SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COC(=O)C(C)NC(=O)NCc1ccc2c(c1)OCO2 | 53538 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c18ccc2c(c1)OCO2.C3(=O)C6C.C45=O.CO3.N46.N57.C78 |
N#Cc1cccc(NC(=O)CCN2CCCCCC2=O)c1 | 1796249 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O][=C][Ring2][Ring1][Ring1] | N#Cc1cccc4c1.N15CCCCCC1=O.C3(=O)CC5.N34 |
CCN(CC)S(=O)(=O)c1cc(C(=O)N(C)C)ccc1Cl | 130022 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Ring1][O][Cl] | S5(=O)(=O)c1cc6ccc1Cl.N345.C26=O.N2(C)C.CC3.C4C |
CC=Cc1ccc(OCC(=O)N(C)CC(F)(F)F)c(OC)c1 | 1208581 | [C][C][=C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | C=7c1ccc4c5c1.C6C(F)(F)F.C3C2=O.N26C.CC=7.O34.O5C |
CCC(=O)NCC(=O)Nc1nc(-c2cc3ccccc3o2)cs1 | 1135479 | [C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][=C][S][Ring1][=C] | c18cc2ccccc2o1.c17nc8cs1.CCC4=O.C6C5=O.N46.N57 |
Cc1nc(CCNS(=O)(=O)c2ccccc2)cs1 | 86005 | [C][C][=N][C][Branch2][Ring1][Ring1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][S][Ring1][P] | S4(=O)(=O)c1ccccc1.Cc1nc5cs1.C5C3.N34 |
COc1ccc(C(C#N)NC(=O)CCOc2ccccc2)cc1 | 714428 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.c16ccccc1.C3(=O)CC4.C78C#N.CO5.N37.O46 |
CC(C)NC(=O)N(Cc1ccc(C(N)=O)cc1)C1CC1 | 577358 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][Branch1][P][C][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][C][C][C][Ring1][Ring1] | c18ccc7cc1.CC4C.C23=O.N356.C7(N)=O.C16CC1.N24.C58 |
CC(=O)Nc1cccc(NCC(=O)NCC2CCCO2)c1 | 1858464 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=C][Ring1][P] | c17cccc8c1.C19CCCO1.C5C4=O.CC3=O.N37.N58.N46.C69 |
CSc1ccc(C(=O)N2CCCN(CC(F)(F)F)CC2)cc1 | 1559748 | [C][S][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][Ring1][N][C][=C][Ring2][Ring1][Ring2] | N13CCCN4CC1.c16ccc5cc1.C4C(F)(F)F.C35=O.CS6 |
CN(C(C)(C)C#N)S(=O)(=O)CCCc1ccccc1 | 788404 | [C][N][Branch1][#Branch2][C][Branch1][C][C][Branch1][C][C][C][#N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | S3(=O)(=O)CCC4.c14ccccc1.C2(C)(C)C#N.CN23 |
CCCC(NC(=O)c1ccccn1)C(=O)N1CCc2sccc2C1 | 940231 | [C][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2] | N14CCc2sccc2C1.CCCC5C4=O.c16ccccn1.C36=O.N35 |
Cc1ccnc(NC(=O)c2ccc(-n3cnnc3)cc2Cl)c1 | 137148 | [C][C][=C][C][=N][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][C][=C][Ring1][O][Cl][=C][Ring2][Ring1][Branch1] | c16ccc7cc1Cl.Cc1ccnc5c1.n17cnnc1.C46=O.N45 |
CCOC(=O)CN(C(=O)c1cc(C)oc1C)C(C)C | 499812 | [C][C][O][C][=Branch1][C][=O][C][N][Branch1][S][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][C][=Ring1][=Branch1][C][C][Branch1][C][C][C] | c17cc(C)oc1C.C2(=O)C5.N356.C37=O.C6(C)C.CC4.O24 |
COc1ccccc1-n1ccnc1-c1ccc(OCC(N)=O)cc1 | 916974 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][O][C][C][Branch1][C][N][=O][C][=C][Ring1][O] | c13ccccc15.c16ccc4cc1.n15ccnc16.C2C(N)=O.CO3.O24 |
CNC(=O)CN1CCN(C(=O)c2ccsc2)CC1 | 828288 | [C][N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][=N] | N15CCN4CC1.c16ccsc1.C3(=O)C5.C46=O.CN3 |
CCc1ccc(OCCCC(=O)N2CCOCC2)cc1 | 1773867 | [C][C][C][=C][C][=C][Branch1][P][O][C][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc5cc1.C4CCC3=O.N13CCOCC1.CC6.O45 |
CC(=O)NC(C)C(=O)NCCOc1ccc(F)cc1 | 409463 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.C6(C)C3=O.CC2=O.C7C4.N26.N37.O45 |
Cc1ccc(NC(=O)NCCc2cn3ccccc3n2)cc1F | 582748 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][=C][N][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1][F] | c18cn2ccccc2n1.Cc1ccc7cc1F.C45=O.C6C8.N47.N56 |
CC(NC(=O)NCCc1ccccc1F)c1ccccn1 | 387248 | [C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccccc1F.c16ccccn1.CC46.C23=O.C5C7.N24.N35 |
O=C(Nc1ccnn1C1CCCC1)c1ccc(OC(F)F)cc1 | 159904 | [O][=C][Branch1][S][N][C][=C][C][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=C][C][=C][Branch1][#Branch1][O][C][Branch1][C][F][F][C][=C][Ring1][#Branch2] | c15ccc3cc1.c14ccnn16.C16CCCC1.O3C(F)F.O=C25.N24 |
CNC(=O)c1ccc(NC(=O)c2ccc(C)o2)cc1 | 165835 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][=C][Ring1][#C] | c17ccc5cc1.c16ccc(C)o1.C37=O.C46=O.CN3.N45 |
CCC1CN(c2nc(C)cc(C)n2)CCC(=O)N1Cc1ccccc1 | 974333 | [C][C][C][C][N][Branch1][#C][C][=N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][Ring1][Branch2][C][C][C][=Branch1][C][=O][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CN3CCC(=O)N14.c13nc(C)cc(C)n1.c16ccccc1.CC5.C46 |
CC(C#N)CN(C)C(=O)C1CCCCN1C(=O)c1ccco1 | 1848859 | [C][C][Branch1][Ring1][C][#N][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | C15CCCCN13.CC(C#N)C4.c16ccco1.N24C.C25=O.C36=O |
CCOc1ccccc1NC(=O)c1ccc(-n2ccnn2)cc1 | 1345513 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=N][Ring1][Branch1][C][=C][Ring1][O] | c15ccccc16.c17ccc8cc1.n18ccnn1.C37=O.CC4.O45.N36 |
Cc1cc(=O)c(O)c(CN2CCN(S(=O)(=O)N(C)C)CC2)o1 | 1227583 | [C][C][=C][C][=Branch1][C][=O][C][Branch1][C][O][=C][Branch2][Ring1][Branch2][C][N][C][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][N][O][Ring2][Ring1][Branch1] | N13CCN(S(=O)(=O)N(C)C)CC1.Cc1cc(=O)c(O)c4o1.C34 |
COc1ccc(-n2ncc(N(C)n3cccc3)c(Cl)c2=O)cc1 | 67458 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][N][N][=C][C][Branch1][N][N][Branch1][C][C][N][C][=C][C][=C][Ring1][Branch1][=C][Branch1][C][Cl][C][Ring1][=C][=O][C][=C][Ring2][Ring1][Branch1] | n15ncc(N(C)n2cccc2)c(Cl)c1=O.c14ccc5cc1.CO4 |
CCc1onc(C)c1NC(=O)Cc1cc(OC)ccc1OC | 1326923 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][=C][C][Branch1][Ring1][O][C][=C][C][=C][Ring1][Branch2][O][C] | c17cc3ccc14.c16onc(C)c15.C2(=O)C7.CC6.N25.O3C.O4C |
Cc1nc2c3ccccc3nc(SCCCC#N)n2n1 | 251152 | [C][C][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][#Branch1][S][C][C][C][C][#N][N][Ring1][S][N][=Ring2][Ring1][Ring1] | Cc1nc2c3ccccc3nc5n2n1.C4CCC#N.S45 |
CN(Cc1ccccc1Cl)C(=O)CCSc1ccccn1 | 1728044 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | c15ccccc1Cl.c16ccccn1.C2(=O)CC4.CN23.C35.S46 |
CCCCC(=O)N1CCC(C(=O)N(Cc2ccccc2)C2CC2)CC1 | 1185763 | [C][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][C][Ring2][Ring1][Ring1] | N13CCC7CC1.CCCCC3=O.c18ccccc1.C47=O.N456.C16CC1.C58 |
CC(=O)Nc1cccc(-n2cnnc2SC(C)c2nc(C)no2)c1 | 437085 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=N][N][=C][Ring1][Branch1][S][C][Branch1][C][C][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring2] | c15cccc7c1.n17cnnc18.c16nc(C)no1.CC3=O.C46C.N35.S48 |
NC(=O)C(NC(=O)NCc1ccc2c(c1)CCC2)c1ccccc1 | 832873 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c18ccc2c(c1)CCC2.c17ccccc1.NC(=O)C57.C34=O.N35.N46.C68 |
COc1ccc(CNC(=O)NCc2ccsc2)cc1 | 507658 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][N][C][C][C][=C][S][C][=Ring1][Branch1][C][=C][Ring1][P] | c15ccc8cc1.c19ccsc1.C34=O.CO5.C68.N36.N47.C79 |
Cc1ccc(NC(=O)N2CCCC2c2c(C)n[nH]c2C)cc1C(N)=O | 1435713 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][=C][Ring2][Ring1][Branch1][C][Branch1][C][N][=O] | Cc1ccc5cc16.c17c(C)n[nH]c1C.N14CCCC17.C34=O.C6(N)=O.N35 |
Cc1nn(C)c2nc(N(C)CCC(O)c3ccccc3)sc12 | 1473140 | [C][C][=N][N][Branch1][C][C][C][N][=C][Branch2][Ring1][Ring1][N][Branch1][C][C][C][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1nn(C)c2nc5sc12.c16ccccc1.C4CC6O.N45C |
COC(=O)CCc1csc(-c2ccc(F)cc2)n1 | 705766 | [C][O][C][=Branch1][C][=O][C][C][C][=C][S][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][Ring1][N] | c15ccc(F)cc1.c14csc5n1.C3(=O)CC4.CO3 |
Cc1ccnc(NC(=O)c2n[nH]c3ccccc23)c1 | 191192 | [C][C][=C][C][=N][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=N][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][C] | c16n[nH]c2ccccc12.Cc1ccnc5c1.C46=O.N45 |
Cc1noc(C)c1C(=O)N1CCCC(C(=O)N(C)C)C1 | 696191 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Ring1][O] | Cc1noc(C)c15.N12CCCC4C1.C25=O.C34=O.N3(C)C |
CCn1c2ccccc2c2cc(NC(=O)CCC(=O)OC)ccc21 | 574092 | [C][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Ring1][#C][Ring2][Ring1][=Branch1] | n16c2ccccc2c2cc5ccc21.C4(=O)CCC3=O.CC6.N45.O3C |
O=C(NCCc1ccccc1Cl)C1CCCN1C(=O)c1ccco1 | 906945 | [O][=C][Branch1][=N][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c17ccccc1Cl.C15CCCN13.c16ccco1.O=C25.C4C7.C36=O.N24 |
CC(C)(O)C1CCCN1C(=O)NCCCc1nnc2ccccn12 | 1548325 | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c17nnc2ccccn12.C16CCCN13.CC6(C)O.C5CC7.C34=O.N45 |
NS(=O)(=O)CCn1cnc2cc(-c3ccccc3)sc2c1=O | 1158111 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=N][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][Ring1][#C][=O] | n14cnc2cc5sc2c1=O.NS(=O)(=O)CC4.c15ccccc1 |
COc1cccc(CNC(=O)Cc2c3cccccc-3[nH]c2=O)c1 | 1174112 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][Ring1][#Branch1][NH1][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][=Branch1] | c18c2cccccc-2[nH]c1=O.c15cccc7c1.C4(=O)C8.CO5.C67.N46 |
Cc1cccc(C2(C(=O)N3CCC(C(N)=O)CC3)CCC2)c1 | 373518 | [C][C][=C][C][=C][C][Branch2][Ring1][=N][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][C][C][Ring1][#C][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.N14CCC6CC1.C157CCC1.C45=O.C6(N)=O |
CC1CC(C)CN(S(=O)(=O)NCCNC(=O)C2CC2)C1 | 591685 | [C][C][C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring2][Ring1][Ring1] | CC1CC(C)CN(S(=O)(=O)N4)C1.C4C5.C36=O.C16CC1.N35 |
CSc1nsc(NC(=O)Cc2c(F)cccc2F)n1 | 1308826 | [C][S][C][=N][S][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=N][Ring1][P] | c15c(F)cccc1F.c16nsc4n1.C3(=O)C5.CS6.N34 |
C=CCC1(CO)CCCN(C(=O)NCc2ccc(OC)cc2)C1 | 1410168 | [C][=C][C][C][Branch1][Ring1][C][O][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][C][Ring2][Ring1][Ring2] | C178CCCN3C1.c19ccc5cc1.C=CC7.C34=O.C8O.N46.C69.O5C |
CC(CC(=O)Nc1ccc2c(c1)C(=O)NC2)C1CC1 | 818379 | [C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][C][Ring1][Ring1] | c14ccc2c(c1)C(=O)NC2.CC5CC3=O.C15CC1.N34 |
CCCC(=O)Nc1ccc(-c2nc(CC(N)=O)sc2C)cc1 | 1782862 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][N][=C][Branch1][#Branch1][C][C][Branch1][C][N][=O][S][C][=Ring1][=Branch2][C][C][=C][Ring1][S] | c14ccc6cc1.c16nc5sc1C.CCCC3=O.C5C(N)=O.N34 |
CNC(=O)c1cnc(C=Cc2ccc3c(c2)CCO3)s1 | 1683639 | [C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][C][C][=C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][O][Ring1][=Branch1][S][Ring1][S] | C=6c1ccc2c(c1)CCO2.c15cnc(C=6)s1.C45=O.CN4 |
Cc1nnc2n1C(C)CN(C(=O)c1ccc(Oc3ccccc3)o1)C2 | 1505521 | [C][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][N][C][Ring2][Ring1][Branch1] | Cc1nnc2n1C(C)CN4C2.c17ccc5o1.c16ccccc1.C47=O.O56 |
COc1ccc(-c2c(C)n[nH]c2NC(=O)C2CCC2)cc1OC | 1088254 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][Ring1][Ring2][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.c18c(C)n[nH]c16.C17CCC1.C37=O.CO4.N36.O5C |
CC(=O)c1ccc(OCC(=O)NC(C)c2ccccc2)cc1 | 270959 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c17ccc5cc1.c18ccccc1.C4C3=O.CC7=O.C68C.O45.N36 |
O=C(c1ccc(F)c(F)c1)N1CC(c2nc(-c3ncccn3)no2)C1 | 697028 | [O][=C][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][C][C][Branch2][Ring1][C][C][=N][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][O][Ring1][O][C][Ring1][#C] | c15ccc(F)c(F)c1.c17nc6no1.c16ncccn1.N14CC7C1.O=C45 |
CCC(C)N(CCOC)C(=O)c1cc(N)ccc1F | 572649 | [C][C][C][Branch1][C][C][N][Branch1][Branch1][C][C][O][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][F] | c16cc(N)ccc1F.CCC4C.N245.C5C3.C26=O.O3C |
O=C1Nc2ccccc2SCC1CC(=O)N1CCOCC1 | 117125 | [O][=C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][C][Ring1][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | O=C1Nc2ccccc2SCC14.N13CCOCC1.C4C3=O |
CCCc1cc(C(=O)N(C)CC(=O)NC(C)C)[nH]n1 | 591890 | [C][C][C][C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][NH1][N][=Ring1][S] | c17cc6[nH]n1.C4C3=O.CCC7.C26=O.N24C.C5(C)C.N35 |
O=C(Nc1cccc(Cl)c1)N1CCN(C(=O)C2CCCO2)CC1 | 484262 | [O][=C][Branch1][=N][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | c16cccc(Cl)c1.N14CCN5CC1.C17CCCO1.O=C34.C57=O.N36 |
CC(C)CN(C)S(=O)(=O)c1c(N)nc2ccccn12 | 1664572 | [C][C][Branch1][C][C][C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][Branch1][C][N][N][=C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1] | S4(=O)(=O)c1c(N)nc2ccccn12.CC(C)C3.N34C |
COc1ccc(CCNc2ccc3nc(N)nn3c2)cc1 | 1723640 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][N][C][C][=C][C][=N][C][Branch1][C][N][=N][N][Ring1][=Branch1][C][=Ring1][#Branch2][C][=C][Ring2][Ring1][Ring1] | c16ccc2nc(N)nn2c1.c14ccc7cc1.C7C5.CO4.N56 |
CC(C)Cn1nccc1NC(=O)C1(C)Cc2ccccc2C(=O)O1 | 1041972 | [C][C][Branch1][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][N] | C15(C)Cc2ccccc2C(=O)O1.n16nccc14.CC(C)C6.C35=O.N34 |
NC(=O)NCc1ccc(NC(=O)c2ccc(OCC3CC3)cc2)cc1 | 908280 | [N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring1][C][=C][Ring1][O][C][=C][Ring2][Ring1][Ring2] | c1%12ccc9cc1.c1%10ccc7cc1.NC4=O.C5%10=O.C1%11CC1.N48.C8%12.N59.O67.C6%11 |
Cc1cc(-c2cncnc2C2CCCN(C(=O)C(C)C)C2)on1 | 1024664 | [C][C][C][=C][Branch2][Ring1][N][C][=C][N][=C][N][=C][Ring1][=Branch1][C][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Ring1][O][O][N][=Ring2][Ring1][=Branch1] | c15cncnc14.C14CCCN3C1.Cc1cc5on1.C3(=O)C(C)C |
COCC(C)N1CCN(C(=O)c2cc(NC(C)=O)ccc2F)CC1 | 1122622 | [C][O][C][C][Branch1][C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][=C][C][=C][Ring1][#Branch2][F][C][C][Ring2][Ring1][Ring1] | c18cc7ccc1F.N16CCN3CC1.C5C6C.C38=O.C4(C)=O.CO5.N47 |
CCOC(=O)N1CCN(C(=O)Cc2ccc3ccccc3c2)CC1 | 1861797 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring1] | c18ccc2ccccc2c1.N15CCN6CC1.C6(=O)C8.C45=O.CC7.O47 |
CNc1ccc(S(=O)(=O)N2CCCC(C)C2)cn1 | 720964 | [C][N][C][=C][C][=C][Branch2][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=N][Ring1][S] | c14ccc(S3(=O)=O)cn1.N13CCCC(C)C1.CN4 |
O=C(Cc1csc(-c2ncccn2)n1)NCC(F)(F)F | 660458 | [O][=C][Branch2][Ring1][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][N][C][C][Branch1][C][F][Branch1][C][F][F] | c15csc6n1.c16ncccn1.C4C(F)(F)F.O=C3C5.N34 |
Cc1ccc(OC(C)C(=O)NCCNC(=O)c2ccccc2O)cc1 | 758410 | [C][C][=C][C][=C][Branch2][Ring1][O][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][=C][Ring2][Ring1][Branch2] | Cc1ccc6cc1.c19ccccc1O.C5(C)C3=O.C7C8.C49=O.O56.N37.N48 |
CSc1cccc(NC(=O)c2cn(CC(=O)N(C)C)nn2)c1 | 1670884 | [C][S][C][=C][C][=C][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][=C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][N][=N][Ring1][O][=C][Ring2][Ring1][Ring2] | c18cccc5c1.c16cn7nn1.C7C4=O.C36=O.N4(C)C.CS8.N35 |
COc1ccc(C(N)=O)cc1NCc1nc(-c2cccs2)oc1C | 1217097 | [C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2][N][C][C][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][=Ring1][#Branch2][C] | c13ccc6cc15.c17nc8oc1C.c18cccs1.C6(N)=O.CO3.N45.C47 |
Cc1noc(COCC(=O)Oc2cccc(F)c2F)n1 | 1703662 | [C][C][=N][O][C][Branch2][Ring1][Branch1][C][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][=N][Ring2][Ring1][Ring1] | c16cccc(F)c1F.Cc1noc7n1.C5C3=O.C47.O45.O36 |
COc1cccc2c1N(C(=O)c1cccs1)CCC2 | 227807 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][Ring1][=N] | c14cccc2c1N3CCC2.c15cccs1.C35=O.CO4 |
CCOc1ccc(C(=O)CCC(=O)N2CCOCC2C2CC2)cc1 | 1369679 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Branch1] | c15ccc6cc1.C6(=O)CCC3=O.N13CCOCC17.C17CC1.CC4.O45 |
O=C(Nc1ccncc1)NC1(c2ccc(F)cc2F)CCOCC1 | 1342494 | [O][=C][Branch1][#Branch2][N][C][=C][C][=N][C][=C][Ring1][=Branch1][N][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][O][C][C][Ring1][=C] | c17ccc(F)cc1F.C157CCOCC1.c16ccncc1.O=C34.N36.N45 |
CC(C)(CO)NC(=O)CCOc1ccc(F)cc1Cl | 556581 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Cl] | c14ccc(F)cc1Cl.CC5(C)CO.C2(=O)CC3.N25.O34 |
COCCC1(O)CCN(C(=O)c2cnc(C)s2)CC1C | 1421378 | [C][O][C][C][C][Branch1][C][O][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][#C][C] | C16(O)CCN3CC1C.c15cnc(C)s1.C4C6.C35=O.CO4 |
COCCN1C(=O)CCc2cc(NC(=O)c3ccc(C)cc3)ccc21 | 1088340 | [C][O][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][=C][C][=C][Ring1][S][Ring2][Ring1][Branch1] | C5CN1C(=O)CCc2cc6ccc21.c17ccc(C)cc1.C47=O.CO5.N46 |
CC(C)Cc1nnc(NC(=O)C2CCN(C(=O)C3CC3)CC2)s1 | 369466 | [C][C][Branch1][C][C][C][C][=N][N][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][C][C][C][N][Branch1][#Branch2][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][C][Ring1][O][S][Ring2][Ring1][Ring1] | C17CCN5CC1.c19nnc6s1.CC(C)C9.C47=O.C58=O.C18CC1.N46 |
COc1c(F)cc(NC(=O)N(C)CCN2CCOCC2)cc1F | 1685798 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][F] | c15c(F)cc8cc1F.N17CCOCC1.C34=O.N46C.C6C7.CO5.N38 |
NS(=O)(=O)CCNC(=O)c1cc2cc(Cl)ccc2[nH]1 | 774999 | [N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][NH1][Ring1][#Branch2] | c15cc2cc(Cl)ccc2[nH]1.NS(=O)(=O)CC4.C35=O.N34 |
COC(=O)C1(NC(=O)c2cnccn2)CCCCCC1 | 1806436 | [C][O][C][=Branch1][C][=O][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1][C][C][C][C][C][C][Ring1][S] | C157CCCCCC1.c16cnccn1.C37=O.C46=O.CO3.N45 |
Cc1ccc2nc(C)c(C(=O)NC(C)c3nnc4ccccn34)cc2c1 | 1656796 | [C][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][=C][C][Ring2][Ring1][Branch1][=C][Ring2][Ring1][=Branch2] | Cc1ccc2nc(C)c7cc2c1.c18nnc2ccccn12.C57=O.C68C.N56 |
CN(C(=O)c1ccc(N2CCCC2=O)cc1)c1ccc(F)c(F)c1 | 769096 | [C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2] | c14ccc(F)c(F)c1.c15ccc6cc1.N16CCCC1=O.CN34.C35=O |
COCC(C)NC(=O)c1cnc2c(ccn2C2CCCCC2)c1 | 1023674 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][N][=C][C][Branch1][=C][C][=C][N][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c16cnc2c(ccn27)c1.C17CCCCC1.C4C5C.C36=O.CO4.N35 |
COc1ccc(CN(C)C(=O)NC(C)c2ccc(C#N)cc2)cc1O | 1840470 | [C][O][C][=C][C][=C][Branch2][Ring1][O][C][N][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][=Branch1][O] | c15ccc8cc1O.c19ccc(C#N)cc1.N36C.C34=O.C79C.CO5.C68.N47 |
CCS(=O)(=O)Nc1ccc(C#CCCO)cc1 | 491080 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch1][C][#C][C][C][O][C][=C][Ring1][O] | c13ccc(C#CCCO)cc1.CCS2(=O)=O.N23 |
CCOCCCC(=O)Nc1ccc(C)c(S(C)(=O)=O)c1 | 1317924 | [C][C][O][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][Ring1][O] | c15ccc(C)c(S(C)(=O)=O)c1.C4CCC2=O.CC3.O34.N25 |
CCS(=O)(=O)N1CCC2C1CCN2c1nncs1 | 1509989 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][N][Ring1][Branch1][C][=N][N][=C][S][Ring1][Branch1] | N13CCC2C1CCN24.CCS3(=O)=O.c14nncs1 |
CC(C)c1nc2cc(NC(=O)c3ccn(C(F)F)n3)ccc2n1C | 1618549 | [C][C][Branch1][C][C][C][=N][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][N][Branch1][=Branch1][C][Branch1][C][F][F][N][=Ring1][Branch2][=C][C][=C][Ring1][P][N][Ring2][Ring1][Ring2][C] | c18nc2cc5ccc2n1C.c16ccn7n1.CC8C.C46=O.C7(F)F.N45 |
C#CCN1CCN(CC(=O)Nc2ccc(C(F)(F)F)cc2)CC1 | 1912446 | [C][#C][C][N][C][C][N][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | N14CCN5CC1.c16ccc7cc1.C5C3=O.C7(F)(F)F.C#CC4.N36 |
Cc1ccnc(C(NC(=O)c2sc(C)nc2C)C2CC2)n1 | 1923879 | [C][C][=C][C][=N][C][Branch2][Ring1][=Branch2][C][Branch1][P][N][C][=Branch1][C][=O][C][S][C][Branch1][C][C][=N][C][=Ring1][=Branch1][C][C][C][C][Ring1][Ring1][=N][Ring2][Ring1][Ring2] | Cc1ccnc6n1.c15sc(C)nc1C.C467.C35=O.C17CC1.N34 |
COC(=O)c1ccc(C)c(NC(=O)N(C)Cc2c(C)noc2C)c1 | 1825072 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2] | c18ccc(C)c7c1.c19c(C)noc1C.C38=O.C45=O.N56C.CO3.N47.C69 |
CC(=O)c1ccc(Oc2ccc3[nH]cnc3c2)cc1 | 1317076 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][O][C][=C][C][=C][NH1][C][=N][C][Ring1][Branch1][=C][Ring1][=Branch2][C][=C][Ring1][S] | c15ccc2[nH]cnc2c1.c16ccc4cc1.CC6=O.O45 |
CN1CCN(C(=O)CNC(=O)CNC(=O)Cc2ccccc2)CC1 | 332730 | [C][N][C][C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][#Branch1] | CN1CCN3CC1.c18ccccc1.C3(=O)C6.C4(=O)C7.C5(=O)C8.N46.N57 |
CCCS(=O)(=O)NCc1cccc(NC(=O)c2ccncc2)c1 | 778202 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][Ring1][#C] | c18cccc6c1.CCCS5(=O)=O.c17ccncc1.C37=O.N45.C48.N36 |
CCc1ccc(S(=O)(=O)Nc2ccc3c(c2)NC(=O)CO3)cc1 | 430415 | [C][C][C][=C][C][=C][Branch2][Ring1][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1] | c15ccc2c(c1)NC(=O)CO2.c16ccc(S4(=O)=O)cc1.CC6.N45 |
OCc1cccc(-c2noc(-c3ccncc3F)n2)c1 | 431295 | [O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][O][C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][F][=N][Ring1][N][=C][Ring2][Ring1][C] | c14cccc5c1.c16ccncc1F.c15noc6n1.OC4 |
Cc1cc(C)n(-c2ncnc(NCc3ccccc3Cl)c2N)n1 | 545449 | [C][C][C][=C][Branch1][C][C][N][Branch2][Ring1][#Branch1][C][=N][C][=N][C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][=C][Ring1][#C][N][N][=Ring2][Ring1][=Branch1] | c17ncnc5c1N.Cc1cc(C)n7n1.c16ccccc1Cl.N45.C46 |
CCN(CC(=O)OC)C(=O)c1ccc(CO)cc1 | 1647914 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][O][C][=C][Ring1][Branch2] | c16ccc7cc1.C5C2=O.N345.C36=O.CC4.O2C.C7O |
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