 1365756 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][=C][Ring2][Ring1][C][C] | c18ccc6cc1C.C17CCCC1.C3(=O)C5.CC8=O.C47=O.N36.N45 |
COc1c(Br)c(C(=O)Nc2ccccc2)nn1C | 1509078 | [C][O][C][=C][Branch1][C][Br][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][N][Ring1][#C][C] | c14c(Br)c6nn1C.c15ccccc1.C36=O.CO4.N35 |
Cc1oc(C)c(C(=O)N2CCC(Nc3cccnn3)CC2)c1C | 1689732 | [C][C][O][C][Branch1][C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][N][C][=C][C][=C][N][=N][Ring1][=Branch1][C][C][Ring1][=N][C][=Ring2][Ring1][Branch1][C] | Cc1oc(C)c7c1C.N14CCC6CC1.c15cccnn1.C47=O.N56 |
Cc1nn(C(=O)C2CCCC2)c(C)c1S(=O)(=O)N1CCOCC1 | 1780742 | [C][C][=N][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][Branch1][C][C][=C][Ring1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | Cc1nn(C4=O)c(C)c1S3(=O)=O.N13CCOCC1.C14CCCC1 |
O=C(Cc1ccccc1F)NCc1cccc(-n2cccn2)c1 | 340300 | [O][=C][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O] | c15ccccc1F.c16cccc7c1.n17cccn1.O=C3C5.N34.C46 |
COCCN(CC(C)C)C(=O)Nc1cccc(C#N)c1 | 533227 | [C][O][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c17cccc(C#N)c1.C6C(C)C.C4C5.N256.C23=O.CO4.N37 |
CCOC(=O)COC(=O)c1ccc(Br)cc1Cl | 1150705 | [C][C][O][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | c16ccc(Br)cc1Cl.C2(=O)C5.C36=O.CC4.O24.O35 |
CNC(=O)NCC(=O)N(C)C1CCC(C)(C)CC1 | 1377630 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2] | C16CCC(C)(C)CC1.C5C4=O.C23=O.N46C.CN2.N35 |
CC(=O)N1CCc2nc(-c3ccncc3)nc(N3CCCCC3)c2C1 | 48914 | [C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | N14CCc2nc6nc5c2C1.c16ccncc1.N15CCCCC1.CC4=O |
CC(=O)c1cccc(S(=O)(=O)NC2CCC(C)CC2)c1 | 152119 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=C][Ring1][P] | c15cccc(S3(=O)=O)c1.C14CCC(C)CC1.CC5=O.N34 |
Cc1noc(C)c1COc1cccc(C(=O)N2CC(C)OCC2C)c1 | 608754 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][O][C][=C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C][=C][Ring1][S] | N13CC(C)OCC1C.Cc1noc(C)c17.c15cccc6c1.C36=O.C47.O45 |
CCc1cnc(CN2CCCC(c3noc(C4CC4)n3)C2)o1 | 1698053 | [C][C][C][=C][N][=C][Branch2][Ring1][#Branch2][C][N][C][C][C][C][Branch1][#C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][Ring1][Branch2][C][Ring1][=C][O][Ring2][Ring1][Ring2] | N15CCCC8C1.c16cnc7o1.c18noc9n1.C19CC1.CC6.C57 |
COc1ccc(N2CC(NC(=O)NCc3cccs3)CC2=O)cc1 | 90146 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | c16ccc%10cc1.N1%10CC8CC1=O.c19cccs1.C45=O.CO6.N48.N57.C79 |
CC(Oc1ccc(C#N)cc1Cl)C(=O)NCc1ccco1 | 567375 | [C][C][Branch1][#C][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][Cl][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c14ccc(C#N)cc1Cl.CC3C2=O.c16ccco1.O34.N25.C56 |
Cc1cccc(NC(=O)NCC(=O)N2CCOC(C)(C)C2)c1 | 1805112 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][Branch1][C][C][Branch1][C][C][C][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | N15CCOC(C)(C)C1.Cc1cccc7c1.C6C5=O.C34=O.N37.N46 |
CC(=O)Nc1ccc(C(=O)c2ccccc2)cc1F | 1096828 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][F] | c14ccc5cc1F.c16ccccc1.CC3=O.C56=O.N34 |
COCCc1cc(NC(=O)c2cccc(OC)c2F)n(C)n1 | 1397687 | [C][O][C][C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][N][Branch1][C][C][N][=Ring2][Ring1][C] | c17cccc5c1F.c18cc6n(C)n1.C4C8.C37=O.CO4.N36.O5C |
Cn1c(-n2ncc(NCCO)c(Cl)c2=O)nc2ccccc21 | 115873 | [C][N][C][Branch2][Ring1][Ring1][N][N][=C][C][Branch1][Branch1][N][C][C][O][=C][Branch1][C][Cl][C][Ring1][O][=O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | Cn1c5nc2ccccc21.n15ncc4c(Cl)c1=O.C3CO.N34 |
O=C(Nc1cccc(NC(=O)c2cc(Cl)c[nH]2)c1)c1ccncc1 | 619774 | [O][=C][Branch2][Ring1][O][N][C][=C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][NH1][Ring1][=Branch1][=C][Ring1][#C][C][=C][C][=N][C][=C][Ring1][=Branch1] | c15cccc6c1.c17cc(Cl)c[nH]1.c18ccncc1.O=C38.C47=O.N35.N46 |
COc1ccc2c(c1OCc1ccccc1)C(=O)NC2 | 1730936 | [C][O][C][=C][C][=C][C][=Branch1][=C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#C] | c14ccc2c(c15)C(=O)NC2.c16ccccc1.CO4.O35.C36 |
CC(=O)Nc1ccc(S(=O)(=O)Oc2c(C)cccc2C)cc1 | 1039628 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][C] | c15ccc(S(=O)(=O)O4)cc1.c14c(C)cccc1C.CC3=O.N35 |
CC(Cn1cncn1)NC(=O)c1cc(F)c(Cl)cc1Cl | 1002014 | [C][C][Branch1][=Branch2][C][N][C][=N][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c14cc(F)c(Cl)cc1Cl.n15cncn1.CC3C5.C24=O.N23 |
Cc1cc(C)n(CC2CCCN2C(=O)C(c2ccccc2)N(C)C)n1 | 990787 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][=N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][C][C][C][N][=Ring2][Ring1][Branch2] | Cc1cc(C)n5n1.C16CCCN13.c17ccccc1.C3(=O)C47.N4(C)C.C56 |
O=C(c1cncc(-c2csc3ccccc23)n1)N1CCCCC1 | 915542 | [O][=C][Branch2][Ring1][Branch2][C][=C][N][=C][C][Branch1][=C][C][=C][S][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=N][Ring1][#C][N][C][C][C][C][C][Ring1][=Branch1] | c16csc2ccccc12.c15cncc6n1.N14CCCCC1.O=C45 |
CCCNC(=O)c1cc(-c2cccs2)cs1 | 1012702 | [C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][S][Ring1][#Branch2] | c15cc6cs1.c16cccs1.CCC4.C35=O.N34 |
CC(C#N)CNC(=O)c1cccc(NS(=O)(=O)c2ccccc2)c1 | 1199253 | [C][C][Branch1][Ring1][C][#N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][S] | S5(=O)(=O)c1ccccc1.c17cccc6c1.CC(C#N)C4.C37=O.N34.N56 |
O=C(c1nc2c(F)cccc2s1)N1CCCC1 | 1169630 | [O][=C][Branch1][P][C][=N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][S][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1] | c14nc2c(F)cccc2s1.N13CCCC1.O=C34 |
CCCn1ncc2cc(C(=O)Nc3nccs3)c(N)nc21 | 1711450 | [C][C][C][N][N][=C][C][=C][C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][=C][Branch1][C][N][N][=C][Ring1][#C][Ring2][Ring1][C] | n17ncc2cc6c(N)nc21.c15nccs1.CCC7.C46=O.N45 |
CCn1c(=O)n(CC(=O)Nc2ccc(O)cc2)c2ccccc21 | 825768 | [C][C][N][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Branch1] | n15c(=O)n6c2ccccc21.c14ccc(O)cc1.C6C3=O.CC5.N34 |
CCCNC(=O)N1CCC(c2nc(C(=O)N(C)C)c(C)o2)CC1 | 1087866 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Branch1][C][C][O][Ring1][O][C][C][Ring1][P] | N14CCC8CC1.c18nc7c(C)o1.CCC6.C34=O.C57=O.N5(C)C.N36 |
COc1ncccc1CN1CCN(c2nc3c(s2)CCCC3)CC1 | 917069 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][N][Branch1][S][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] | c16nc2c(s1)CCCC2.c14ncccc17.N15CCN6CC1.CO4.C57 |
Cn1cc(NC(=O)Cc2cn(C)c3ccccc23)cn1 | 689394 | [C][N][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | c16cn(C)c2ccccc12.Cn1cc5cn1.C4(=O)C6.N45 |
CS(=O)(=O)N1CCCC(C(=O)Nc2cccc(C(N)=O)c2)C1 | 592133 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][C][Ring2][Ring1][C] | N14CCCC6C1.c15cccc7c1.CS4(=O)=O.C36=O.C7(N)=O.N35 |
CCOC(=O)c1cc2ccc(Br)cc2[nH]1 | 55130 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15cc2ccc(Br)cc2[nH]1.C35=O.CC4.O34 |
CCOc1ccc(NC(=O)CCC(=O)c2cc(C)sc2C)cc1 | 129795 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring2] | c15ccc6cc1.C3(=O)CCC7=O.c17cc(C)sc1C.CC4.O45.N36 |
COc1ccc(Nc2ncnc3c2nnn3C)cc1 | 113844 | [C][O][C][=C][C][=C][Branch1][S][N][C][=N][C][=N][C][=C][Ring1][=Branch1][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][P] | c15ncnc2c1nnn2C.c14ccc6cc1.CO4.N56 |
CN(C)S(=O)(=O)c1ccc(CNC(=O)c2cccc(F)c2)s1 | 385912 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][Ring1][S] | S5(=O)(=O)c1ccc7s1.c16cccc(F)c1.CN5C.C36=O.C47.N34 |
Cc1cccc(NC(=O)c2cc(C(N)=O)cs2)c1C | 735784 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][=C][Ring1][P][C] | Cc1cccc4c1C.c15cc6cs1.C35=O.C6(N)=O.N34 |
Cc1cccc(CCC(=O)Oc2ccc(-n3cnnn3)cc2)c1 | 1047613 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][=C][Ring1][O][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.c15ccc7cc1.C6CC4=O.n17cnnn1.O45 |
CCc1ccc(CN(C)C(=O)C2CC(=O)N(Cc3ccco3)C2)cc1 | 609085 | [C][C][C][=C][C][=C][Branch2][Ring1][=C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][O][Ring1][Branch1][C][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c19ccc%10cc1.C16CC(=O)N7C1.c18ccco1.N45C.C46=O.CC9.C5%10.C78 |
O=C(Nc1ccccn1)C1(n2cnnn2)CCCCC1 | 475960 | [O][=C][Branch1][#Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][C][C][C][Ring1][O] | C156CCCCC1.c14ccccn1.n16cnnn1.O=C35.N34 |
COc1cc(CNC(=O)Nc2cccc(Br)c2)ccn1 | 580785 | [C][O][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][=C][C][=N][Ring2][Ring1][C] | c15cc8ccn1.c17cccc(Br)c1.C34=O.CO5.C68.N36.N47 |
O=C(Nc1ccccc1C(=O)NC1CCCC1)c1ccoc1 | 203853 | [O][=C][Branch2][Ring1][=Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][C][C][=C][O][C][=Ring1][Branch1] | c14ccccc17.C15CCCC1.c16ccoc1.O=C26.C37=O.N24.N35 |
Nc1ccc(F)c(NC(=O)CCN2CCOCC2C2CC2)c1 | 1913225 | [N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Branch1] | Nc1ccc(F)c5c1.N14CCOCC16.C3(=O)CC4.C16CC1.N35 |
Cc1nc(N2CCOCC2)c2c(-c3ccccc3)csc2n1 | 1615217 | [C][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][C][Ring1][O][=N][Ring2][Ring1][Branch1] | Cc1nc4c2c5csc2n1.N14CCOCC1.c15ccccc1 |
CNC(=O)NCC(=O)N1CCCCC1CC(C)C | 1377721 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][Branch1][C][C][C] | N14CCCCC16.C5C4=O.C6C(C)C.C23=O.CN2.N35 |
C=CCn1c(C)cc(C(=O)COc2ccccc2NC(C)=O)c1C | 1599305 | [C][=C][C][N][C][Branch1][C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Branch1][C][C][=O][=C][Ring2][Ring1][Ring2][C] | n18c(C)cc7c1C.c15ccccc16.C7(=O)C4.C=CC8.C3(C)=O.O45.N36 |
Cc1ccc(-c2nc3sc(C)nn3c2CO)cc1 | 844332 | [C][C][=C][C][=C][Branch2][Ring1][C][C][N][=C][S][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][=Ring1][=Branch2][C][O][C][=C][Ring1][P] | c15nc2sc(C)nn2c14.Cc1ccc5cc1.C4O |
CCN1CC(C(=O)NCC2C(=O)N=C(C)C=C2C)c2ccccc21 | 856199 | [C][C][N][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][=C][Branch1][C][C][C][=C][Ring1][Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][=Branch1] | N14CC(C3=O)c2ccccc21.C16C(=O)N=C(C)C=C1C.CC4.N35.C56 |
O=C(Nc1cccc(-n2cccn2)c1)NC(CCO)c1ccccc1 | 1020394 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][=C][Ring1][O][N][C][Branch1][Ring2][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccc8c1.c17ccccc1.n18cccn1.C57CCO.O=C34.N36.N45 |
COC(=O)c1cc(C(C)(C)C)sc1NC(=O)c1ccoc1 | 901812 | [C][O][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1] | c15cc7sc14.c16ccoc1.C7(C)(C)C.C25=O.C36=O.CO2.N34 |
Cc1ccnc(NC(=O)COC(=O)c2cccc(N)c2)c1 | 1748939 | [C][C][=C][C][=N][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring2] | Cc1ccnc6c1.c17cccc(N)c1.C4(=O)C5.C37=O.N46.O35 |
Cn1c(=O)n(C)c2cc(S(=O)(=O)NC3CCCCC3)ccc21 | 39806 | [C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Branch1] | Cn1c(=O)n(C)c2cc(S4(=O)=O)ccc21.C15CCCCC1.N45 |
Fc1ccccc1CN1CCOC(COc2ccccc2)C1 | 1812260 | [F][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][O][C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=C] | Fc1ccccc17.N15CCOC6C1.c14ccccc1.C57.C36.O34 |
CC(=O)Nc1ccc(NC(=O)CCc2nc3ccccc3s2)cc1 | 190557 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][=C][Ring2][Ring1][Ring2] | c18nc2ccccc2s1.c16ccc7cc1.C5(=O)CC8.CC4=O.N46.N57 |
COC1CCCC1NC(=O)c1cc(Br)cn1C(C)C | 718838 | [C][O][C][C][C][C][C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][N][Ring1][=Branch1][C][Branch1][C][C][C] | c15cc(Br)cn16.C13CCCC14.C25=O.C6(C)C.CO3.N24 |
COCc1nnc2sc(Cc3ccc(OC)c(OC)c3)nn12 | 134324 | [C][O][C][C][=N][N][=C][S][C][Branch2][Ring1][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=N][N][Ring2][Ring1][Ring1][Ring1][S] | c17nnc2sc8nn12.c19ccc5c6c1.CO4.C47.C89.O5C.O6C |
CN1CCc2nc(SCCOc3ccccc3)c(C#N)cc2C1 | 1796763 | [C][N][C][C][C][=N][C][Branch1][=N][S][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Branch1][Ring1][C][#N][C][=C][Ring2][Ring1][C][C][Ring2][Ring1][=Branch1] | CN1CCc2nc7c(C#N)cc2C1.c15ccccc1.C6C4.S67.O45 |
COCCN(Cc1ccc(C#N)cc1)C(=O)C1CCCCC1 | 1187495 | [C][O][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] | c17ccc(C#N)cc1.C16CCCCC1.C3C4.N245.C26=O.CO3.C57 |
O=C(c1ccncc1)N1CCn2nnc(COc3cccnc3)c2C1 | 1927325 | [O][=C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][N][N][=N][C][Branch1][O][C][O][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][=N][C][Ring1][P] | N14CCn2nnc8c2C1.c17ccncc1.c16cccnc1.O=C47.C58.O56 |
CC(C)(C)c1ccc(O)c(NC(=O)C2CC(=O)N(C3CC3)C2)c1 | 1629761 | [C][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][Ring1][=Branch2][=C][Ring2][Ring1][Ring1] | c17ccc(O)c5c1.C16CC(=O)N8C1.CC7(C)C.C46=O.C18CC1.N45 |
CC(C)NC(=O)c1cc2ccc(Cl)cc2n1C | 544320 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Ring1][#Branch2][C] | c15cc2ccc(Cl)cc2n1C.CC4C.C35=O.N34 |
CC(C)OC(=O)C(C)n1c(-c2ccccc2)ccc(C#N)c1=O | 560886 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Branch1][Ring1][C][#N][C][Ring1][=C][=O] | n15c6ccc(C#N)c1=O.c16ccccc1.C3(=O)C5C.CC4C.O34 |
N#Cc1cccc(CNC(=O)C(N)c2ccccc2)c1 | 1815872 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | N#Cc1cccc5c1.c16ccccc1.C3(=O)C6N.C45.N34 |
Cn1nc(C2CCCN(c3ncccn3)C2)cc1CCO | 1026899 | [C][N][N][=C][Branch2][Ring1][Ring1][C][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][Ring1][N][C][=C][Ring1][P][C][C][O] | Cn1nc6cc15.C16CCCN4C1.c14ncccn1.C5CO |
CCOC(=O)N1CCN(C(C)C(=O)Nc2cc(C)no2)CC1 | 476727 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][P] | N14CCN7CC1.c18cc(C)no1.C7(C)C5=O.C34=O.CC6.O36.N58 |
COc1ccc(CNc2nccc3c(N)cc(F)cc23)cc1 | 1530027 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Branch1][C][F][C][=C][Ring1][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c16nccc2c(N)cc(F)cc12.c14ccc7cc1.CO4.C57.N56 |
CCN(Cc1ccccc1)C(=O)COc1ncnc2ccccc12 | 116865 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c15ncnc2ccccc12.c18ccccc1.C3(=O)C4.N367.CC6.C78.O45 |
CCc1c(C)[nH]c2cc(-c3ccc(OC)cc3)nn2c1=O | 176273 | [C][C][C][=C][Branch1][C][C][NH1][C][=C][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=N][N][Ring1][=N][C][Ring2][Ring1][C][=O] | c15c(C)[nH]c2cc6nn2c1=O.c16ccc4cc1.CC5.O4C |
Cc1noc(CN2CCN(Cc3nc4ccccc4s3)CC2)n1 | 928810 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][Ring1][S][=N][Ring2][Ring1][=Branch1] | c18nc2ccccc2s1.N15CCN6CC1.Cc1noc7n1.C57.C68 |
OC1(c2ccccc2)CCn2nnc3cccc1c32 | 143953 | [O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][N][=N][C][=C][C][=C][C][Ring1][P][=C][Ring1][=Branch1][Ring1][=Branch2] | OC1(c2ccccc2)CCn2nnc3cccc1c32 |
COCc1cc(=O)[nH]c2cc(NC(=O)c3ccc(OC)cc3)ccc12 | 694701 | [C][O][C][C][=C][C][=Branch1][C][=O][NH1][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][P] | c19cc(=O)[nH]c2cc7ccc12.c18ccc6cc1.C48=O.CO5.C59.N47.O6C |
COCCN1CCN(C(=O)c2cccc(OC)c2OC)CC1 | 748615 | [C][O][C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][O][C][C][C][Ring2][Ring1][C] | c18cccc5c16.N17CCN3CC1.C4C7.C38=O.CO4.O5C.O6C |
O=C(Cc1ccc(F)cc1)NCC(O)c1cc(F)ccc1F | 714207 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.c14ccc(F)cc1.O=C2C4.C3C5O.N23 |
COC(=O)Nc1ccc(OC(=O)C2CC=CCC2)cc1 | 658433 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][O][C][=Branch1][C][=O][C][C][C][=C][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc6cc1.C18CC=CCC1.C35=O.C48=O.CO3.N57.O46 |
CN(Cc1ccc(O)cc1)C(=O)NCc1nc2ccccc2s1 | 1216647 | [C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c17nc2ccccc2s1.c18ccc(O)cc1.CN35.C34=O.C58.N46.C67 |
Cc1ccc(N2CC(C(=O)N3CCC(C)CC3)CC2=O)cc1Cl | 343867 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1][Cl] | Cc1ccc6cc1Cl.N16CC5CC1=O.N14CCC(C)CC1.C45=O |
CCCCNC(=O)C1CCN(C(=O)c2ccccn2)CC1 | 1648381 | [C][C][C][C][N][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][=C] | C17CCN4CC1.c16ccccn1.CCCC5.C37=O.C46=O.N35 |
CCCN(CCc1ccccn1)C(=O)NCc1ncn(C)n1 | 1743622 | [C][C][C][N][Branch1][O][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | c17ccccn1.c18ncn(C)n1.CCC4.N245.C5C7.C23=O.N36.C68 |
CC(=O)Nc1cccc(NC(=O)C2(c3cccs3)CCOCC2)c1 | 1770714 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][O][C][C][Ring1][O][=C][Ring2][Ring1][Ring2] | c16cccc7c1.C189CCOCC1.c19cccs1.CC4=O.C58=O.N46.N57 |
Cc1ccoc1C(=O)NCCOc1ccccc1N | 503749 | [C][C][C][=C][O][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N] | c14ccccc1N.Cc1ccoc16.C26=O.C5C3.N25.O34 |
COC(=O)c1c(Br)ccc(OC)c1C | 981033 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][Br][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][=Branch2][C] | c14c(Br)ccc3c1C.C24=O.CO2.O3C |
COCCN(C)C(=O)c1ccc2nnc3ncn(CC(C)C)c3c2c1 | 1505729 | [C][O][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=N][C][N][=C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Ring1][=N][=C][Ring1][P] | c17ccc2nnc3ncn8c3c2c1.C8C(C)C.C5C6.N46C.C47=O.CO5 |
COC(=O)NCC(=O)NCCNc1ncccn1 | 669711 | [C][O][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][C][=N][Ring1][=Branch1] | c18ncccn1.C5C4=O.C23=O.C6C7.CO2.N35.N46.N78 |
CCCOc1ccc(C(=O)NC2CC2)cc1OCC | 612406 | [C][C][C][O][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N][O][C][C] | c16ccc9cc17.CCC4.C39=O.C18CC1.O46.N38.O57.C5C |
O=C(CCc1ccccc1F)NCc1ccc(-n2ccnc2)cc1 | 1034971 | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][O] | c15ccccc1F.c16ccc7cc1.O=C3CC5.n17ccnc1.N34.C46 |
CC(=O)Nc1cccc(C(=O)N2CCOc3ccc(N)cc32)c1 | 976090 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][O][=C][Ring2][Ring1][Ring1] | N15CCOc2ccc(N)cc21.c16cccc7c1.CC4=O.C57=O.N46 |
O=C(NCc1coc(-c2cccs2)n1)NC1CCCC1 | 1834661 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2][N][C][C][C][C][C][Ring1][Branch1] | c17coc8n1.c18cccs1.C16CCCC1.O=C34.N35.C57.N46 |
Cc1cc(C(=O)NC(CC(F)(F)F)c2ccc(F)cc2)c(C)o1 | 1412005 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Branch1][C][C][O][Ring2][Ring1][=Branch1] | Cc1cc5c(C)o1.C46CC(F)(F)F.c16ccc(F)cc1.C35=O.N34 |
Cc1nc(C)c(C(=O)Nc2nc(-c3ccccc3)ns2)s1 | 1163443 | [C][C][=N][C][Branch1][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][S][Ring1][O][S][Ring2][Ring1][Ring2] | Cc1nc(C)c6s1.c15nc7ns1.c17ccccc1.C46=O.N45 |
COCCn1ccc(NC(=O)CCn2ccc3ccccc32)n1 | 933383 | [C][O][C][C][N][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][=N][Ring2][Ring1][Ring1] | n18ccc2ccccc21.n17ccc6n1.C4(=O)CC8.C5C7.CO5.N46 |
Cc1nnc(NC(=O)CSc2cn(C)c3ccccc23)s1 | 80761 | [C][C][=N][N][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][S][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][S][Ring2][Ring1][Ring2] | c17cn(C)c2ccccc12.Cc1nnc6s1.C4(=O)C5.N46.S57 |
CCCC(=O)NC1CC(C)(C)Cc2nc(-c3cccnc3)ncc21 | 1785438 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][Ring2][Ring1][C] | N4C1CC(C)(C)Cc2nc5ncc21.c15cccnc1.CCCC4=O |
Cc1oc(-c2ccccc2)nc1CNS(=O)(=O)Cc1ccccc1 | 1680234 | [C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1oc7nc15.c17ccccc1.c16ccccc1.S4(=O)(=O)C6.C35.N34 |
CC(C)c1ccc(C2CCCN2C(=O)CCN2CCCC2=O)cc1 | 1324411 | [C][C][Branch1][C][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.C16CCCN13.N14CCCC1=O.C3(=O)CC4.CC5C |
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