SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1cc(CNC(=O)c2ccc(=O)[nH]c2)c2ccccc2n1 | 518388 | [C][C][=C][C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc6c2ccccc2n1.c15ccc(=O)[nH]c1.C35=O.C46.N34 |
O=C(CCC(=O)c1ccc(F)c(F)c1)Nc1ccccn1 | 1294341 | [O][=C][Branch2][Ring1][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc(F)c(F)c1.O=C2CCC4=O.c13ccccn1.N23 |
Cc1noc(C)c1S(=O)(=O)Nc1cccc(C#N)c1 | 149683 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | Cc1noc(C)c1S2(=O)=O.c13cccc(C#N)c1.N23 |
Cc1ccc(C)c(NC(=O)Cn2nc(C)c3c(C)onc3c2=O)c1 | 862824 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][C][C][C][=C][Branch1][C][C][O][N][=C][Ring1][=Branch1][C][Ring1][O][=O][=C][Ring2][Ring1][#Branch1] | n16nc(C)c2c(C)onc2c1=O.Cc1ccc(C)c5c1.C4(=O)C6.N45 |
Cc1cn(-c2ccccc2Cl)nc1NC(=O)N(C)CCO | 1743273 | [C][C][=C][N][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][=C][Ring1][N][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O] | Cc1cn7nc16.c17ccccc1Cl.C34=O.N45C.C5CO.N36 |
CCOc1ccccc1NC(=O)CCn1cnc(C2CCC2)cc1=O | 1344262 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][N][C][=N][C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][=C][C][Ring1][#Branch2][=O] | n17cnc8cc1=O.c15ccccc16.C3(=O)CC7.C18CCC1.CC4.O45.N36 |
COC(=O)C1C(O)c2cscc2S(=O)(=O)C1C | 512602 | [C][O][C][=Branch1][C][=O][C][C][Branch1][C][O][C][=C][S][C][=C][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][Ring1][N][C] | C14C(O)c2cscc2S(=O)(=O)C1C.C34=O.CO3 |
CC(C)c1nnc(NC(=O)CSc2nnc3ccccn23)o1 | 439229 | [C][C][Branch1][C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][O][Ring2][Ring1][Ring1] | c18nnc2ccccn12.c17nnc6o1.C4(=O)C5.CC7C.N46.S58 |
CCOC(=O)CNC(=O)c1ccc2c(c1)N(S(C)(=O)=O)CC2 | 870486 | [C][C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2] | c18ccc2c(c1)N7CC2.C3(=O)C6.S7(C)(=O)=O.C48=O.CC5.O35.N46 |
CCn1c(C)cc(C(=O)Nc2cc(C)ccn2)c1C | 812516 | [C][C][N][C][Branch1][C][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][=C][Ring1][S][C] | n16c(C)cc5c1C.c14cc(C)ccn1.C35=O.CC6.N34 |
COCCNC(=O)c1cn2c(n1)CCC(c1cccc(C)c1)C2 | 455630 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][N][C][=Branch1][Ring2][=N][Ring1][Branch1][C][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][Ring1][=C] | c16cn2c(n1)CCC7C2.c17cccc(C)c1.C4C5.C36=O.CO4.N35 |
C=CCN(Cc1ccccc1)C(=O)Nc1c(C)noc1CC | 1907480 | [C][=C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C] | c16c(C)noc17.c18ccccc1.C=CC4.N245.C23=O.C58.N36.C7C |
CN(C)C(=O)c1cccc(OS(=O)(=O)c2cc(F)ccc2F)c1 | 410653 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Branch1][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][=C][Ring2][Ring1][C] | O4S(=O)(=O)c1cc(F)ccc1F.c15cccc4c1.CN3C.C35=O |
CNC(=O)C(CC(C)C)NC(=O)c1ccc(F)c(Cl)c1F | 1549752 | [C][N][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][F] | c15ccc(F)c(Cl)c1F.C2(=O)C4CC(C)C.C35=O.CN2.N34 |
CN(C)c1ccccc1C#CCNC(=O)c1ccc(C#N)cc1 | 1523014 | [C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c14ccccc1C#CC3.c15ccc(C#N)cc1.CN4C.C25=O.N23 |
N#Cc1c(NC(=O)CC2=CCCCC2)nc2n1CCS2 | 1019036 | [N][#C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][C][C][=C][C][C][C][C][Ring1][=Branch1][N][=C][N][Ring1][#C][C][C][S][Ring1][Branch1] | N#Cc1c4nc2n1CCS2.C3(=O)CC1=CCCCC1.N34 |
COc1ccccc1CCNC(=O)CSc1nc(C)cc(N)n1 | 150348 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=C][C][Branch1][C][N][=N][Ring1][Branch2] | c17nc(C)cc(N)n1.c13ccccc16.C2(=O)C5.C6C4.CO3.N24.S57 |
COC(=O)Nc1cc(NC(=O)CCc2ccccc2)ccc1F | 902673 | [C][O][C][=Branch1][C][=O][N][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][P][F] | c16cc7ccc1F.c18ccccc1.C5(=O)CC8.C34=O.CO3.N46.N57 |
COC(=O)c1ccc(Cn2nc(C(F)(F)F)n(C)c2=O)o1 | 1930231 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Branch1][C][C][C][Ring1][#Branch2][=O][O][Ring1][P] | n15nc7n(C)c1=O.c14ccc6o1.C7(F)(F)F.C34=O.CO3.C56 |
O=C(NCc1ccncc1)NCc1ccc(Br)cc1F | 1017142 | [O][=C][Branch1][O][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][F] | c17ccc(Br)cc1F.c16ccncc1.O=C23.N24.C46.N35.C57 |
CCC(=O)N(Cc1nccn1Cc1c(F)cccc1Cl)C(C)C | 135493 | [C][C][C][=Branch1][C][=O][N][Branch2][Ring1][=Branch1][C][C][=N][C][=C][N][Ring1][Branch1][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][Branch1][C][C][C] | c17c(F)cccc1Cl.c16nccn15.CCC2=O.N234.C4(C)C.C36.C57 |
CC(Cn1ccnc1)NC(=O)c1ccc(Br)c(F)c1 | 585655 | [C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(Br)c(F)c1.n15ccnc1.CC3C5.C24=O.N23 |
CC1CCCCN1C(=O)c1cc(Cl)ccc1NC(=O)c1ccco1 | 23974 | [C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c16cc(Cl)ccc14.CC1CCCCN12.c15ccco1.C26=O.C35=O.N34 |
COc1ccccc1CNc1nc(-c2cccnc2)nn1C(C)=O | 1771302 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][O][C][Branch1][C][C][=O] | c15nc7nn1C(C)=O.c13ccccc16.c17cccnc1.CO3.C46.N45 |
COC(=O)Cn1nc(C#N)cc1-c1ccc(C)cc1C | 1129162 | [C][O][C][=Branch1][C][=O][C][N][N][=C][Branch1][Ring1][C][#N][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C] | n13nc(C#N)cc14.c14ccc(C)cc1C.C2(=O)C3.CO2 |
CCNC(=O)CNC(=O)c1c(Cl)ccc(Cl)c1Cl | 1379287 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][Branch1][C][Cl][C][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][Cl] | c16c(Cl)ccc(Cl)c1Cl.C2(=O)C5.C36=O.CC4.N24.N35 |
COc1ccc2c(c1OC)CCNC2C(C)NC(C)=O | 1268107 | [C][O][C][=C][C][=C][C][=Branch1][=Branch1][=C][Ring1][=Branch1][O][C][C][C][N][C][Ring1][=Branch2][C][Branch1][C][C][N][C][Branch1][C][C][=O] | c14ccc2c(c15)CCNC2C6C.C3(C)=O.CO4.O5C.N36 |
COc1cccc(CC2(c3cccc(Cl)c3)NC(N)=NC2=O)c1 | 1000785 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][Branch1][C][N][=N][C][Ring1][=N][=O][=C][Ring2][Ring1][Branch1] | C157NC(N)=NC1=O.c14cccc6c1.c17cccc(Cl)c1.CO4.C56 |
CCn1nc(C)cc1NC(=O)COc1ccc2c(c1)CCC2 | 399878 | [C][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | c15ccc2c(c1)CCC2.n17nc(C)cc16.C3(=O)C4.CC7.N36.O45 |
Cc1cccc2nc(-c3ccncc3)c(C(C)O)n12 | 422077 | [C][C][=C][C][=C][C][=N][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Branch1][=Branch1][C][Branch1][C][C][O][N][Ring2][Ring1][C][Ring1][=C] | Cc1cccc2nc5c4n12.c15ccncc1.C4(C)O |
CCNC(=O)COc1ccc(CN2CCOCC2CC)cc1 | 1418556 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][N][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][=C][Ring1][#C] | c15ccc9cc1.N17CCOCC18.C3(=O)C4.CC6.N36.O45.C79.C8C |
CCCNC(=O)CN1CCc2nc(NC(=O)C3CCC3)sc2C1 | 1520849 | [C][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][N][=C][Branch1][N][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][S][C][=Ring1][N][C][Ring1][S] | N17CCc2nc8sc2C1.C4(=O)C7.C19CCC1.CCC6.C59=O.N46.N58 |
Cc1ncsc1CN(C)C(=O)c1ccc(Br)cc1O | 903891 | [C][C][N][=C][S][C][=Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][O] | c14ccc(Br)cc1O.Cc1ncsc15.N23C.C24=O.C35 |
O=C(c1ccc(-n2cncn2)nc1)N1CCc2ccccc21 | 1196548 | [O][=C][Branch2][Ring1][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | N13CCc2ccccc21.c14ccc5nc1.n15cncn1.O=C34 |
Cc1csc(SC(C)C(=O)NC(C)c2ccc(F)cc2)n1 | 106907 | [C][C][=C][S][C][Branch2][Ring1][#Branch2][S][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | c16ccc(F)cc1.Cc1csc7n1.C5(C)C3=O.C46C.S57.N34 |
CC(C)=CC1C(C(=O)N2CCCC(n3cncn3)C2)C1(C)C | 1010591 | [C][C][Branch1][C][C][=C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][Ring1][O][C][Ring1][S][Branch1][C][C][C] | C=6C1C5C1(C)C.N14CCCC7C1.n17cncn1.CC=6C.C45=O |
CC(C)Oc1ccccc1NC(=O)CC1OC(=O)c2ccccc21 | 1217256 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2] | C3(=O)CC1OC(=O)c2ccccc21.c15ccccc16.CC4C.O45.N36 |
CNC(c1ccc(OC)cc1)C(F)(F)C(F)(F)F | 1636031 | [C][N][C][Branch1][=N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Branch1][C][F][Branch1][C][F][C][Branch1][C][F][Branch1][C][F][F] | C34C(F)(F)C(F)(F)F.c14ccc2cc1.CN3.O2C |
NC(=O)CCNS(=O)(=O)c1cccc(Cl)c1 | 553195 | [N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1] | S3(=O)(=O)c1cccc(Cl)c1.NC(=O)CC2.N23 |
N#Cc1ccc(CCC(=O)NC2CCSc3c(F)cccc32)cc1 | 1186282 | [N][#C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | N4C1CCSc2c(F)cccc21.N#Cc1ccc5cc1.C5CC4=O |
CC(C)NC(=O)CSc1nnc(-c2ccccc2Cl)n1C | 115699 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][Ring1][N][C] | c16nnc7n1C.c17ccccc1Cl.C3(=O)C5.CC4C.N34.S56 |
CC1CC(Nc2ccc(NC(=O)c3cccs3)cc2)C(=O)O1 | 1217765 | [C][C][C][C][Branch2][Ring1][Branch2][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][=C][Ring1][=C][C][=Branch1][C][=O][O][Ring2][Ring1][Branch1] | CC1CC7C(=O)O1.c15ccc6cc1.c18cccs1.C48=O.N57.N46 |
CN1CCOC(C(=O)N(Cc2cccs2)CC2CCCO2)C1 | 1731741 | [C][N][C][C][O][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][=Branch2][C][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][Branch1] | CN1CCOC6C1.c18cccs1.C17CCCO1.C36=O.N345.C48.C57 |
Cc1ccc(C(=O)CCC(=O)N(C)CCC(C)C)cc1 | 609051 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1] | Cc1ccc4cc1.C4(=O)CCC2=O.C3CC(C)C.N23C |
Cc1ccccc1C(=O)NCCC(=O)NC1CCCCC1 | 163588 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1] | Cc1ccccc16.C15CCCCC1.C4CC3=O.C26=O.N24.N35 |
N#Cc1cn(C2CC2)c(=O)n(CC(=O)NC2CCCCCC2)c1=O | 417347 | [N][#C][C][=C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][Branch1][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][C][Ring2][Ring1][Branch1][=O] | N#Cc1cn6c(=O)n5c1=O.C14CCCCCC1.C5C3=O.C16CC1.N34 |
Cc1nc(COc2cccc(C(=O)Nc3ncnn3C)c2)no1 | 1381120 | [C][C][=N][C][Branch2][Ring1][#Branch2][C][O][C][=C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=N][N][Ring1][Branch1][C][=C][Ring1][#C][=N][O][Ring2][Ring1][=Branch1] | c16cccc8c1.Cc1nc9no1.c17ncnn1C.C48=O.C59.O56.N47 |
CCCCN(C)C(=O)C1CCN(C(=O)C2CCOCC2)CC1 | 1236394 | [C][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=C] | C16CCN4CC1.C17CCOCC1.CCCC5.N35C.C36=O.C47=O |
CCCC(C)(NC(=O)c1ccc2c(c1)CCO2)C(=O)OC | 1635770 | [C][C][C][C][Branch1][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][C][=Branch1][C][=O][O][C] | c16ccc2c(c1)CCO2.CCCC5(C)C3=O.C46=O.N45.O3C |
COC(=O)C(CC(C)C)NC(=O)Cc1cccc(C)c1 | 730106 | [C][O][C][=Branch1][C][=O][C][Branch1][#Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1] | C2(=O)C4CC(C)C.c15cccc(C)c1.C3(=O)C5.CO2.N34 |
O=C(NCCCCn1ccccc1=O)Nc1ccccn1 | 923908 | [O][=C][Branch1][#C][N][C][C][C][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1] | n16ccccc1=O.c15ccccn1.C4CCC6.O=C23.N24.N35 |
COC(=O)C(C)Sc1nc(C2CC2)nc2ccccc12 | 1607830 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=N][Ring1][=Branch1] | c15nc6nc2ccccc12.C3(=O)C4C.C16CC1.CO3.S45 |
CCCCCNC(=O)Cc1nc2cc(N)ccc2o1 | 1885635 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][C][=N][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | c15nc2cc(N)ccc2o1.CCCCC4.C3(=O)C5.N34 |
Cc1cccc(NC(=O)C2CCCN(C(=O)Nc3cnn(C)c3)C2)n1 | 1228678 | [C][C][=C][C][=C][C][Branch2][Ring1][#C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][N][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][#C][=N][Ring2][Ring1][Branch2] | Cc1cccc7n1.C19CCCN5C1.c18cnn(C)c1.C49=O.C56=O.N47.N68 |
Cc1ncnc(C)c1C1NCCc2c(O)cccc21 | 1268467 | [C][C][=N][C][=N][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][C][C][C][=C][Branch1][C][O][C][=C][C][=C][Ring1][#Branch1][Ring1][O] | Cc1ncnc(C)c1C1NCCc2c(O)cccc21 |
O=C(NCCc1cnn(-c2ccccc2)c1)NCCN1CCOCC1 | 634235 | [O][=C][Branch2][Ring1][Branch1][N][C][C][C][C][=N][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][N][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c18cnn9c1.c19ccccc1.N17CCOCC1.O=C34.C5C8.C6C7.N35.N46 |
COc1cc(C2(C(=O)Nc3ccnn3CC3CC3)CC2)ccc1C | 1747088 | [C][O][C][=C][C][Branch2][Ring1][O][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][Ring1][Ring1][C][C][Ring1][#C][=C][C][=C][Ring2][Ring1][Branch1][C] | c15cc%10ccc1C.c16ccnn18.C17%10CC1.C47=O.C19CC1.CO5.N46.C89 |
CNC(=O)NCC(=O)NCc1cccc(OCC(F)F)c1 | 1336893 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Branch2][O][C][C][Branch1][C][F][F][=C][Ring1][O] | c19cccc6c1.C7C4=O.C5C(F)F.C23=O.CN2.N37.N48.C89.O56 |
CC(C)(C)OC(=O)N1CC(CN2CCOCC2)C1 | 1402079 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O] | N16CCOCC1.N14CC7C1.CC5(C)C.C34=O.O35.C67 |
Cn1ccnc1C1CCCN1CCSc1ccccc1F | 1468058 | [C][N][C][=C][N][=C][Ring1][Branch1][C][C][C][C][N][Ring1][Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1F.Cn1ccnc15.C15CCCN12.C2C3.S34 |
CC(C)(C)OC(=O)NCC1CCN(C(=O)c2cccs2)CC1 | 1449904 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][=N] | C19CCN5CC1.c18cccs1.CC6(C)C.C34=O.C58=O.O36.N47.C79 |
CC(=O)c1nnn(CC(=O)Nc2nnc(C(C)C)s2)c1C | 842108 | [C][C][=Branch1][C][=O][C][N][=N][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][C][=Ring1][P][C] | c15nnn6c1C.c14nnc7s1.C6C3=O.CC5=O.C7(C)C.N34 |
CC(C)Oc1ccc2nnc(CCC(=O)Nc3nncs3)n2n1 | 1032180 | [C][C][Branch1][C][C][O][C][C][=C][C][=N][N][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][N][Ring1][#C][N][=Ring2][Ring1][Ring1] | c16ccc2nnc8n2n1.C8CC4=O.c17nncs1.CC5C.O56.N47 |
Cc1occc1C(=O)N1CCC(C(=O)NCc2ccco2)CC1 | 801454 | [C][C][O][C][=C][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][C][Ring1][#C] | N13CCC6CC1.Cc1occc17.c18ccco1.C37=O.C46=O.N45.C58 |
CCN(C(=O)c1ccccc1NC(=O)C1CC1)c1ccccc1 | 207010 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccccc16.c15ccccc1.N245.C28=O.C37=O.C17CC1.CC4.N36 |
NC(=O)c1c(F)cccc1-c1cccc2cnccc12 | 881186 | [N][C][=Branch1][C][=O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=C][C][=C][C][=C][N][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c14cccc2cnccc12.c13c4cccc1F.NC3=O |
CC(NC(=O)C(C)(C)c1ccc(Cl)c(Cl)c1)C(N)=O | 1664251 | [C][C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Branch1][C][N][=O] | c14ccc(Cl)c(Cl)c1.C2(=O)C4(C)C.CC3C(N)=O.N23 |
C#CCN1CCN(C(=O)NCCc2cccc(C)c2)CC1 | 1364226 | [C][#C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][Ring2][Ring1][C] | N15CCN3CC1.c17cccc(C)c1.C#CC5.C34=O.C6C7.N46 |
Cc1ccc2cccc(C(=O)Nc3ccnc(C(=O)N(C)C)c3)c2n1 | 1182292 | [C][C][=C][C][=C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][Ring2][Ring1][Ring2][=N][Ring2][Ring1][Branch2] | Cc1ccc2cccc8c2n1.c16ccnc7c1.C48=O.C57=O.N5(C)C.N46 |
O=C(c1ccco1)N1CCC(O)(CNc2ccccc2)CC1 | 427232 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][C][Branch1][C][O][Branch1][O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][#C] | N13CCC7(O)CC1.c15ccccc1.c16ccco1.O=C36.C47.N45 |
CCCC1(CNC(=O)c2scnc2C2CC2)CCC1 | 1356452 | [C][C][C][C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][C][C][C][Ring1][S] | c15scnc18.C167CCC1.CCC6.C35=O.C18CC1.C47.N34 |
O=C(NCC1=NC(c2cccs2)OC1)C1=NC=CC1 | 856225 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][C][=N][C][=C][C][Ring1][Branch1] | O=C3C1=NC=CC1.C4C1=NC5OC1.c15cccs1.N34 |
Cc1noc(C)c1C(=O)Nc1nc(-c2cccnc2)cs1 | 1778356 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O] | Cc1noc(C)c15.c14nc6cs1.c16cccnc1.C35=O.N34 |
CCn1ncc(-c2ccc(OC)c(F)c2)c(CC#N)c1=O | 1143385 | [C][C][N][N][=C][C][Branch1][S][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2][=C][Branch1][Ring2][C][C][#N][C][Ring2][Ring1][C][=O] | n14ncc6c5c1=O.c16ccc3c(F)c1.C5C#N.CC4.O3C |
CCOC(=O)C1=C(C)OC(N)=C(C(=O)OC)C1c1ccc(C)s1 | 819332 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][N][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][Ring1][N][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1] | C2(=O)C1=C(C)OC(N)=C(C3=O)C15.c15ccc(C)s1.CC4.O24.O3C |
CCOC(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1ccc(OCC)cc1 | 1675477 | [C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][N][O][C][NH1][N][=C][Branch1][C][C][C][=Ring1][=Branch1][C][Ring1][O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2] | C3(=O)C1=C(N)Oc2[nH]nc(C)c2C1c1ccc6cc1.CC4.O34.O56.C5C |
C#CCn1nc(CO)cc1-c1cc(C)c(OC)cc1C | 1128151 | [C][#C][C][N][N][=C][Branch1][Ring1][C][O][C][=C][Ring1][#Branch1][C][=C][C][Branch1][C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][=Branch2][C] | c15cc(C)c2cc1C.n13nc4cc15.C#CC3.C4O.O2C |
CCc1ncc(NC(=O)CN(CCc2ccccc2)C(C)=O)cn1 | 1915961 | [C][C][C][=N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][N][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][C][=N][Ring2][Ring1][=Branch1] | c18ncc7cn1.c19ccccc1.C3(=O)C5.N456.C6C9.C4(C)=O.CC8.N37 |
CN(C)c1nccc(C2CN(S(=O)(=O)c3cn(C)cn3)C2)n1 | 1027114 | [C][N][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][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][Ring1][=N][=N][Ring2][Ring1][Ring1] | S4(=O)(=O)c1cn(C)cn1.c15nccc6n1.C16CN4C1.CN5C |
Cc1ccc(Cl)cc1C1Cn2nc(N)nc2CC1C | 1253748 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][C][N][N][=C][Branch1][C][N][N][=C][Ring1][=Branch1][C][C][Ring1][#Branch2][C] | C13Cn2nc(N)nc2CC1C.Cc1ccc(Cl)cc13 |
NC(=O)C1CCN(C(=O)c2cccc(F)c2F)c2ccccc21 | 1907866 | [N][C][=Branch1][C][=O][C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | NC(=O)C1CCN3c2ccccc21.c14cccc(F)c1F.C34=O |
CC(C)NC(=O)Nc1ccc(-c2nc(C(C)C)no2)cc1 | 982004 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][O][Ring1][Branch2][C][=C][Ring1][=C] | c16ccc8cc1.c18nc7no1.CC5C.C34=O.C7(C)C.N35.N46 |
CC(C)(C(=O)N1CCN(c2nccnc2C#N)CC1)c1ccccc1 | 1688144 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][O][C][=N][C][=C][N][=C][Ring1][=Branch1][C][#N][C][C][Ring1][=C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nccnc1C#N.N13CCN4CC1.CC5(C)C3=O.c15ccccc1 |
Cc1csc(N2CCN(Cc3nc4c(cnn4C)c(=O)[nH]3)CC2)n1 | 1665916 | [C][C][=C][S][C][Branch2][Ring1][P][N][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][Ring2][Ring1][C][=N][Ring2][Ring1][#Branch1] | c17nc2c(cnn2C)c(=O)[nH]1.N16CCN5CC1.Cc1csc6n1.C57 |
COCC(C)N(C)C(=O)Cc1cn(C)c2ccccc12 | 812572 | [C][O][C][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | c16cn(C)c2ccccc12.C4C5C.C3(=O)C6.N35C.CO4 |
CC(C)C(=O)N1CCC(c2nnc(-c3ccoc3)o2)CC1 | 1930239 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=N][N][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][O][Ring1][#Branch2][C][C][Ring1][S] | N14CCC5CC1.c15nnc6o1.CC(C)C4=O.c16ccoc1 |
CCN(C(=O)c1cnn2c1OCCC2)c1ccccc1C | 1915370 | [C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][=N][N][C][=Ring1][Branch1][O][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16cnn2c1OCCC2.c15ccccc1C.N345.C36=O.CC4 |
CC(C)N(C(=O)c1ccc(OC(F)F)cc1)C1CCOCC1 | 1184885 | [C][C][Branch1][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][C][O][C][C][Ring1][=Branch1] | c16ccc3cc1.C15CCOCC1.O3C(F)F.CC4C.N245.C26=O |
CSc1nc2ccsc2c(=O)n1-c1ccccn1 | 66919 | [C][S][C][=N][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][Ring1][#Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14nc2ccsc2c(=O)n13.c13ccccn1.CS4 |
CCOc1ccccc1OC1CCN(c2ncnc3[nH]cnc23)CC1 | 779647 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][N][Branch1][=C][C][=N][C][=N][C][NH1][C][=N][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][#C] | c18ncnc2[nH]cnc12.c16ccccc17.C15CCN8CC1.CC4.O46.O57 |
CC1(C)OCC2(CO1)CN(C(=O)c1ccc(C(F)(F)F)cc1)C2 | 1692117 | [C][C][Branch1][C][C][O][C][C][Branch1][Branch1][C][O][Ring1][#Branch1][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Ring2][Ring1][C] | CC1(C)OCC2(CO1)CN3C2.c14ccc5cc1.C5(F)(F)F.C34=O |
COc1ccc(CNC(=O)c2cccc(-c3ccoc3)c2)cn1 | 1341093 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O][C][=N][Ring2][Ring1][Branch1] | c15ccc8cn1.c17cccc9c1.c19ccoc1.C47=O.CO5.C68.N46 |
O=C(NC1CC1)NC1(c2ccc(Br)cc2)CCC1 | 681661 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][N][C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][C][Ring1][O] | c17ccc(Br)cc1.C157CCC1.O=C34.C16CC1.N36.N45 |
CC(C(=O)NCc1ccc(OC(F)F)cc1)n1ccnc1 | 623039 | [C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2][N][C][=C][N][=C][Ring1][Branch1] | c16ccc3cc1.CC5C2=O.n15ccnc1.O3C(F)F.N24.C46 |
CCOCC1CCCN(C(=O)c2ccc(F)c(C)c2)C1 | 1691947 | [C][C][O][C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2][C][Ring1][S] | c16ccc(F)c(C)c1.C17CCCN3C1.C36=O.CC4.O45.C57 |
CCC(NC(=O)c1csc(C(C)C)n1)(C(N)=O)C(C)C | 1542793 | [C][C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][=C][S][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring1][Branch2][Branch1][=Branch1][C][Branch1][C][N][=O][C][Branch1][C][C][C] | CCC3(C(N)=O)C(C)C.c14csc5n1.C24=O.C5(C)C.N23 |
COc1ccc(CNC(=O)Nc2nnc(Cc3ccccc3)o2)cc1 | 507288 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][N][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][=C][Ring2][Ring1][#Branch1] | c16ccc%10cc1.c18nnc9o1.c1%11ccccc1.C45=O.CO6.C7%10.N47.N58.C9%11 |
CC1CC(C)CN(C(=O)Cc2noc3ccccc23)C1 | 1776440 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=N][O][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][Ring2][Ring1][Ring1] | c15noc2ccccc12.CC1CC(C)CN4C1.C4(=O)C5 |
Cn1nc2n(c1=O)CCN(CC(=O)NCCc1ccccc1)C2 | 1397009 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring2] | Cn1nc2n(c1=O)CCN4C2.c16ccccc1.C4C3=O.C5C6.N35 |
Cc1cc(C)n(CC(=O)Nc2ccc3oc(C)cc3c2)n1 | 308506 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][O][C][Branch1][C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][N][=Ring2][Ring1][Ring2] | c15ccc2oc(C)cc2c1.Cc1cc(C)n6n1.C6C4=O.N45 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.