SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC1CCCC(OC(=O)CCc2nc(-c3ccco3)no2)C1 | 1060877 | [C][C][C][C][C][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][O][Ring1][#Branch2][C][Ring2][Ring1][Branch1] | CC1CCCC5C1.c16nc7no1.C4(=O)CC6.c17ccco1.O45 |
CC(C)Oc1cccc(NC(=O)c2cccn3cncc23)c1 | 1172197 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][N][C][=N][C][=C][Ring1][=Branch2][Ring1][Branch1][=C][Ring2][Ring1][C] | c18cccn2cncc12.c16cccc7c1.CC5C.C48=O.O56.N47 |
CCCC(=O)Nc1cccc(C(=O)N2CCCC(C)C2)c1 | 820852 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][=C][Ring1][#C] | c15cccc6c1.N14CCCC(C)C1.CCCC3=O.C46=O.N35 |
CC(OC(=O)Cc1ccccc1)C(=O)NC1(C#N)CCCCC1 | 352196 | [C][C][Branch1][#C][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][#N][C][C][C][C][C][Ring1][Branch2] | C15(C#N)CCCCC1.c16ccccc1.CC4C3=O.C2(=O)C6.O24.N35 |
CCc1cccc2c1N(C(=O)C1CCOCC1)CCC2 | 1204031 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][=N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][=C] | c15cccc2c1N3CCC2.C14CCOCC1.C34=O.CC5 |
O=C(NCCOc1ccccc1)c1ccc(Cn2cccn2)cc1 | 1780671 | [O][=C][Branch1][=N][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][Ring1][N] | c17ccc9cc1.c15ccccc1.n18cccn1.O=C37.C6C4.N36.O45.C89 |
COc1ccc(OC)c(CN(C)C(=O)c2cc(C(N)=O)cs2)c1 | 1541835 | [C][O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][S][Ring1][Branch2][=C][Ring2][Ring1][Branch1] | c14ccc5c9c1.c17cc8cs1.N36C.C37=O.C8(N)=O.CO4.O5C.C69 |
Cc1cc(NC(=O)NCc2ccc(OC(F)(F)F)cc2)n(C)n1 | 584271 | [C][C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][O][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][O][N][Branch1][C][C][N][=Ring2][Ring1][=Branch1] | Cc1cc7n(C)n1.c18ccc5cc1.O5C(F)(F)F.C34=O.N37.N46.C68 |
CC(C)OC(=O)C(C)CNC(=O)c1cccc(-c2ccoc2)c1 | 1910777 | [C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c17cccc8c1.C3(=O)C(C)C6.c18ccoc1.CC5C.C47=O.O35.N46 |
Cc1sc(=O)n(CC(=O)NC2CCCCC2C(C)(C)C)c1C | 755348 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][C][Branch1][C][C][Branch1][C][C][C][C][=Ring2][Ring1][Ring2][C] | Cc1sc(=O)n5c1C.C14CCCCC16.C5C3=O.C6(C)(C)C.N34 |
COc1cccc(C(=O)NC2CCc3ccc(F)cc32)c1F | 1385690 | [C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2][=C][Ring2][Ring1][Ring1][F] | N4C1CCc2ccc(F)cc21.c15cccc6c1F.C46=O.CO5 |
COC(=O)CCS(=O)(=O)Nc1ccc(F)c(N)c1 | 572178 | [C][O][C][=Branch1][C][=O][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][C][N][=C][Ring1][Branch2] | C2(=O)CCS3(=O)=O.c14ccc(F)c(N)c1.CO2.N34 |
CC(C)n1nccc1NC(=O)CCNS(=O)(=O)c1cccs1 | 1204428 | [C][C][Branch1][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | S4(=O)(=O)c1cccs1.n16nccc15.C2(=O)CC3.CC6C.N25.N34 |
Cc1c(CCC(=O)Nn2cnnc2)c(=O)oc2cc(O)ccc12 | 192905 | [C][C][=C][Branch1][#C][C][C][C][=Branch1][C][=O][N][N][C][=N][N][=C][Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring2][Ring1][=Branch1][Ring1][#Branch1] | Cc1c3c(=O)oc2cc(O)ccc12.C3CC(=O)Nn1cnnc1 |
Nc1ccccc1S(=O)(=O)NC1(CO)CCCC1 | 735627 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][C][C][C][Ring1][#Branch1] | Nc1ccccc1S3(=O)=O.C124CCCC1.N23.C4O |
CC(=O)NCC(=O)N1CCCCC1CCc1ccccc1 | 1362727 | [C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | N13CCCCC15.c16ccccc1.C4C3=O.CC2=O.C5C6.N24 |
CCCC1CN(C(=O)c2cc(C(C)C)nn2CC)CCO1 | 1908152 | [C][C][C][C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][N][Ring1][Branch2][C][C][C][C][O][Ring2][Ring1][C] | C16CN3CCO1.c14cc7nn15.CCC6.C34=O.C7(C)C.C5C |
Nc1nc(N2CCOCC2)ncc1C(=O)NC1CC1 | 1710338 | [N][C][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Nc1nc4ncc16.N14CCOCC1.C36=O.C15CC1.N35 |
Cc1noc(C2CN(Cc3ccc(Cl)cc3)C2)n1 | 696939 | [C][C][=N][O][C][Branch2][Ring1][Branch1][C][C][N][Branch1][=N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][N][=N][Ring1][P] | c15ccc(Cl)cc1.Cc1noc6n1.C16CN4C1.C45 |
CCCn1c(NC(=O)c2nn(CC)cc2Cl)nc2ccccc21 | 399339 | [C][C][C][N][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][Ring1][C][C][C][=C][Ring1][#Branch1][Cl][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | n16c4nc2ccccc21.c15nn7cc1Cl.CCC6.C35=O.N34.C7C |
COCCN(CC(=O)N(C)C)C(=O)c1cccc2[nH]ccc12 | 1230774 | [C][O][C][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][NH1][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c18cccc2[nH]ccc12.C7C3=O.C5C6.N467.N3(C)C.C48=O.CO5 |
Cc1nc(C(F)(F)F)ccc1C(=O)Nc1nc(CC(N)=O)cs1 | 374198 | [C][C][=N][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][N][=O][=C][S][Ring1][=Branch2] | Cc1nc5ccc14.c13nc6cs1.C5(F)(F)F.C6C(N)=O.C24=O.N23 |
Cc1cc(C(=O)N2CCC(C(N)=O)C2)c(C)n1Cc1ccccc1 | 549866 | [C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][Ring1][Branch2][=C][Branch1][C][C][N][Ring1][S][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | Cc1cc5c(C)n16.N13CCC4C1.c17ccccc1.C35=O.C4(N)=O.C67 |
CC(=O)Nc1ccc(C(=O)N(Cc2ccccc2)CC(C)CO)cc1 | 1668639 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Branch1][C][C][C][O][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.c19ccccc1.C6C(C)CO.CC3=O.C48=O.N456.N37.C59 |
CCCCS(=O)(=O)N1CCCC(C(=O)Nc2ccccc2)C1 | 139768 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C] | CCCCS4(=O)=O.N14CCCC6C1.c15ccccc1.C36=O.N35 |
CC1(C)Oc2cc(O)ccc2N(CCN2CCOCC2)C1=O | 473238 | [C][C][Branch1][C][C][O][C][=C][C][Branch1][C][O][=C][C][=C][Ring1][#Branch1][N][Branch1][O][C][C][N][C][C][O][C][C][Ring1][=Branch1][C][Ring2][Ring1][Ring2][=O] | CC1(C)Oc2cc(O)ccc2N(CC3)C1=O.N13CCOCC1 |
CN(C)C(=O)c1cccnc1Oc1cccc(Br)c1 | 826750 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cccnc13.c14cccc(Br)c1.CN2C.C25=O.O34 |
CCOc1c(F)cccc1C(=O)N(C)CCn1cccn1 | 1881899 | [C][C][O][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][=C][C][=N][Ring1][Branch1] | c14c6cccc1F.n17cccn1.C26=O.N25C.C5C7.CC3.O34 |
COc1ccccc1C(NCc1cccs1)c1noc(C)n1 | 1700804 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#Branch2][N][C][C][=C][C][=C][S][Ring1][Branch1][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c12ccccc17.c15noc(C)n1.c16cccs1.C357.CO2.N34.C46 |
CCOc1ccccc1NC(=O)COc1ccc(F)cc1C(C)=O | 1009757 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=O] | c16ccc(F)cc18.c15ccccc17.C2(=O)C4.C8(C)=O.CC3.O35.N27.O46 |
O=C(CC1CCCCC1)N1CCn2c(nnc2C(F)(F)F)C1 | 1174984 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][N][C][=Branch1][=C][=N][N][=C][Ring1][Branch1][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][=N] | N13CCn2c4nnc2C1.C15CCCCC1.O=C3C5.C4(F)(F)F |
CC1CN(C(=O)c2cc(C(C)(C)C)nn2C)C(C)CO1 | 1931526 | [C][C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][N][Ring1][=Branch2][C][C][Branch1][C][C][C][O][Ring2][Ring1][Ring1] | CC1CN3C(C)CO1.c14cc5nn1C.C5(C)(C)C.C34=O |
Cc1cc(F)ccc1CN(CC(=O)N(C)C)CC(F)(F)F | 1411331 | [C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][N][Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Branch1][C][F][Branch1][C][F][F] | Cc1cc(F)ccc16.C5C(F)(F)F.C4C2=O.N345.N2(C)C.C36 |
Cc1c(C(=O)N2CCOCC2)sc2nc(C)n(C)c(=O)c12 | 421081 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][S][C][N][=C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Ring2][Ring1][Ring2][=Ring1][=Branch2] | Cc1c4sc2nc(C)n(C)c(=O)c12.N13CCOCC1.C34=O |
CC(C)(C)C(=O)NCC(=O)OCC1CC=CCC1 | 1053411 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][C][C][C][=C][C][C][Ring1][=Branch1] | CC(C)(C)C3=O.C16CC=CCC1.C5C2=O.N35.O24.C46 |
O=C(Nc1cccc(C(F)(F)F)c1)c1ccc(-n2ccnc2)nn1 | 1081606 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=N][Ring1][O] | c14cccc6c1.c15ccc7nn1.n17ccnc1.C6(F)(F)F.O=C35.N34 |
Cc1nc(CNC(=O)c2ccccc2F)c(C)s1 | 1906067 | [C][C][=N][C][Branch1][S][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][C][C][S][Ring1][P] | Cc1nc6c(C)s1.c15ccccc1F.C35=O.C46.N34 |
COc1ccc(C(=O)COC(=O)c2c(C)oc(C)c2C)cc1F | 1780008 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][O][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring2][F] | c15ccc6cc1F.c17c(C)oc(C)c1C.C6(=O)C4.C37=O.CO5.O34 |
CN(C)c1c(Cl)cccc1NC(=O)c1ccc(-n2ccnc2)nc1 | 1001963 | [C][N][Branch1][C][C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][N][=C][Ring1][Branch1][N][=C][Ring1][O] | c14c5cccc1Cl.c16ccc7nc1.n17ccnc1.CN4C.C36=O.N35 |
Cc1cccc(C)c1CN(CCC#N)C1CCOCC1 | 999057 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][N][Branch1][Branch1][C][C][C][#N][C][C][C][O][C][C][Ring1][=Branch1] | Cc1cccc(C)c15.C14CCOCC1.C3CC#N.N234.C25 |
CC(C)Oc1nccc(OC(C)(C)C)c1OC1CC1 | 1475300 | [C][C][Branch1][C][C][O][C][=N][C][=C][C][Branch1][#Branch2][O][C][Branch1][C][C][Branch1][C][C][C][=C][Ring1][O][O][C][C][C][Ring1][Ring1] | c14nccc6c17.C3(C)(C)C.CC2C.C15CC1.O24.O36.O57 |
COCC(C)NC(=O)Nc1cccc(-c2nc(C)c(C)o2)c1 | 1002218 | [C][O][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][=C][Ring1][=N] | c17cccc8c1.c18nc(C)c(C)o1.C5C6C.C34=O.CO5.N36.N47 |
CS(=O)(=O)N1CC2OCC(C(=O)NCc3ccccn3)C2C1 | 1929346 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][#C][C][Ring2][Ring1][C] | N16CC2OCC7C2C1.c18ccccn1.CS6(=O)=O.C47=O.N45.C58 |
CCC(C(=O)OC)N1CCCOc2ccc(N)cc21 | 1136619 | [C][C][C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][N][C][C][C][O][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][Ring1][N] | N14CCCOc2ccc(N)cc21.CCC4C3=O.O3C |
Cc1c(C(=O)N(C)C)cnn1-c1ccccc1Cl | 901857 | [C][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=N][N][Ring1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | Cc1c3cnn14.c14ccccc1Cl.C23=O.N2(C)C |
CCC(=O)NCc1ccccc1CS(=O)(=O)N1CCOCC1 | 178791 | [C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c15ccccc16.N14CCOCC1.C6S4(=O)=O.CCC2=O.N23.C35 |
CN(C)S(=O)(=O)c1ccccc1CNCc1ccccn1 | 412013 | [C][N][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | S4(=O)(=O)c1ccccc16.c15ccccn1.CN4C.C26.N23.C35 |
CCOC(=O)CCC(C)NC(=O)C1CCOCC1 | 1353531 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][O][C][C][Ring1][=Branch1] | C2(=O)CCC5C.C16CCOCC1.C36=O.CC4.O24.N35 |
CC(=O)Nc1ccc(F)c(C(=O)OCc2nc(C)c(C)s2)c1 | 1719304 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][O][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][Ring2][Ring1][C] | c16ccc(F)c7c1.c18nc(C)c(C)s1.CC4=O.C37=O.N46.O35.C58 |
Cc1ccsc1C(=O)N1CCC(=O)N(CC(C)C)CC1 | 224667 | [C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][C][Ring1][N] | N12CCC(=O)N4CC1.Cc1ccsc13.C4C(C)C.C23=O |
Cn1c(=O)ccn(CC(=O)Oc2ccc(Cl)c3ccccc23)c1=O | 436458 | [C][N][C][=Branch1][C][=O][C][=C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][Ring2][Ring1][=Branch1][=O] | c15ccc(Cl)c2ccccc12.Cn1c(=O)ccn6c1=O.C6C4=O.O45 |
COc1ccc(C(O)Cn2nc(C)cc2C)cc1OC | 555117 | [C][O][C][=C][C][=C][Branch1][P][C][Branch1][C][O][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S][O][C] | c13ccc6cc14.n15nc(C)cc1C.C6(O)C5.CO3.O4C |
COC(=O)C(C)NC(=O)Nc1ccc(Cl)c(Cl)c1 | 113305 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.C2(=O)C5C.C34=O.CO2.N35.N46 |
CCC(C)NC(=O)C(C)S(=O)(=O)c1ccccc1OC | 688419 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C] | C2(=O)C(C)S(=O)(=O)c1ccccc13.CCC4C.N24.O3C |
COc1cc(O)c2c(c1)C(c1ccncc1C)NCC2 | 1268883 | [C][O][C][=C][C][Branch1][C][O][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][Branch1][#Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][C][N][C][C][Ring1][=C] | c13cc(O)c2c(c1)C(c1ccncc1C)NCC2.CO3 |
CCOC(=O)NC(C(=O)NCC1CCOC1)C(C)C | 553475 | [C][C][O][C][=Branch1][C][=O][N][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][Branch1][C][C][C] | C6(C4=O)C(C)C.C18CCOC1.C23=O.CC5.O25.N36.N47.C78 |
CN(Cc1ccccn1)C(=O)c1cc(-c2ccn(C)n2)n2ccccc12 | 1519754 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][C][C][=C][Branch1][O][C][C][=C][N][Branch1][C][C][N][=Ring1][=Branch1][N][C][=C][C][=C][C][=Ring1][#C][Ring1][=Branch1] | c15cc7n2ccccc12.c16ccccn1.c17ccn(C)n1.CN34.C35=O.C46 |
COc1ccccc1C(C#N)NC(=O)c1cc(F)ccc1F | 923858 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | c15cc(F)ccc1F.c13ccccc16.C46C#N.C25=O.CO3.N24 |
CC1CN(Cc2cnc3ncccn23)CC(c2ccc(F)cc2)O1 | 1745354 | [C][C][C][N][Branch1][#C][C][C][=C][N][=C][N][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1][C][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][Ring2][Ring1][#Branch1] | c15cnc2ncccn12.CC1CN4CC6O1.c16ccc(F)cc1.C45 |
O=C1NCCN(C(=O)Cn2ccccc2=O)C1c1ccc(F)cc1 | 977657 | [O][=C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Ring1][=Branch1][=O][C][Ring1][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | O=C1NCCN3C15.n14ccccc1=O.c15ccc(F)cc1.C3(=O)C4 |
CC(Oc1ccccc1)C(=O)N1CCCS1(=O)=O | 657220 | [C][C][Branch1][#Branch2][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][S][Ring1][Branch1][=Branch1][C][=O][=O] | N12CCCS1(=O)=O.c14ccccc1.CC3C2=O.O34 |
CCn1c(Oc2cccc(OC)c2)nc2c1c(=O)n(C)c(=O)n2C | 1775714 | [C][C][N][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][=N][C][=C][Ring1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | n16c3nc2c1c(=O)n(C)c(=O)n2C.c14cccc5c1.CC6.O34.O5C |
Cc1c(C(=O)Nc2nncs2)c(=O)[nH]c2ccccc12 | 1704218 | [C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][C][=Branch1][C][=O][NH1][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | Cc1c5c(=O)[nH]c2ccccc12.c14nncs1.C35=O.N34 |
COC(=O)c1ccn2nc(-c3ccccc3OC)nc2c1 | 1255067 | [C][O][C][=Branch1][C][=O][C][C][=C][N][N][=C][Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][N][=C][Ring1][=N][C][=Ring1][P] | c16ccn2nc7nc2c1.c17ccccc15.C46=O.CO4.O5C |
CCOc1ccccc1NC(=O)CCC(=O)c1cccc(N)c1 | 714884 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c14ccccc15.C2(=O)CCC6=O.c16cccc(N)c1.CC3.O34.N25 |
O=C1NCCN(Cc2cnc(C3CCC3)s2)C1c1ccccc1 | 1435073 | [O][=C][N][C][C][N][Branch1][P][C][C][=C][N][=C][Branch1][#Branch1][C][C][C][C][Ring1][Ring2][S][Ring1][=Branch2][C][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1NCCN4C16.c15cnc7s1.c16ccccc1.C17CCC1.C45 |
COc1ccccc1-c1cc(-c2cccs2)[nH]c(=O)c1C#N | 259714 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][NH1][C][=Branch1][C][=O][C][=Ring1][N][C][#N] | c15cc4[nH]c(=O)c1C#N.c13ccccc15.c14cccs1.CO3 |
CC(C)Oc1ncc(C(=O)N(Cc2ccncc2)C2CC2)cc1Cl | 1674526 | [C][C][Branch1][C][C][O][C][=N][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1][Cl] | c15ncc8cc1Cl.c19ccncc1.CC4C.C38=O.N367.C17CC1.O45.C69 |
COc1ccccc1C(NC(=O)Nc1ccccn1)c1ccccn1 | 1342465 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccccc18.c16ccccn1.c17ccccn1.C578.C23=O.CO4.N25.N36 |
Cc1nc(NCCNC(=O)c2ccc(F)cc2)cc(N(C)C)n1 | 911906 | [C][C][=N][C][Branch2][Ring1][Ring2][N][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring2][Ring1][=Branch1] | Cc1nc6cc7n1.c18ccc(F)cc1.C4C5.C38=O.N7(C)C.N46.N35 |
CCOc1cccc(-c2noc(-c3cccnc3)n2)c1 | 525934 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring1][P] | c15cccc6c1.c16noc7n1.c17cccnc1.CC4.O45 |
COCCCC1CCCN(C(=O)c2c(C)cccc2OC)C1 | 1403009 | [C][O][C][C][C][C][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][P] | c16c5cccc1C.C17CCCN3C1.C4CC7.C36=O.CO4.O5C |
O=C(NCc1cccnc1)c1ccccc1C(=O)c1cccs1 | 384915 | [O][=C][Branch1][O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1] | c15ccccc16.c17cccnc1.c14cccs1.O=C25.C46=O.N23.C37 |
COc1ccc2nc(C)c(C(=O)N=c3sccn3C)cc2c1 | 407081 | [C][O][C][=C][C][=C][N][=C][Branch1][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][=C][S][C][=C][N][Ring1][Branch1][C][=C][C][Ring1][S][=C][Ring2][Ring1][Ring2] | c14ccc2nc(C)c5cc2c1.C5(=O)N=c1sccn1C.CO4 |
CS(=O)(=O)c1ccc(C(N)CN2CCOCC2)cc1 | 1708952 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][Branch1][C][N][C][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring1][#C] | CS(=O)(=O)c1ccc4cc1.N13CCOCC1.C4(N)C3 |
CC1(C)CN(CC(=O)NCC2Cc3ccccc3O2)CCO1 | 1135469 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][O][Ring2][Ring1][Branch1] | C17Cc2ccccc2O1.CC1(C)CN5CCO1.C5C4=O.N46.C67 |
Cc1ccc(C#N)c(N2CCC3(CCC(=O)N(CC(N)=O)C3)CC2)n1 | 1415746 | [C][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch2][Ring1][=C][N][C][C][C][Branch2][Ring1][Ring1][C][C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][C][Ring1][O][C][C][Ring1][S][=N][Ring2][Ring1][Branch2] | N14CCC2(CCC(=O)N5C2)CC1.Cc1ccc(C#N)c4n1.C5C(N)=O |
Oc1cccc(Oc2c(F)c(F)nc(N3CCOCC3)c2F)c1 | 35902 | [O][C][=C][C][=C][C][Branch2][Ring1][O][O][C][=C][Branch1][C][F][C][Branch1][C][F][=N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][=C][F][=C][Ring2][Ring1][=Branch1] | c15c(F)c6nc(F)c1F.Oc1cccc4c1.N16CCOCC1.O45 |
CCCOc1ccccc1NC(=O)C1Cc2ccccc2C(=O)O1 | 441105 | [C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][O][Ring1][O] | C17Cc2ccccc2C(=O)O1.c15ccccc16.CCC4.C37=O.O45.N36 |
O=C(OCC1CC=CCC1)c1ccc(=O)n(-c2ccc(F)cc2)n1 | 1056694 | [O][=C][Branch1][O][O][C][C][C][C][=C][C][C][Ring1][=Branch1][C][C][=C][C][=Branch1][C][=O][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][=C] | c15ccc(=O)n7n1.c17ccc(F)cc1.C16CC=CCC1.O=C35.O34.C46 |
COc1cccc2c1OCC(NCc1cc(C#N)n(C)c1C)C2 | 1712911 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][Branch2][Ring1][C][N][C][C][C][=C][Branch1][Ring1][C][#N][N][Branch1][C][C][C][=Ring1][Branch2][C][C][Ring1][P] | c13cccc2c1OCC5C2.c16cc(C#N)n(C)c1C.CO3.N45.C46 |
Cc1csc(=O)n1CC(=O)Nc1nc(-c2ccccc2)n[nH]1 | 236406 | [C][C][=C][S][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][NH1][Ring1][O] | Cc1csc(=O)n15.c14nc6n[nH]1.c16ccccc1.C5C3=O.N34 |
O=c1[nH]nc(CN2CCCC2Cc2ccccc2Cl)[nH]1 | 1434375 | [O][=C][NH1][N][=C][Branch2][Ring1][Ring1][C][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][NH1][Ring2][Ring1][Ring1] | c16ccccc1Cl.O=c1[nH]nc5[nH]1.N13CCCC14.C35.C46 |
C=CCC1(CO)CCN(C(=O)OC(C)(C)C)CC1 | 901417 | [C][=C][C][C][Branch1][Ring1][C][O][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][#C] | C156CCN3CC1.C4(C)(C)C.C=CC5.C23=O.C6O.O24 |
CSc1nnc(SCC(=O)N(C)C2CCC(C)CC2)s1 | 651354 | [C][S][C][=N][N][=C][Branch2][Ring1][=Branch1][S][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][S][Ring2][Ring1][C] | C15CCC(C)CC1.c16nnc7s1.C4C3=O.N35C.CS6.S47 |
CN(C)c1ccc(C(=O)NCc2ccccc2)cc1F | 689287 | [C][N][Branch1][C][C][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][S][F] | c15ccc6cc1F.c17ccccc1.CN5C.C36=O.N34.C47 |
Cc1cc(C(=O)N2CCCCCC2)c2cc(F)ccc2n1 | 175949 | [C][C][=C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][C][=C][Branch1][C][F][C][=C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | Cc1cc4c2cc(F)ccc2n1.N13CCCCCC1.C34=O |
CCN(CC)S(=O)(=O)Cc1ccccc1Cl | 100287 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.S4(=O)(=O)C5.N234.CC2.C3C |
CC(=O)c1ccc(NC(=O)NCc2csc(N(C)C)n2)cc1C | 1329925 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][=C][S][C][Branch1][=Branch1][N][Branch1][C][C][C][=N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring1][C] | c18ccc7cc1C.c19csc6n1.CC8=O.C34=O.N6(C)C.N37.N45.C59 |
CC(C)(C)C(=O)OCC1COc2ccccc2O1 | 1701956 | [C][C][Branch1][C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15COc2ccccc2O1.CC(C)(C)C3=O.O34.C45 |
O=C(c1cnc(N2CCCC2)nc1)N1CCC(F)(F)CC1 | 1572728 | [O][=C][Branch2][Ring1][C][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][N][C][C][C][Branch1][C][F][Branch1][C][F][C][C][Ring1][Branch2] | N13CCC(F)(F)CC1.c15cnc4nc1.N14CCCC1.O=C35 |
Cc1cc(CCNC(=O)c2ccccc2C(F)(F)F)on1 | 1145782 | [C][C][C][=C][Branch2][Ring1][Branch2][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][O][N][=Ring2][Ring1][Ring2] | c15ccccc17.Cc1cc6on1.C7(F)(F)F.C6C4.C35=O.N34 |
Cc1ncc(CNC(=O)CCNC(=O)C(C)(C)C)s1 | 1571677 | [C][C][=N][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Ring2][Ring1][C] | Cc1ncc6s1.C3(=O)C(C)(C)C.C2(=O)CC5.C46.N24.N35 |
COc1cc(CNC(=O)Nc2cc(C)cc(C)c2)ccc1OCCO | 629824 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][=C][C][=C][Ring2][Ring1][Ring1][O][C][C][O] | c16cc%10ccc17.c19cc(C)cc(C)c1.C34=O.C5CO.CO6.C8%10.N38.N49.O57 |
N#Cc1c(SCC(N)=O)nnc(-c2ccccc2)c1-c1ccccc1 | 42758 | [N][#C][C][=C][Branch1][Branch2][S][C][C][Branch1][C][N][=O][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring1][P][C][=C][C][=C][C][=C][Ring1][=Branch1] | N#Cc1c4nnc5c16.c15ccccc1.c16ccccc1.C3C(N)=O.S34 |
CCC(Oc1ccccc1C(C)=O)C(=O)OC(C)C | 976238 | [C][C][C][Branch1][#C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=O][C][=Branch1][C][=O][O][C][Branch1][C][C][C] | c15ccccc16.CCC3C2=O.C6(C)=O.C4(C)C.O35.O24 |
CC(C)(CNC(=O)Cn1ncc(=O)c2ccccc21)c1cccs1 | 1073480 | [C][C][Branch1][C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][N][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][C][=C][S][Ring1][Branch1] | n15ncc(=O)c2ccccc21.CC6(C)C4.c16cccs1.C3(=O)C5.N34 |
O=C(c1cccnc1)N1CCN2CC(Oc3cccnc3)CC2C1 | 1493476 | [O][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][N][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][N][C][Ring1][S] | N14CCN2CC5CC2C1.c17cccnc1.c16cccnc1.O=C47.O56 |
C=CCN1C(=O)c2ccccc2NC1(C)CC(C)C | 898513 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][Ring1][O][Branch1][C][C][C][C][Branch1][C][C][C] | N13C(=O)c2ccccc2NC14C.C4C(C)C.C=CC3 |
COc1ccc(CNC(=O)Cc2coc3cc(C)ccc23)cc1 | 79199 | [C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][N][C][=Branch1][C][=O][C][C][=C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][C][=C][Ring2][Ring1][Branch1] | c18coc2cc(C)ccc12.c15ccc7cc1.C4(=O)C8.CO5.C67.N46 |
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