SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCC(CC)C(=O)NCC(O)c1cc(F)ccc1OC | 709012 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][C] | c15cc(F)ccc13.CCC(CC)C2=O.C4C5O.N24.O3C |
CCS(=O)(=O)Nc1cc(C(C)(C)C)ccc1OC | 137328 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=C][C][=C][Ring1][#Branch2][O][C] | c14cc5ccc12.CCS3(=O)=O.C5(C)(C)C.N34.O2C |
CCCn1nnnc1CNc1ccccc1Cl | 1200786 | [C][C][C][N][N][=N][N][=C][Ring1][Branch1][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c13ccccc1Cl.n14nnnc15.CCC4.C25.N23 |
CS(=O)(=O)N(CC(=O)Nc1c(F)cccc1F)C1CCCCC1 | 36361 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][C][C][C][C][Ring1][=Branch1] | c15c(F)cccc1F.C16CCCCC1.CS4(=O)=O.C3C2=O.N346.N25 |
CN(CC1CCCN1C(=O)OC(C)(C)C)c1nc2ccccc2o1 | 1921801 | [C][N][Branch2][Ring1][=Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17nc2ccccc2o1.C18CCCN14.C5(C)(C)C.CN67.C34=O.C68.O35 |
COC(=O)c1ccccc1CN(C)Cc1nccs1 | 1445530 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][Branch1][C][C][C][C][=N][C][=C][S][Ring1][Branch1] | c15ccccc17.c16nccs1.C25=O.N34C.CO2.C37.C46 |
O=C(COc1ccc2c(c1)CCCC2)Nc1ccc(O)cc1 | 557488 | [O][=C][Branch2][Ring1][Ring1][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c15ccc2c(c1)CCCC2.c16ccc(O)cc1.O=C3C4.O45.N36 |
CS(=O)(=O)NC1CCN(C(=O)NCCOc2ccccc2)CC1 | 883957 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][Branch1][P][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring2][Ring1][C] | C19CCN3CC1.c16ccccc1.CS8(=O)=O.C34=O.C7C5.N89.N47.O56 |
Cc1ccc(C(=O)NCCNC(=O)N2CCOCC2)cc1F | 392339 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring2][F] | Cc1ccc8cc1F.N15CCOCC1.C38=O.C6C7.C45=O.N36.N47 |
Cc1nc(C)n(C2CCCN(C(=O)c3ccc(=O)n(C)c3)C2)n1 | 1010825 | [C][C][N][=C][Branch1][C][C][N][Branch2][Ring1][=C][C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Ring1][Branch2][C][Ring1][S][N][=Ring2][Ring1][=Branch1] | c15ccc(=O)n(C)c1.Cc1nc(C)n6n1.C16CCCN4C1.C45=O |
C#CC(OC(=O)c1cccc2c1OC(C)C(=O)N2)C1CC1 | 1332432 | [C][#C][C][Branch2][Ring1][#Branch2][O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][Ring1][Ring1] | c15cccc2c1OC(C)C(=O)N2.C#CC46.C35=O.C16CC1.O34 |
CC(C)(C)OC(=O)N1CCC2(CCC(CO)C2)C1 | 1449650 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][C][Branch1][Ring1][C][O][C][Ring1][#Branch1][C][Ring1][O] | N14CCC2(CCC6C2)C1.CC5(C)C.C34=O.O35.C6O |
CC(C(=O)N(C)CC(=O)Nc1cc(F)cc(F)c1)c1ccsc1 | 1181841 | [C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][=C][S][C][=Ring1][Branch1] | c15cc(F)cc(F)c1.CC6C2=O.c16ccsc1.C4C3=O.N24C.N35 |
O=C(NC1CCc2ccccc21)c1ccc(OCC(F)(F)F)nc1 | 198896 | [O][=C][Branch1][#C][N][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][C][=C][Branch1][O][O][C][C][Branch1][C][F][Branch1][C][F][F][N][=C][Ring1][N] | N3C1CCc2ccccc21.c16ccc5nc1.C4C(F)(F)F.O=C36.O45 |
O=C(c1scc2c1OCCO2)N1CCN(c2ccc(O)cc2)CC1 | 47035 | [O][=C][Branch1][=C][C][S][C][=C][C][=Ring1][Branch1][O][C][C][O][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][C][C][Ring1][=N] | c15scc2c1OCCO2.N13CCN4CC1.c14ccc(O)cc1.O=C35 |
CC(Oc1ccc2ccccc2c1)C(=O)N1CCN(C)CC1 | 257701 | [C][C][Branch1][S][O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][N][Branch1][C][C][C][C][Ring1][#Branch1] | c15ccc2ccccc2c1.N13CCN(C)CC1.CC4C3=O.O45 |
COCCOC(=O)C(C)Sc1ccc(N)nc1 | 560219 | [C][O][C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=C][C][=C][Branch1][C][N][N][=C][Ring1][#Branch1] | c16ccc(N)nc1.C2(=O)C5C.C3C4.CO3.O24.S56 |
Cc1ccc(Cl)c(OC(=O)Cn2nnc(-c3ccccc3)n2)c1 | 1190913 | [C][C][=C][C][=C][Branch1][C][Cl][C][Branch2][Ring1][Branch2][O][C][=Branch1][C][=O][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=C][Ring2][Ring1][=Branch1] | Cc1ccc(Cl)c5c1.n16nnc7n1.c17ccccc1.C4(=O)C6.O45 |
Cc1cccc(C(=O)NCCC(=O)NCCc2ccco2)c1 | 367935 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring2][Ring1][Branch1] | Cc1cccc7c1.C5CC4=O.c18ccco1.C37=O.C6C8.N35.N46 |
Cc1ccc(CCC(=O)Nc2ccc(N)cc2C)cc1 | 329582 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][C][C][=C][Ring2][Ring1][Ring1] | c14ccc(N)cc1C.Cc1ccc5cc1.C5CC3=O.N34 |
CC1CC(N2CCCC(c3cc(C(N)=O)n[nH]3)C2)C(=O)O1 | 1275581 | [C][C][C][C][Branch2][Ring1][=Branch2][N][C][C][C][C][Branch1][#C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=N][NH1][Ring1][Branch2][C][Ring1][=C][C][=Branch1][C][=O][O][Ring2][Ring1][Ring2] | CC1CC4C(=O)O1.N14CCCC6C1.c16cc5n[nH]1.C5(N)=O |
CCOc1cc(C#N)ccc1OCC(=O)N(C)C1CCCCC1 | 125538 | [C][C][O][C][=C][C][Branch1][Ring1][C][#N][=C][C][=C][Ring1][Branch2][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][C][Ring1][=Branch1] | c15cc(C#N)ccc16.C17CCCCC1.C4C2=O.N27C.CC3.O35.O46 |
Cc1ccc(C)c(C(=O)Nc2cccc(-n3cnnn3)c2)c1 | 1614527 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Branch1] | Cc1ccc(C)c6c1.c15cccc7c1.n17cnnn1.C46=O.N45 |
Cc1ccc(-c2nnc(SCC(=O)Nc3cc(C)on3)n2C)cc1 | 26968 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=N][N][=C][Branch2][Ring1][C][S][C][C][=Branch1][C][=O][N][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][N][Ring1][S][C][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc8cc1.c18nnc7n1C.c16cc(C)on1.C5C4=O.S57.N46 |
CCC1CCCCN1S(=O)(=O)c1ccc(N2CCCC2=O)cc1 | 219903 | [C][C][C][C][C][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][N] | S3(=O)(=O)c1ccc5cc1.C14CCCCN13.N15CCCC1=O.CC4 |
COCCNC(C)C(=O)c1ccc2c(c1)CC(C)N2 | 973345 | [C][O][C][C][N][C][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch1][C][C][N][Ring1][#Branch1] | c16ccc2c(c1)CC(C)N2.C5(C)C6=O.C3C4.CO3.N45 |
CC(C)N(Cc1ccccc1)C(=O)Cn1ccc2ncccc2c1=O | 1174868 | [C][C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=N][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][=O] | n16ccc2ncccc2c1=O.c17ccccc1.C3(=O)C6.CC4C.N345.C57 |
O=S(=O)(CCC1CCCO1)N1CCCC1c1ccncc1 | 1363179 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][C][C][C][C][C][O][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | O=S2(=O)CC3.N12CCCC14.c14ccncc1.C13CCCO1 |
COc1cccc(NC(=O)COc2ccc(F)cc2C(C)=O)c1 | 1009753 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=O][=C][Ring2][Ring1][Branch1] | c16ccc(F)cc18.c15cccc7c1.C3(=O)C4.C8(C)=O.CO5.N37.O46 |
CCCCCNC(=O)CS(=O)(=O)c1ncccc1Cl | 672670 | [C][C][C][C][C][N][C][=Branch1][C][=O][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][C][=C][C][=C][Ring1][=Branch1][Cl] | C2(=O)CS(=O)(=O)c1ncccc1Cl.CCCCC3.N23 |
CCCn1cc(NCc2cnc(-c3cccnc3)s2)cn1 | 1914084 | [C][C][C][N][C][=C][Branch2][Ring1][Ring2][N][C][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][Ring1][O][C][=N][Ring2][Ring1][C] | n16cc5cn1.c17cnc8s1.c18cccnc1.CCC6.N45.C47 |
CC(C)c1c(C(=O)Nc2nccs2)cnn1-c1ccc(Cl)cc1 | 245426 | [C][C][Branch1][C][C][C][=C][Branch1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][C][=N][N][Ring1][=N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16c5cnn17.c17ccc(Cl)cc1.c14nccs1.CC6C.C35=O.N34 |
COc1ccccc1-c1noc(-c2ccc(N)cc2)n1 | 177719 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][O][C][Branch1][N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][=N][Ring1][N] | c13ccccc14.c15ccc(N)cc1.c14noc5n1.CO3 |
COc1ccccc1OCC(=O)NC1CCCNC1=O | 698736 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][C][C][C][N][C][Ring1][=Branch1][=O] | c14ccccc15.C16CCCNC1=O.C3C2=O.CO4.O35.N26 |
COc1cc(C(=O)NC(C)c2ccc(C#N)cc2)cc(OC)c1C | 449379 | [C][O][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1][C] | c14cc7cc5c1C.c18ccc(C#N)cc1.C37=O.C68C.CO4.N36.O5C |
Cc1nc2c(cnn2C(C)C)c(C)c1CCC(=O)NC1CC1 | 349139 | [C][C][=N][C][=C][Branch1][O][C][=N][N][Ring1][Branch1][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring1][=N][C][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | Cc1nc2c(cnn25)c(C)c16.C6CC3=O.C5(C)C.C14CC1.N34 |
Cn1cc(C2(C)CN(c3ncccn3)CCO2)cn1 | 1460345 | [C][N][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][O][Ring1][=N][C][=N][Ring2][Ring1][C] | C15(C)CN4CCO1.Cn1cc5cn1.c14ncccn1 |
O=C(NCc1cccc(F)c1)c1c[nH]c2cccc(F)c12 | 1381763 | [O][=C][Branch1][=C][N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][NH1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch2][Ring1][#Branch1] | c15c[nH]c2cccc(F)c12.c16cccc(F)c1.O=C35.N34.C46 |
Cn1cnc(CNC(=O)c2cncn2-c2ccccc2)n1 | 1414435 | [C][N][C][=N][C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][=C][N][=C][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring2] | Cn1cnc6n1.c15cncn17.c17ccccc1.C35=O.C46.N34 |
CCN(Cc1ccc2c(c1)OCO2)C(=O)Nc1cccn(C)c1=O | 1114902 | [C][C][N][Branch1][P][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O] | c18ccc2c(c1)OCO2.c17cccn(C)c1=O.N356.C34=O.CC5.C68.N47 |
O=C(Cn1cnc2sccc2c1=O)NC1CCCC1 | 1779356 | [O][=C][Branch1][S][C][N][C][=N][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][=O][N][C][C][C][C][C][Ring1][Branch1] | n15cnc2sccc2c1=O.C14CCCC1.O=C3C5.N34 |
Cc1nn2c(CNS(=O)(=O)c3ccccc3F)c(C)nc2s1 | 871047 | [C][C][=N][N][C][Branch2][Ring1][Ring1][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][Branch1][C][C][N][=C][Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1nn2c6c(C)nc2s1.S5(=O)(=O)c1ccccc1F.C46.N45 |
CCCc1cc(C(=O)N(C)CCN2CCCCC2=O)no1 | 1712642 | [C][C][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][C][N][C][C][C][C][C][Ring1][=Branch1][=O][=N][O][Ring2][Ring1][C] | N16CCCCC1=O.c17cc5no1.CCC7.C35=O.N34C.C4C6 |
CCc1nc(-c2ccc3c(c2)NCC(C)O3)c(C)s1 | 472251 | [C][C][C][=N][C][Branch2][Ring1][Ring2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][C][Branch1][C][C][O][Ring1][Branch2][=C][Branch1][C][C][S][Ring1][P] | c15ccc2c(c1)NCC(C)O2.c14nc5c(C)s1.CC4 |
Cc1nn(CC(=O)Nc2nc3ccccc3s2)c(C)c1Cl | 97122 | [C][C][=N][N][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][Branch1][C][C][=C][Ring2][Ring1][Ring1][Cl] | c15nc2ccccc2s1.Cc1nn6c(C)c1Cl.C6C4=O.N45 |
Cc1nc2cc(F)ccc2cc1C(=O)NCc1ccnc2ccccc12 | 1725615 | [C][C][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][=C][Ring1][O][C][=Branch1][C][=O][N][C][C][=C][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1] | Cc1nc2cc(F)ccc2cc15.c16ccnc2ccccc12.C35=O.N34.C46 |
CC(C)c1cc(N2CCN(C(=O)c3nc[nH]n3)CC2)n2nccc2n1 | 1007835 | [C][C][Branch1][C][C][C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][N][=C][NH1][N][=Ring1][Branch1][C][C][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][=Ring2][Ring1][=Branch1] | c17cc5n2nccc2n1.N15CCN4CC1.c16nc[nH]n1.CC7C.C46=O |
COc1ccccc1NC(=O)c1nn(C(C)C)c(=O)c2ccccc12 | 1769051 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=C][Ring1][=Branch1] | c16nn7c(=O)c2ccccc12.c14ccccc15.C36=O.C7(C)C.CO4.N35 |
CC1CCN(Cc2nnc(C(C)C)o2)c2cc(Cl)ccc2S1 | 1286664 | [C][C][C][C][N][Branch1][S][C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][Ring2][Ring1][Branch1] | CC1CCN3c2cc(Cl)ccc2S1.c14nnc5o1.C5(C)C.C34 |
Cc1nc(-c2nc[nH]n2)sc1C(=O)N(Cc1cccnc1)C1CC1 | 940951 | [C][C][N][=C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][S][C][=Ring1][#Branch2][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | Cc1nc8sc16.c17cccnc1.c18nc[nH]n1.C36=O.N345.C15CC1.C47 |
Cc1cc(C(=O)Nc2ccccc2N2CCOC2=O)ccc1F | 1191952 | [C][C][=C][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][O][C][Ring1][Branch1][=O][=C][C][=C][Ring2][Ring1][Branch1][F] | Cc1cc5ccc1F.c14ccccc16.N16CCOC1=O.C35=O.N34 |
Cc1ccc(S(C)(=O)=O)cc1C(=O)NC1(C(N)=O)CCCCC1 | 1163130 | [C][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][C][C][C][Ring1][=Branch2] | Cc1ccc(S(C)(=O)=O)cc15.C134CCCCC1.C25=O.C4(N)=O.N23 |
O=C(NC1CC1)c1cccnc1Oc1ccccc1 | 394829 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16cccnc13.c14ccccc1.O=C26.C15CC1.N25.O34 |
O=C(Cn1c(-c2cccnc2)noc1=O)NCC(=O)c1ccccc1 | 1124410 | [O][=C][Branch2][Ring1][Ring2][C][N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][C][Ring1][O][=O][N][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | n16c7noc1=O.c17cccnc1.c15ccccc1.O=C3C6.C4C5=O.N34 |
Cc1cc(C)c(NC(=O)CNc2ccccc2)c(C)c1 | 312996 | [C][C][=C][C][Branch1][C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c5c(C)c1.c16ccccc1.C3(=O)C4.N35.N46 |
Cc1cccc(NC(=O)CCCc2c[nH]c3ccccc23)c1C(N)=O | 1225339 | [C][C][=C][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][Ring2][Ring1][Branch1][C][Branch1][C][N][=O] | c17c[nH]c2ccccc12.Cc1cccc5c16.C4(=O)CCC7.C6(N)=O.N45 |
N#Cc1ccccc1NC(=O)CCCOCC1CCCO1 | 1619717 | [N][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][O][C][C][C][C][C][O][Ring1][Branch1] | N#Cc1ccccc15.C2(=O)CCC3.C16CCCO1.N25.O34.C46 |
CC(NC(=O)Cn1cnnn1)C(=O)Nc1cccc(N2CCCC2)c1 | 941132 | [C][C][Branch1][=C][N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=C][Ring1][O] | c16cccc7c1.CC5C4=O.n18cnnn1.N17CCCC1.C3(=O)C8.N35.N46 |
CCc1nc2n(n1)CCCC2NC(=O)CCCNC(=O)c1ccco1 | 1904514 | [C][C][C][N][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c17nc2n(n1)CCCC2N3.C3(=O)CCC5.c16ccco1.C46=O.CC7.N45 |
CCc1nn(C)c(NC(=O)N2CCOCC2)c1-c1ccc(F)cc1 | 1474262 | [C][C][C][=N][N][Branch1][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][=C][Ring1][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c16nn(C)c5c17.c17ccc(F)cc1.N14CCOCC1.C34=O.CC6.N35 |
Cc1ccc(CN(C)C(=O)COc2ccccc2F)o1 | 631660 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][C][N][Branch1][C][C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][O][Ring2][Ring1][Ring1] | c15ccccc1F.Cc1ccc7o1.C3(=O)C4.N36C.C67.O45 |
Cc1ccc(OCCN2C(=O)C(=O)c3ccccc32)cc1C | 512496 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][N][C][=Branch1][C][=O][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring2][C] | C4CN1C(=O)C(=O)c2ccccc21.Cc1ccc5cc1C.O45 |
Cc1csc(-c2cccc(NC(=O)NCC(=O)OC(C)C)c2)n1 | 1149101 | [C][C][=C][S][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][O][C][Branch1][C][C][C][=C][Ring1][P][=N][Ring2][Ring1][=Branch1] | c19cccc8c1.Cc1csc9n1.C7C3=O.C45=O.C6(C)C.N48.N57.O36 |
Cc1nc(CC(=O)NCc2cnc3c(C)cccn23)cs1 | 886497 | [C][C][=N][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][N][=C][C][Branch1][C][C][=C][C][=C][N][Ring1][#Branch2][Ring1][#Branch1][=C][S][Ring2][Ring1][Ring2] | c17cnc2c(C)cccn12.Cc1nc6cs1.C6C4=O.N45.C57 |
CCCC(C)NC(=O)C1CC(=O)N(c2cc(C)ccc2C)C1 | 1615435 | [C][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][C][Ring1][=C] | c16cc(C)ccc1C.C15CC(=O)N6C1.CCCC4C.C35=O.N34 |
Cc1ccc(C(O)CNC(=O)CCOc2ccccc2)cc1C | 715161 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc7cc1C.c15ccccc1.C3(=O)CC4.C7(O)C6.N36.O45 |
CCCCOc1ccc2c(c1)CCNC2c1cncnc1 | 1754376 | [C][C][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][C][Ring1][#Branch1][C][=C][N][=C][N][=C][Ring1][=Branch1] | c14ccc2c(c1)CCNC2c1cncnc1.CCCC3.O34 |
CC(CO)NC(=O)Cn1c(=O)n(C)c2ccccc21 | 1554695 | [C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n15c(=O)n(C)c2ccccc21.CC4CO.C3(=O)C5.N34 |
Cc1ccccc1NC(=O)c1cccc(NC(=O)c2ccco2)c1 | 42555 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][=C] | Cc1ccccc15.c18cccc6c1.c17ccco1.C38=O.C47=O.N35.N46 |
CCN(C)C(=O)c1cc2c(cc1Br)n(C)c(=O)n2C | 1179131 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][C][=C][Ring1][=Branch1][Br][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][#Branch2][C] | c15cc2c(cc1Br)n(C)c(=O)n2C.N34C.C35=O.CC4 |
CCN(C(=O)Cn1cnc2c(cnn2C)c1=O)C1CCCCC1 | 387181 | [C][C][N][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O][C][C][C][C][C][C][Ring1][=Branch1] | n16cnc2c(cnn2C)c1=O.C15CCCCC1.C3(=O)C6.N345.CC4 |
Cn1cc(N2CCCC(N3CCn4c(nn(C)c4=O)C3)C2=O)cn1 | 1395726 | [C][N][C][=C][Branch2][Ring1][S][N][C][C][C][C][Branch2][Ring1][Ring2][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O][C][Ring1][P][=O][C][=N][Ring2][Ring1][#Branch1] | N15CCn2c(nn(C)c2=O)C1.N16CCCC5C1=O.Cn1cc6cn1 |
CCOC(=O)c1cccc(NC(=O)c2c(CC)noc2C)c1 | 1788909 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][C][=N][O][C][=Ring1][#Branch1][C][=C][Ring1][P] | c17cccc6c1.c18c9noc1C.C37=O.C48=O.CC5.O35.N46.C9C |
O=C(Cn1ccc2ccc(Cl)cc21)OCC(=O)N1CCOCC1 | 741396 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | n16ccc2ccc(Cl)cc21.N14CCOCC1.O=C3C6.C5C4=O.O35 |
COc1ccc2c(C)c(CC(=O)Nc3cc(C)ccn3)c(=O)oc2c1 | 134950 | [C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][C][=Branch1][C][=O][O][C][Ring2][Ring1][Ring1][=C][Ring2][Ring1][#Branch1] | c15ccc2c(C)c7c(=O)oc2c1.c16cc(C)ccn1.C7C4=O.CO5.N46 |
Cc1nnc(SCC(=O)NC2CCCCC2)o1 | 126644 | [C][C][=N][N][=C][Branch1][S][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][S] | Cc1nnc6o1.C15CCCCC1.C4C3=O.S46.N35 |
CC(C)CC(=O)N1CCC(NC(=O)N(C)C(C)C)CC1 | 1291425 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][#C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][C][Ring1][=C] | N12CCC6CC1.CC(C)CC2=O.C34=O.N45C.C5(C)C.N36 |
CC1CCC2C(CCCN2C(=O)COCC2CCCO2)C1 | 1456276 | [C][C][C][C][C][C][Branch2][Ring1][Branch1][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][O][C][C][C][C][C][O][Ring1][Branch1][C][Ring2][Ring1][Ring2] | CC1CCC2C(CCCN23)C1.C16CCCO1.C3(=O)C4.O45.C56 |
CC(C)CNC(=O)c1cc(Br)ccc1F | 305700 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][F] | c14cc(Br)ccc1F.CC(C)C3.C24=O.N23 |
O=C(Cn1ccc2ccc(Cl)cc21)NCC(=O)NC1CC1 | 735085 | [O][=C][Branch2][Ring1][C][C][N][C][=C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][Ring1][#Branch2][N][C][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | n17ccc2ccc(Cl)cc21.O=C3C7.C5C4=O.C16CC1.N35.N46 |
COc1ccccc1CC1CCCN1C(=O)c1ccccn1 | 804511 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1] | c13ccccc16.C15CCCN12.c14ccccn1.C24=O.CO3.C56 |
C=CCNC(=O)c1ccc(N(C)Cc2csc(CC)n2)nc1 | 1922567 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][N][Branch1][C][C][C][C][=C][S][C][Branch1][Ring1][C][C][=N][Ring1][#Branch1][N][=C][Ring1][S] | c17ccc6nc1.c18csc9n1.C=CC4.C37=O.N56C.N34.C58.C9C |
CCC(CC)NC(=O)c1cc(S(C)(=O)=O)ccc1C | 204811 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][=C][C][=C][Ring1][#Branch2][C] | c14cc(S(C)(=O)=O)ccc1C.CCC3CC.C24=O.N23 |
CCOC(=O)C(NC(=O)Nc1ccc(F)cc1)(OC)C(F)(F)F | 54566 | [C][C][O][C][=Branch1][C][=O][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Branch1][Ring1][O][C][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C67C(F)(F)F.c18ccc(F)cc1.C34=O.CC5.O25.N37.N48.O6C |
Cc1ccc(C(=O)N2CCCC2Cc2ccccc2Cl)c(=O)[nH]1 | 1077999 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][NH1][Ring2][Ring1][=Branch1] | Cc1ccc4c(=O)[nH]1.c16ccccc1Cl.N13CCCC15.C34=O.C56 |
COc1ccc(C(NC(=O)c2ccc(NC(C)=O)cc2)C(C)C)cc1 | 367807 | [C][O][C][=C][C][=C][Branch2][Ring1][#C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][=C][Ring1][#Branch2][C][Branch1][C][C][C][C][=C][Ring2][Ring1][#Branch1] | c15ccc9cc1.c18ccc7cc1.C69C(C)C.C38=O.C4(C)=O.CO5.N36.N47 |
CCCC1CCC(NC(=O)C2CCC(=O)NC2)CC1 | 759518 | [C][C][C][C][C][C][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][Ring1][S] | C16CCC4CC1.C15CCC(=O)NC1.CCC6.C35=O.N34 |
O=C(NCCc1ccccn1)Nc1cc(Cl)cc2c1OCC2 | 1563831 | [O][=C][Branch1][N][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1][N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][C][Ring1][Branch1] | c16cc(Cl)cc2c1OCC2.c17ccccn1.O=C34.C5C7.N35.N46 |
CCc1cc(C(=O)Nc2ncccc2C)sc1C | 394096 | [C][C][C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Ring1][=Branch1][C][S][C][=Ring1][#C][C] | c16cc5sc1C.c14ncccc1C.C35=O.CC6.N34 |
CCOC(=O)c1nccn1CCCN1CCOCC1 | 1861160 | [C][C][O][C][=Branch1][C][=O][C][=N][C][=C][N][Ring1][Branch1][C][C][C][N][C][C][O][C][C][Ring1][=Branch1] | c15nccn16.N14CCOCC1.C6CC4.C25=O.CC3.O23 |
CC(Sc1ccccc1)C(=O)Nc1ccc2c(c1)OCC(=O)N2 | 1570847 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c15ccc2c(c1)OCC(=O)N2.c16ccccc1.CC4C3=O.S46.N35 |
Cc1noc(-c2cccs2)c1C(=O)NCCC1(C)OCCO1 | 355732 | [C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][O][C][C][O][Ring1][=Branch1] | Cc1noc7c15.C16(C)OCCO1.c17cccs1.C35=O.C4C6.N34 |
Cc1noc(C2CC2)c1NC(=O)N(C)C(C)c1ccncc1 | 1924933 | [C][C][=N][O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][Ring1][Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1noc8c16.c17ccncc1.C18CC1.C34=O.N45C.C57C.N36 |
COc1ccc(Cn2c(C(C)=O)nc3cccnc32)cc1 | 1449165 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][Branch1][=Branch1][C][Branch1][C][C][=O][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring1][N][C][=C][Ring2][Ring1][Ring1] | n16c5nc2cccnc21.c14ccc7cc1.C5(C)=O.CO4.C67 |
CCN(Cc1ccccc1)C(=O)c1cc2cnn(C(C)C)c2nc1C | 1787349 | [C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][C][=N][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][Branch2][N][=C][Ring1][N][C] | c16cc2cnn7c2nc1C.c18ccccc1.N345.C36=O.C7(C)C.CC4.C58 |
Cc1ccc(C(=O)NCc2ccc(CN3CCCC3=O)cc2)cc1F | 1223507 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N][C][=C][Ring2][Ring1][#Branch1][F] | Cc1ccc6cc1F.c18ccc9cc1.N17CCCC1=O.C46=O.N45.C58.C79 |
Cc1cccc(CN2CCN(C(=O)c3n[nH]c(N)n3)CC2=O)c1 | 979191 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][=N][NH1][C][Branch1][C][N][=N][Ring1][=Branch1][C][C][Ring1][=C][=O][=C][Ring2][Ring1][=Branch1] | N16CCN4CC1=O.Cc1cccc7c1.c15n[nH]c(N)n1.C45=O.C67 |
CCCCc1nnc(NC(=O)c2ccc(OCC)cc2)s1 | 1801688 | [C][C][C][C][C][=N][N][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][O][C][C][C][=C][Ring1][=Branch2][S][Ring1][P] | c17ccc5cc1.c18nnc6s1.CCCC8.C37=O.N36.O45.C4C |
CCOc1ccc(C(C)C)cc1S(=O)(=O)n1ccnc1CC | 288079 | [C][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][N][=C][Ring1][Branch1][C][C] | c13ccc5cc1S(=O)(=O)n1ccnc14.C5(C)C.CC2.O23.C4C |
Cc1nc(C(C)C)sc1C(=O)NCc1ccc(N2CCCC2)nc1 | 532888 | [C][C][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][C][=Ring1][Branch2][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O] | Cc1nc7sc16.c18ccc5nc1.N15CCCC1.C7(C)C.C36=O.N34.C48 |
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