SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CCNC(=O)CNC(=O)NC(C)Cc1ccc(O)cc1 | 1575359 | [C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1] | c18ccc(O)cc1.C2(=O)C6.C7(C)C8.C34=O.CC5.N25.N36.N47 |
CN(C(=O)c1ccn(C)c(=O)c1)C(c1ccccc1)c1ccccn1 | 1843579 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][N][Branch1][C][C][C][=Branch1][C][=O][C][=Ring1][Branch2][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccn(C)c(=O)c1.c16ccccc1.c15ccccn1.CN23.C24=O.C356 |
CCCOc1ccc(CNC(=O)NC(C)c2ccncc2)cc1 | 581558 | [C][C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c16ccc9cc1.c1%10ccncc1.CCC5.C34=O.C8%10C.O56.C79.N37.N48 |
Cc1cccc(-n2nnc(CO)c2C2CCCO2)c1 | 839272 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][N][=N][C][Branch1][Ring1][C][O][=C][Ring1][#Branch1][C][C][C][C][O][Ring1][Branch1][=C][Ring2][Ring1][C] | Cc1cccc4c1.n14nnc3c15.C15CCCO1.C3O |
CCOCc1ncn2c1CN(C(=O)c1ccccc1C)CC2 | 1519094 | [C][C][O][C][C][N][=C][N][C][=Ring1][Branch1][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][Ring1][#C] | c17ncn2c1CN3CC2.c16ccccc1C.C36=O.CC4.O45.C57 |
COc1ccc(C(=O)CNc2nc(SC)ns2)cc1 | 1096099 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][Ring1][S][C][=N][S][Ring1][#Branch1][C][=C][Ring1][P] | c13ccc6cc1.c15nc7ns1.C6(=O)C4.CO3.N45.S7C |
COc1ccc(F)cc1NC(=O)C(NC(C)=O)C1CCCC1 | 1438579 | [C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][Branch1][#Branch1][N][C][Branch1][C][C][=O][C][C][C][C][C][Ring1][Branch1] | c14ccc(F)cc16.C2(=O)C57.C17CCCC1.C3(C)=O.CO4.N26.N35 |
Cc1cc(C)nc(Nn2ccc3c(cnc4ncnn43)c2=O)n1 | 1605662 | [C][C][=C][C][Branch1][C][C][=N][C][Branch2][Ring1][Branch2][N][N][C][=C][C][=C][Branch1][N][C][=N][C][=N][C][=N][N][Ring1][Branch1][Ring1][=Branch2][C][Ring1][=N][=O][=N][Ring2][Ring1][=Branch1] | Cc1cc(C)nc(Nn2ccc3c(cnc4ncnn43)c2=O)n1 |
CCC(C)NC(=O)c1ccccc1NC(=O)c1ccco1 | 38445 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1] | c17ccccc15.c16ccco1.CCC4C.C27=O.C36=O.N24.N35 |
CCC(C)NC(=O)c1nn(-c2ccc(C)cc2)nc1CO | 176974 | [C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][=C][Ring1][N][C][O] | c15nn7nc16.c17ccc(C)cc1.CCC4C.C35=O.N34.C6O |
CC(Cn1cccn1)NC(=O)NC(C)C1CCCO1 | 602911 | [C][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1] | n16cccn1.C17CCCO1.CC4C6.C23=O.C57C.N24.N35 |
COc1ccc2c(c1)CC(C(=O)Nc1c[nH]c3ccccc13)CO2 | 320007 | [C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][O][Ring2][Ring1][Ring1] | c15ccc2c(c1)CC7CO2.c16c[nH]c2ccccc12.C47=O.CO5.N46 |
CNC(=O)NCC(=O)NCCOc1ccc(C(F)(F)F)cn1 | 1377861 | [C][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=N][Ring1][#Branch2] | c16ccc9cn1.C7C4=O.C9(F)(F)F.C23=O.C8C5.CN2.N37.N48.O56 |
O=C(CNC(=O)c1cc2ccccc2nc1N1CCCC1)NC1CC1 | 890952 | [O][=C][Branch2][Ring1][N][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][#Branch2][N][C][C][C][C][Ring1][Branch1][N][C][C][C][Ring1][Ring1] | c18cc2ccccc2nc16.N16CCCC1.O=C3C5.C48=O.C17CC1.N45.N37 |
CC(=O)c1ccc(OCC(=O)Nc2cccc(-c3nc[nH]n3)c2)cc1 | 1204067 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][N][=C][NH1][N][=Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | c18ccc6cc1.c17cccc9c1.c19nc[nH]n1.C5C4=O.CC8=O.O56.N47 |
CC1CCCC1NCc1nc2ccccc2c(=O)[nH]1 | 970515 | [C][C][C][C][C][C][Ring1][Branch1][N][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c15nc2ccccc2c(=O)[nH]1.CC1CCCC14.N34.C35 |
COc1cc(N)ccc1NC(=O)COc1ccc(C(C)C)cc1 | 899333 | [C][O][C][=C][C][Branch1][C][N][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][Ring1][=Branch2] | c14cc(N)ccc16.c15ccc7cc1.C2(=O)C3.C7(C)C.CO4.N26.O35 |
COc1cc(C(=O)OCCn2c(=O)oc3ccccc32)ccc1C | 601223 | [C][O][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][O][C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Branch1][C] | n18c(=O)oc2ccccc21.c16cc7ccc1C.C47=O.C5C8.CO6.O45 |
Cc1ccnc(OCC23COCC2CN(S(=O)(=O)C2CC2)C3)n1 | 1500904 | [C][C][=C][C][=N][C][Branch2][Ring1][=N][O][C][C][C][O][C][C][Ring1][Branch1][C][N][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][Ring1][=C][=N][Ring2][Ring1][=Branch1] | C127COCC1CN6C2.Cc1ccnc5n1.S6(=O)(=O)C1CC1.O45.C47 |
Cc1sc(=O)n(CC(=O)N2CCc3ccc(Cl)cc3C2)c1C | 1387144 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][Ring1][O][C][=Ring2][Ring1][Ring2][C] | N14CCc2ccc(Cl)cc2C1.Cc1sc(=O)n5c1C.C5C4=O |
Cc1ccc(C(=O)NCc2ccc(C(=O)NCc3ccco3)o2)cc1 | 283100 | [C][C][=C][C][=C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][O][Ring1][=C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc9cc1.c1%10ccc8o1.c1%11ccco1.C49=O.C58=O.N46.C6%10.N57.C7%11 |
COC(=O)CNC(=O)CSc1ncnc2sccc12 | 190571 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][S][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1] | c17ncnc2sccc12.C3(=O)C5.C4(=O)C6.CO3.N45.S67 |
COc1ccc(CNC(=O)N2CCCC(C)C2)c(OC)c1 | 1001674 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | c15ccc8c6c1.N14CCCC(C)C1.C34=O.CO5.C78.N37.O6C |
COCCNC(=O)CNC(=O)Nc1cccc(F)c1 | 528229 | [C][O][C][C][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c18cccc(F)c1.C2(=O)C7.C5C6.C34=O.CO5.N26.N37.N48 |
O=C(Cc1ccc[nH]1)N1CCCC1Cc1ccccc1Cl | 1336586 | [O][=C][Branch1][=Branch2][C][C][=C][C][=C][NH1][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | c15ccccc1Cl.N12CCCC13.c14ccc[nH]1.O=C2C4.C35 |
O=C(CC1CCCC1)NC1CC(=O)N(Cc2cccc(F)c2)C1 | 1610699 | [O][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][N][C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][Ring1][=C] | C14CC(=O)N5C1.c17cccc(F)c1.C16CCCC1.O=C3C6.N34.C57 |
Nc1cc(Cl)c(NC(=O)COCC2CC2)c(Cl)c1 | 317420 | [N][C][=C][C][Branch1][C][Cl][=C][Branch1][=C][N][C][=Branch1][C][=O][C][O][C][C][C][C][Ring1][Ring1][C][Branch1][C][Cl][=C][Ring1][P] | Nc1cc(Cl)c6c(Cl)c1.C3(=O)C4.C17CC1.N36.O45.C57 |
CN(C)C(=O)CN(C)C(=O)c1cc2ccccc2s1 | 1193974 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c16cc2ccccc2s1.C3(=O)C5.CN3C.N45C.C46=O |
CC(C)NC(=O)N1CCC2(CC(=O)N(c3cccc(C#N)c3)C2)C1 | 1516161 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][Branch1][=N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][Ring1][=C][C][Ring2][Ring1][C] | N15CCC2(CC(=O)N7C2)C1.c17cccc(C#N)c1.CC6C.C45=O.N46 |
Cc1cc(C)c(CNC(=O)NC(C)C2CCCO2)c(=O)[nH]1 | 1077102 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][C][C][O][Ring1][Branch1][C][=Branch1][C][=O][NH1][Ring2][Ring1][Ring2] | Cc1cc(C)c8c(=O)[nH]1.C17CCCO1.C34=O.C67C.C58.N35.N46 |
Oc1ccc(Br)c(CN2CCOC3(CCOCC3)C2)c1 | 1415760 | [O][C][=C][C][=C][Branch1][C][Br][C][Branch2][Ring1][Ring1][C][N][C][C][O][C][Branch1][Branch2][C][C][O][C][C][Ring1][=Branch1][C][Ring1][O][=C][Ring2][Ring1][Ring1] | N14CCOC2(CCOCC2)C1.Oc1ccc(Br)c5c1.C45 |
Cc1cnn(CC(=O)NCCc2ccccc2Br)c1 | 805956 | [C][C][C][=N][N][Branch2][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][C][=Ring2][Ring1][C] | c16ccccc1Br.Cc1cnn5c1.C5C3=O.C4C6.N34 |
CCCC(=O)N1CCC(C(=O)N(C)c2ccc(F)cc2)CC1 | 762903 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][Ring1][P] | N13CCC6CC1.c15ccc(F)cc1.CCCC3=O.C46=O.N45C |
CCOCCC(=O)N1CCC(C(=O)N2CCCCCC2)CC1 | 1128381 | [C][C][O][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][C][Ring1][#C] | N13CCC7CC1.N14CCCCCC1.C6CC3=O.C47=O.CC5.O56 |
COc1cc(C)ccc1OC(=O)COc1ccc(C)cc1 | 1039097 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1] | c14cc(C)ccc15.c16ccc(C)cc1.C2(=O)C3.CO4.O25.O36 |
CCCCNC(=O)C(C)n1c(=O)c(C(F)(F)F)nc2ccccc21 | 444541 | [C][C][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#C] | n15c(=O)c6nc2ccccc21.C3(=O)C5C.CCCC4.C6(F)(F)F.N34 |
CCCS(=O)(=O)NCc1cc2ccccc2o1 | 1575855 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c15cc2ccccc2o1.CCCS4(=O)=O.N34.C35 |
Cc1ccc(NC(=O)CN2C(=O)COc3ccccc32)c(Cl)c1 | 170059 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][C][Branch1][C][Cl][=C][Ring2][Ring1][=Branch1] | C4(=O)CN1C(=O)COc2ccccc21.Cc1ccc5c(Cl)c1.N45 |
CC(C)C(=O)c1ccccc1NC(=O)CCC(=O)c1cccs1 | 1320580 | [C][C][Branch1][C][C][C][=Branch1][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][S][Ring1][Branch1] | c15ccccc13.C2(=O)CCC4=O.CC(C)C5=O.c14cccs1.N23 |
CCOC(=O)CCC(C)NC(=O)N1CCc2ccccc2C1C | 1366549 | [C][C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C] | N15CCc2ccccc2C1C.C3(=O)CCC7C.C45=O.CC6.O36.N47 |
CS(=O)(=O)Nc1ccc(-c2noc(-c3ccccn3)n2)cc1 | 450735 | [C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][=N][Ring1][O][C][=C][Ring1][P] | c15ccc7cc1.c17noc6n1.c16ccccn1.CS4(=O)=O.N45 |
CC(C)CC(NC(=O)NCCO)c1ccccc1 | 577977 | [C][C][Branch1][C][C][C][C][Branch1][#Branch2][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1] | CC(C)CC46.c16ccccc1.C23=O.C5CO.N24.N35 |
Cc1cccnc1-n1c(SC(C)C#N)nc2ccccc2c1=O | 187803 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][Branch1][Branch2][S][C][Branch1][C][C][C][#N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][=O] | n14c5nc2ccccc2c1=O.Cc1cccnc14.C3(C)C#N.S35 |
Cc1cccc(-n2cc3c(c2-c2ccccc2)c(=O)n(C)c(=O)n3C)c1 | 13873 | [C][C][=C][C][=C][C][Branch2][Ring2][C][N][C][=C][C][=Branch1][N][=C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][S][C][=C][Ring2][Ring1][=Branch2] | n14cc2c(c15)c(=O)n(C)c(=O)n2C.Cc1cccc4c1.c15ccccc1 |
Cc1ccc(C(=O)CCC(=O)Nc2cccc(C#N)c2)cc1C | 168180 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][C] | Cc1ccc5cc1C.c14cccc(C#N)c1.C5(=O)CCC3=O.N34 |
O=C(Nc1ccc(C(F)(F)F)cc1)c1cccc(-n2cnnn2)c1 | 131867 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Ring1][O] | c14ccc6cc1.c15cccc7c1.n17cnnn1.C6(F)(F)F.O=C35.N34 |
Cc1cccc2c(=O)n(CC(=O)N(C)C3CCCC3)cnc12 | 1832139 | [C][C][=C][C][=C][C][C][=Branch1][C][=O][N][Branch1][P][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][C][C][Ring1][Branch1][C][=N][C][Ring2][Ring1][Branch1][=Ring1][P] | Cc1cccc2c(=O)n6cnc12.C15CCCC1.C6C4=O.N45C |
COc1ccccc1NC(=O)C1(n2cnnn2)CCCCC1 | 475607 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][C][C][C][C][C][Ring1][O] | c14ccccc15.C167CCCCC1.n17cnnn1.C36=O.CO4.N35 |
CC(C)(C)CNC(=O)c1nnc2oc3ccccc3n12 | 1098985 | [C][C][Branch1][C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=N][N][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][Ring1][=Branch2] | c16nnc2oc3ccccc3n12.CC(C)(C)C5.C46=O.N45 |
c1ccc(-n2cc(-c3ccnc(NC4CCC4)n3)cn2)cc1 | 647472 | [C][=C][C][=C][Branch2][Ring1][N][N][C][=C][Branch2][Ring1][C][C][=C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Ring2][=N][Ring1][O][C][=N][Ring1][S][C][=C][Ring2][Ring1][=Branch1] | c18ccnc5n1.c1ccc7cc1.n17cc8cn1.C16CCC1.N56 |
CC(=O)NCCNC(=O)NCc1cccc(C#N)c1 | 637088 | [C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c18cccc(C#N)c1.CC2=O.C5C6.C34=O.N25.N36.N47.C78 |
CCc1nnc(NC(=O)c2ccc(OC)c(Br)c2)s1 | 1763908 | [C][C][C][=N][N][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][Br][=C][Ring1][=Branch2][S][Ring1][P] | c16ccc4c(Br)c1.c17nnc5s1.C36=O.CC7.N35.O4C |
CCn1c(=O)oc2ccc(C(=O)Nc3ccccc3C)cc21 | 863482 | [C][C][N][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][S][Ring2][Ring1][Ring2] | n17c(=O)oc2ccc6cc21.c15ccccc1C.C46=O.CC7.N45 |
CCOC(=O)N1CCC(OC(=O)CCc2ccccc2)CC1 | 1208461 | [C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][S][O][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | N15CCC7CC1.c18ccccc1.C4(=O)CC8.C35=O.CC6.O36.O47 |
CN(Cc1cn(-c2ccccc2)nn1)Cc1ccccc1-n1cccn1 | 1004977 | [C][N][Branch2][Ring1][Ring1][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] | c16ccccc18.c15cn7nn1.c17ccccc1.n18cccn1.CN34.C35.C46 |
O=C(Cc1csc(-c2ncccn2)n1)N1CCCC2CCCCC21 | 884806 | [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][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2] | N13CCCC2CCCCC21.c14csc5n1.c15ncccn1.O=C3C4 |
O=c1onc(-c2ccccn2)n1Cc1ccccc1F | 809503 | [O][=C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=N][Ring1][=Branch1][N][Ring1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | O=c1onc5n13.c14ccccc1F.c15ccccn1.C34 |
Cc1cccc(C(=O)Nc2nc(CN3CCOCC3)cs2)n1 | 585750 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=N][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][=C][S][Ring1][N][=N][Ring2][Ring1][Branch1] | Cc1cccc7n1.c16nc8cs1.N15CCOCC1.C47=O.N46.C58 |
COc1cccc(N2C(=O)C(C)(C)CS2(=O)=O)c1 | 554313 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][Branch2][=Branch1][C][=O][=O][=C][Ring1][S] | N14C(=O)C(C)(C)CS1(=O)=O.c13cccc4c1.CO3 |
O=C(CN1CCc2ccccc2C1)c1ccc2c(c1)OCO2 | 1813868 | [O][=C][Branch1][S][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | N13CCc2ccccc2C1.c14ccc2c(c1)OCO2.O=C4C3 |
CC(C)Cn1nc(C(=O)N2CCCC(C)C2)c2ccccc2c1=O | 570532 | [C][C][Branch1][C][C][C][N][N][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | n15nc4c2ccccc2c1=O.N13CCCC(C)C1.CC(C)C5.C34=O |
NC(=O)c1cccc(NCC(=O)NC2CCCCC2)c1 | 897946 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][N][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][P] | c17cccc5c1.C16CCCCC1.C4C3=O.NC7=O.N45.N36 |
Cc1ccc(OCCCC(=O)n2nc(C)cc2C)cc1 | 706977 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][O][C][C][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1] | C3CCC(=O)n1nc(C)cc1C.Cc1ccc4cc1.O34 |
CCCN(CCC)C(=O)CC(C#N)c1ccccc1F | 791085 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][C][Branch1][Ring1][C][#N][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | C2(=O)CC5C#N.c15ccccc1F.CCC3.N234.C4CC |
CCCC(NC(=O)C1CC=CC1)c1nnc2ccccn12 | 1166005 | [C][C][C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | c16nnc2ccccn12.CCCC46.C15CC=CC1.C35=O.N34 |
N#Cc1ccc(C(=O)NCC(O)c2ccccc2)cc1 | 458311 | [N][#C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | N#Cc1ccc5cc1.c16ccccc1.C4C6O.C35=O.N34 |
CCC1CN(C(=O)COc2cccc(C#N)c2)CC1N1CCOCC1 | 1275924 | [C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][C][Ring1][P][N][C][C][O][C][C][Ring1][=Branch1] | c15cccc(C#N)c1.C17CN3CC16.N16CCOCC1.C3(=O)C4.CC7.O45 |
O=C(Nc1ccc(S(=O)(=O)NCC2CC2)cc1)C1CCOCC1 | 1058473 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Ring1][=C][C][C][C][O][C][C][Ring1][=Branch1] | c16ccc(S5(=O)=O)cc1.C17CCOCC1.O=C37.C18CC1.N36.N45.C48 |
Cc1cc(NC(=O)Nc2ccn(CCC#N)n2)ccc1O | 1546435 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][Branch1][C][C][C][#N][N][=Ring1][=Branch2][=C][C][=C][Ring2][Ring1][Ring1][O] | Cc1cc6ccc1O.c15ccn7n1.C7CC#N.C34=O.N36.N45 |
NC(=O)COC(=O)c1ccn(-c2ccc(F)cc2)n1 | 619422 | [N][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N] | c16ccc(F)cc1.c15ccn6n1.NC(=O)C4.C35=O.O34 |
Cc1noc(C)c1C(=O)Nc1ccccc1-c1cccs1 | 194787 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][C][=C][S][Ring1][Branch1] | Cc1noc(C)c14.c13ccccc15.c15cccs1.C24=O.N23 |
Nc1cccc2c1N(CC(=O)Nc1ccccc1)CCO2 | 1068163 | [N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Branch1][#C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][S] | Nc1cccc2c1N4CCO2.c15ccccc1.C4C3=O.N35 |
Cc1n[nH]c(C)c1NC(=O)C(C)Oc1cccc(Cl)c1Cl | 996003 | [C][C][=N][NH1][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl] | c14cccc(Cl)c1Cl.Cc1n[nH]c(C)c15.C2(=O)C3C.N25.O34 |
CCOC(=O)c1nc2sc3c(n2c1N)CCCC3 | 474462 | [C][C][O][C][=Branch1][C][=O][C][N][=C][S][C][=C][Branch1][Branch2][N][Ring1][Branch1][C][=Ring1][Branch2][N][C][C][C][C][Ring1][=Branch2] | c16nc2sc3c(n2c1N)CCCC3.C46=O.CC5.O45 |
COC(=O)C1CCN(S(=O)(=O)N(C)CCO)CC1 | 496669 | [C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][C][O][C][C][Ring1][=C] | C14CCN(S(=O)(=O)N3C)CC1.C24=O.C3CO.CO2 |
CCCNC(=O)NC(C(=O)N1CCc2ccccc21)C(C)C | 448482 | [C][C][C][N][C][=Branch1][C][=O][N][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][C][C] | N15CCc2ccccc21.C7(C5=O)C(C)C.CCC6.C34=O.N36.N47 |
CC(=O)c1ccc(N2CCN(Cc3cc(C)no3)CC2)cc1 | 732630 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][=Branch1][N][C][C][N][Branch1][N][C][C][=C][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][=N][C][=C][Ring2][Ring1][Ring1] | c16ccc5cc1.N15CCN4CC1.c17cc(C)no1.CC6=O.C47 |
COC(=O)C1CCc2c(nc(C(F)(F)F)n2C)C1 | 1108741 | [C][O][C][=Branch1][C][=O][C][C][C][C][=C][Branch1][P][N][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][N][Ring1][=Branch2][C][C][Ring1][=C] | C14CCc2c(nc5n2C)C1.C5(F)(F)F.C34=O.CO3 |
CC(C)NC(=O)C(C)Sc1nnc(C2CC2)n1C1CC1 | 170583 | [C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][C][C][Ring1][Ring1] | c17nnc8n16.C3(=O)C5C.CC4C.C18CC1.C16CC1.N34.S57 |
Cc1ccc(N2C(=O)N(C)C(C)(C)CC2(C)O)cc1 | 1588244 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][#Branch2][Branch1][C][C][O][C][=C][Ring2][Ring1][C] | N13C(=O)N(C)C(C)(C)CC1(C)O.Cc1ccc3cc1 |
CN(Cc1ccccc1)C(=O)CNc1cccc(F)c1 | 814049 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c15cccc(F)c1.c16ccccc1.C2(=O)C4.CN23.C36.N45 |
Nc1cc(C(=O)N2CCC(CO)CC2)ccc1F | 457714 | [N][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][Branch1][Ring1][C][O][C][C][Ring1][Branch2][=C][C][=C][Ring1][S][F] | Nc1cc4ccc1F.N13CCC5CC1.C34=O.C5O |
c1ccc(-n2cc(CSc3nnnn3C3CCCC3)cn2)cc1 | 409038 | [C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=C][Branch1][P][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][C][C][Ring1][Branch1][C][=N][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | c1ccc7cc1.n17cc5cn1.c18nnnn16.C16CCCC1.C45.S48 |
CCCCOc1ccc(CCC(=O)NC)cc1N | 794035 | [C][C][C][C][O][C][=C][C][=C][Branch1][=Branch2][C][C][C][=Branch1][C][=O][N][C][C][=C][Ring1][N][N] | c14ccc5cc1N.C5CC2=O.CCCC3.O34.N2C |
CCCc1sc(C(=O)N2CCC(O)CC2)cc1CC | 458406 | [C][C][C][C][S][C][Branch1][S][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][=C][C][=Ring1][=C][C][C] | c15sc4cc16.N13CCC(O)CC1.CCC5.C34=O.C6C |
COc1cccc(COC(C)C(=O)NCc2ccc(Cl)cc2)c1 | 418781 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c16cccc8c1.c19ccc(Cl)cc1.C5(C)C3=O.CO6.C48.O45.N37.C79 |
Cc1cc(=O)n(CC(=O)NC(C)c2ccccc2)cn1 | 506063 | [C][C][=C][C][=Branch1][C][=O][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][Ring2][Ring1][Ring1] | Cc1cc(=O)n5cn1.c16ccccc1.C5C3=O.C46C.N34 |
COc1ccc2nc3c(cc2c1)CN(CC1CC1)C(=O)C(C)O3 | 221719 | [C][O][C][=C][C][=C][N][=C][C][=Branch1][Branch2][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][N][Branch1][#Branch1][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][C][Branch1][C][C][O][Ring1][S] | c14ccc2nc3c(cc2c1)CN5C(=O)C(C)O3.C16CC1.CO4.C56 |
O=C(CC1CCCN1C(=O)Cc1ccc[nH]1)c1ccccc1 | 1377593 | [O][=C][Branch2][Ring1][Branch1][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | C14CCCN12.c13ccccc1.c15ccc[nH]1.O=C3C4.C2(=O)C5 |
CCn1cc(C(=O)Nc2ccn(Cc3ccccc3C)n2)cn1 | 399451 | [C][C][N][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][=Ring1][=N][C][=N][Ring2][Ring1][Branch1] | c19ccccc1C.n17cc6cn1.c15ccn8n1.C46=O.CC7.N45.C89 |
COc1ccc(SCCC(=O)Nc2cc(C)nn2C)cc1OC | 1165659 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][S][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=N][N][Ring1][=Branch1][C][C][=C][Ring2][Ring1][Ring1][O][C] | c14ccc8cc15.c17cc(C)nn1C.C6CC3=O.CO4.S68.N37.O5C |
Cc1ccc(NC(=O)c2cc(-c3csc(C)n3)cn2C)nc1 | 1208331 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][O][C][=C][S][C][Branch1][C][C][=N][Ring1][=Branch1][=C][N][Ring1][O][C][N][=C][Ring2][Ring1][Branch1] | Cc1ccc5nc1.c16cc7cn1C.c17csc(C)n1.C46=O.N45 |
CC(Sc1nccn1-c1cccc(Cl)c1)C(=O)NC1CC1 | 370744 | [C][C][Branch2][Ring1][Ring2][S][C][=N][C][=C][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1] | c15cccc(Cl)c1.c16nccn15.CC3C2=O.C14CC1.S36.N24 |
NC(=O)C1CCN(C(=O)COC(=O)C2CCCC2)CC1 | 133685 | [N][C][=Branch1][C][=O][C][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][C][C][C][Ring1][Branch1][C][C][Ring1][P] | C16CCN4CC1.C17CCCC1.C4(=O)C5.NC6=O.C37=O.O35 |
CCOc1ccccc1CNC(=O)CCc1c(C)nc(C)[nH]c1=O | 866800 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][NH1][C][Ring1][Branch2][=O] | c17c(C)nc(C)[nH]c1=O.c14ccccc16.C2(=O)CC7.CC3.O34.C56.N25 |
CCOC(=O)Nc1ccc(S(=O)(=O)N(C)C(C)C)cc1 | 76387 | [C][C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][=C][Ring1][=C] | c17ccc(S6(=O)=O)cc1.C23=O.N56C.C5(C)C.CC4.O24.N37 |
O=C1COc2ccc(Br)cc2CN1c1ccccc1 | 869484 | [O][=C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][N][Ring1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C1COc2ccc(Br)cc2CN13.c13ccccc1 |
O=C(Nc1nccn(-c2ccc(F)c(Cl)c2)c1=O)c1ccccc1 | 1854984 | [O][=C][Branch2][Ring1][O][N][C][=N][C][=C][N][Branch1][#C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][Cl][=C][Ring1][Branch2][C][Ring1][=C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | c14nccn6c1=O.c16ccc(F)c(Cl)c1.c15ccccc1.O=C35.N34 |
Cc1cc2c(=O)n(Cc3ccc4c(c3)OCCO4)cnc2s1 | 1909396 | [C][C][=C][C][C][=Branch1][C][=O][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1][C][=N][C][=Ring2][Ring1][C][S][Ring2][Ring1][Branch1] | Cc1cc2c(=O)n5cnc2s1.c16ccc2c(c1)OCCO2.C56 |
CCC(=O)N1CCCC(C(=O)C(C#N)c2nc3ccccc3o2)C1 | 982400 | [C][C][C][=Branch1][C][=O][N][C][C][C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][Ring2][Ring1][Ring2] | c16nc2ccccc2o1.N14CCCC5C1.C5(=O)C6C#N.CCC4=O |
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