SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
COc1ccc(C(=O)N2CCCCCC2)c(OC)c1OC | 717137 | [C][O][C][=C][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][C][Branch1][Ring1][O][C][=C][Ring1][P][O][C] | c14ccc7c5c16.N13CCCCCC1.C37=O.CO4.O5C.O6C |
CCOC(=O)C1(C2CC2)CCCN(C(=O)OC(C)(C)C)C1 | 1151057 | [C][C][O][C][=Branch1][C][=O][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][S] | C18(C2CC2)CCCN5C1.C7(C)(C)C.C38=O.C45=O.CC6.O36.O47 |
Cc1cnn(C2CCCN(C(=O)c3c(C)noc3C)C2)c1 | 969953 | [C][C][C][=N][N][Branch2][Ring1][#Branch2][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][Branch1][C][C][=N][O][C][=Ring1][=Branch1][C][C][Ring1][#C][C][=Ring2][Ring1][Ring2] | C16CCCN4C1.c15c(C)noc1C.Cc1cnn6c1.C45=O |
O=C(Nc1ccc(C(F)(F)F)cc1)c1nc[nH]n1 | 1100015 | [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][N][=C][NH1][N][=Ring1][Branch1] | c13ccc5cc1.c14nc[nH]n1.C5(F)(F)F.O=C24.N23 |
COc1ccc(CC(=O)N2CCN(Cc3nc(C)c(C)o3)CC2)cc1 | 985963 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][C][=N][C][Branch1][C][C][=C][Branch1][C][C][O][Ring1][#Branch1][C][C][Ring1][=C][C][=C][Ring2][Ring1][#Branch1] | c15ccc8cc1.N14CCN6CC1.c17nc(C)c(C)o1.C8C4=O.CO5.C67 |
CC1(C)CN(C(=O)C2CCCO2)c2ccccc2S1 | 1904848 | [C][C][Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][C] | CC1(C)CN3c2ccccc2S1.C14CCCO1.C34=O |
CN(Cc1cccc(Cl)c1)C(=O)NC1CCC2(CC1)OCCO2 | 616485 | [C][N][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | C16CCC2(CC1)OCCO2.c17cccc(Cl)c1.CN35.C34=O.C57.N46 |
CCc1cc(NC(=O)c2sccc2C(C)C)[nH]n1 | 1708747 | [C][C][C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][S][C][=C][C][=Ring1][Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][S] | c16cc4[nH]n1.c15sccc17.C35=O.C7(C)C.CC6.N34 |
Cc1cc(NC(=O)COC2CCCCC2)c2ncccc2c1 | 1411432 | [C][C][=C][C][Branch1][S][N][C][=Branch1][C][=O][C][O][C][C][C][C][C][C][Ring1][=Branch1][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][Branch1] | Cc1cc6c2ncccc2c1.C15CCCCC1.C3(=O)C4.N36.O45 |
CC(=O)N(C)Cc1cccc(NC(=O)NC(C)C(C)CO)c1 | 1164209 | [C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][Branch1][C][C][C][O][=C][Ring1][S] | c18cccc7c1.C6(C)C(C)CO.CC2=O.N25C.C34=O.C58.N37.N46 |
CC(C)c1cccc(NC(=O)CSc2nnc(C3CC3)n2C)c1 | 405416 | [C][C][Branch1][C][C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][Branch2][C][=C][Ring2][Ring1][Ring2] | c17cccc6c1.c18nnc9n1C.C4(=O)C5.CC7C.C19CC1.N46.S58 |
Cc1ccccc1CNC(=O)N1CCC(CN2CCOCC2)CC1 | 584931 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][#Branch2][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][=N] | Cc1ccccc18.N14CCC7CC1.N16CCOCC1.C34=O.C58.N35.C67 |
O=C(Cc1cccc(F)c1F)Nc1ccc(C(=O)NC2CC2)cc1 | 1294453 | [O][=C][Branch1][=C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][N][C][=C][C][=C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring1][C][=C][Ring1][N] | c18cccc(F)c1F.c15ccc7cc1.O=C3C8.C47=O.C16CC1.N35.N46 |
Nc1ccc2c(c1)N(C(=O)CCc1ccc(F)cc1)CCC2 | 557611 | [N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][Ring2][Ring1][C] | Nc1ccc2c(c1)N3CCC2.c14ccc(F)cc1.C3(=O)CC4 |
Cc1c(C(=O)NCc2csc(=O)[nH]2)oc2ccccc12 | 1333530 | [C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][O][C][=C][C][=C][C][=C][Ring2][Ring1][Ring1][Ring1][=Branch1] | Cc1c5oc2ccccc12.c16csc(=O)[nH]1.C35=O.N34.C46 |
CC(C)(C)CC(=O)Nc1ccc(F)c(N2CCCC2=O)c1 | 644381 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][F][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][=C][Ring1][=N] | c14ccc(F)c5c1.CC(C)(C)CC3=O.N15CCCC1=O.N34 |
Cc1ccc(NC(=O)C(C)C)cc1NC(=O)CSc1ccncc1 | 627010 | [C][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][=C][Ring1][N][N][C][=Branch1][C][=O][C][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | Cc1ccc5cc16.c17ccncc1.C2(=O)C(C)C.C3(=O)C4.N25.N36.S47 |
CCCN(CC(=O)OCC)C(=O)c1ccc(F)c(C)c1 | 850313 | [C][C][C][N][Branch1][=Branch2][C][C][=Branch1][C][=O][O][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2] | c17ccc(F)c(C)c1.C6C2=O.CCC5.N356.C37=O.O24.C4C |
COC(=O)C(C)Oc1ccc2c(C)c(C)c(=O)oc2c1C | 25837 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][O][C][=C][C][=C][C][Branch1][C][C][=C][Branch1][C][C][C][=Branch1][C][=O][O][C][Ring1][=Branch2][=C][Ring1][=N][C] | c15ccc2c(C)c(C)c(=O)oc2c1C.C3(=O)C4C.CO3.O45 |
O=C(Nc1cnc2ccccc2c1)c1cccnc1SC(F)F | 901401 | [O][=C][Branch1][S][N][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][S][C][Branch1][C][F][F] | c14cnc2ccccc2c1.c15cccnc16.S6C(F)F.O=C35.N34 |
Cn1nnnc1SCCC(=O)Nc1ccnc2ccnn12 | 1123133 | [C][N][N][=N][N][=C][Ring1][Branch1][S][C][C][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][C][=N][N][Ring1][=Branch2][Ring1][Branch1] | c15ccnc2ccnn12.Cn1nnnc16.C4CC3=O.S46.N35 |
CCCCN(C)c1ncc(C(=O)Nc2ccccc2)c(N)n1 | 1855202 | [C][C][C][C][N][Branch1][C][C][C][=N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][N][=N][Ring1][S] | c15ncc7c(N)n1.c16ccccc1.CCCC4.N45C.C37=O.N36 |
CC(CN(C)C(=O)c1cc(F)cc2[nH]cnc12)c1nccs1 | 1547039 | [C][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][NH1][C][=N][C][Ring1][#Branch2][=Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1] | c15cc(F)cc2[nH]cnc12.c16nccs1.CC6C4.N34C.C35=O |
COC1CCCC1OC(=O)Cn1c(=O)n(C)c2ccccc21 | 946186 | [C][O][C][C][C][C][C][Ring1][Branch1][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O] | n16c(=O)n(C)c2ccccc21.C14CCCC15.C3(=O)C6.CO4.O35 |
c1ccc(OCc2nc3c(s2)CCCCN3)cc1 | 330771 | [C][=C][C][=C][Branch2][Ring1][Ring1][O][C][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][C][C][N][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c16nc2c(s1)CCCCN2.c1ccc5cc1.O45.C46 |
CCNC(=O)N1CCN(C(C)C(=O)NCC2CCCO2)CC1 | 1046675 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][P] | N14CCN7CC1.C7(C)C5=O.C19CCCO1.C34=O.CC6.N36.N58.C89 |
CCCCC1CCC(NC(=O)NCCOC)CC1 | 911790 | [C][C][C][C][C][C][C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][O][C][C][C][Ring1][=C] | C17CCC6CC1.CCCC7.C23=O.C5C4.N26.N35.O4C |
CC(Sc1ccccn1)C(=O)N1CCOC2CCCCC21 | 1725554 | [C][C][Branch1][#Branch2][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2] | N13CCOC2CCCCC21.c15ccccn1.CC4C3=O.S45 |
CN(C(=O)c1ccc2ccccc2n1)C1(C#N)CCC1 | 913936 | [C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2][C][Branch1][Ring1][C][#N][C][C][C][Ring1][=Branch1] | c15ccc2ccccc2n1.C14(C#N)CCC1.CN34.C35=O |
CC(C)(CNC(=O)c1ccc(COc2ccccc2)cc1)C(N)=O | 1001939 | [C][C][Branch1][C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Branch1][C][N][=O] | CC(C)(C6)C(N)=O.c17ccc8cc1.c15ccccc1.C37=O.N36.C48.O45 |
CC(C)(CO)n1c(C2CC2)nc2cc3c(cc21)OCCO3 | 1102009 | [C][C][Branch1][C][C][Branch1][Ring1][C][O][N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][C][=C][C][=C][Branch1][#Branch1][C][=C][Ring1][=Branch1][Ring1][N][O][C][C][O][Ring1][Branch2] | n14c5nc2cc3c(cc21)OCCO3.CC4(C)CO.C15CC1 |
COc1cccc(C(=O)NCCSc2ccc(F)cc2)c1 | 67805 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c14cccc7c1.c18ccc(F)cc1.C37=O.C5C6.CO4.N35.S68 |
N#Cc1cccnc1N1CCCN(C(=O)C2CCC(=O)N2)CC1 | 1575786 | [N][#C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][N][Ring1][=Branch1][C][C][Ring1][#C] | N#Cc1cccnc14.N14CCCN3CC1.C15CCC(=O)N1.C35=O |
Cc1ccc(NC(=O)C2CCN(Cc3cnc(C)s3)CC2)nc1 | 1936729 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][C][N][Branch1][N][C][C][=C][N][=C][Branch1][C][C][S][Ring1][=Branch1][C][C][Ring1][=N][N][=C][Ring2][Ring1][=Branch1] | Cc1ccc6nc1.C17CCN5CC1.c18cnc(C)s1.C47=O.N46.C58 |
CN(Cc1cccc(C(F)(F)F)c1)C(=O)c1scnc1C1CC1 | 1347702 | [C][N][Branch2][Ring1][Ring2][C][C][=C][C][=C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][=C][Ring1][#Branch2][C][=Branch1][C][=O][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1] | c15cccc6c1.c14scnc17.C6(F)(F)F.CN23.C24=O.C17CC1.C35 |
c1coc(CN2CCOC3C(COCc4nccs4)CCC32)c1 | 1926706 | [C][=C][O][C][Branch2][Ring1][O][C][N][C][C][O][C][C][Branch1][O][C][O][C][C][=N][C][=C][S][Ring1][Branch1][C][C][C][Ring1][=N][Ring1][P][=C][Ring2][Ring1][#Branch1] | N17CCOC2C%10CCC21.c1coc8c1.c19nccs1.C78.C5%10.O56.C69 |
O=C(Nc1nnc(C2CCCCC2)s1)c1ccc(F)cc1 | 20087 | [O][=C][Branch2][Ring1][Ring1][N][C][=N][N][=C][Branch1][=Branch2][C][C][C][C][C][C][Ring1][=Branch1][S][Ring1][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15ccc(F)cc1.c14nnc6s1.C16CCCCC1.O=C35.N34 |
CC(=O)Nc1ccc(S(=O)(=O)CCc2ccc(C)cc2)cc1 | 1163263 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch2][Ring1][Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C] | c14ccc(S(=O)(=O)CC5)cc1.c15ccc(C)cc1.CC3=O.N34 |
O=C(CCc1ccsc1)Nc1ccc(NC(=O)C2CCCO2)cc1 | 409694 | [O][=C][Branch1][#Branch2][C][C][C][C][=C][S][C][=Ring1][Branch1][N][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C] | c15ccc6cc1.O=C3CC8.c18ccsc1.C17CCCO1.C47=O.N35.N46 |
COCCC1CCCCN1C(=O)c1cccc(CCC(C)(C)O)c1 | 1699261 | [C][O][C][C][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][O][C][C][C][Branch1][C][C][Branch1][C][C][O][=C][Ring1][N] | C15CCCCN12.c14cccc6c1.C6CC(C)(C)O.C3C5.C24=O.CO3 |
CCOC(=O)C(O)(c1cccc(Br)c1)C(F)(F)F | 1100630 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][N][C][=C][C][=C][C][Branch1][C][Br][=C][Ring1][#Branch1][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)C4(O)C(F)(F)F.c14cccc(Br)c1.CC3.O23 |
Cc1cc(OCC(=O)Nc2nc3c(s2)CN(C)CC3)no1 | 366938 | [C][C][=C][C][Branch2][Ring1][#Branch2][O][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][N][Branch1][C][C][C][C][Ring1][Branch2][=N][O][Ring2][Ring1][Ring2] | c17nc2c(s1)CN(C)CC2.Cc1cc6no1.C5C4=O.O56.N47 |
Cc1ccc(NC(=O)Cc2cccc3cccnc23)c(O)c1 | 1063987 | [C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][C][Branch1][C][O][=C][Ring2][Ring1][Branch1] | c16cccc2cccnc12.Cc1ccc5c(O)c1.C4(=O)C6.N45 |
Cc1csc(C2CN(C(=O)OCc3ccccc3)CCO2)n1 | 1124100 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][O][Ring1][S][=N][Ring2][Ring1][Branch1] | C18CN5CCO1.Cc1csc8n1.c17ccccc1.C45=O.O46.C67 |
CCc1cc(NC(=O)c2cnn(C)c2-n2cccc2)[nH]n1 | 1719752 | [C][C][C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1][N][C][=C][C][=C][Ring1][Branch1][NH1][N][=Ring2][Ring1][Ring1] | c15cnn(C)c17.c16cc4[nH]n1.n17cccc1.C35=O.CC6.N34 |
CNC(=O)c1ccccc1[S+]([O-])c1ccccc1 | 109523 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c13ccccc1[S+]([O-])c1ccccc1.C23=O.CN2 |
Cc1nc2ccc(N)cc2n(C(C)c2ccccc2)c1=O | 1136316 | [C][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][Ring1][#Branch1][N][Branch1][=N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring2][Ring1][Ring1][=O] | Cc1nc2ccc(N)cc2n3c1=O.c14ccccc1.C34C |
CCC(CO)NC(=O)Nc1ccc(Oc2ccc(F)cc2)nc1 | 1165041 | [C][C][C][Branch1][Ring1][C][O][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=C][Ring1][=C] | c18ccc5nc1.c16ccc(F)cc1.CCC7CO.C34=O.N37.N48.O56 |
CN(Cc1cccn1C)C(=O)NCC1(c2ccc(F)cc2F)CC1 | 1319883 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][C][Branch1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][Ring1][O] | c19ccc(F)cc1F.c17cccn1C.C189CC1.CN35.C34=O.C57.N46.C68 |
Cc1cc(C(=O)Nc2nc3ccc(S(N)(=O)=O)cc3s2)no1 | 188433 | [C][C][=C][C][Branch2][Ring1][=N][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2][S][Ring1][=N][=N][O][Ring2][Ring1][Branch1] | c15nc2ccc(S(N)(=O)=O)cc2s1.Cc1cc6no1.C46=O.N45 |
COC(=O)c1cnc(N(C)C(=O)c2cccc(OC)c2F)s1 | 1395976 | [C][O][C][=Branch1][C][=O][C][=C][N][=C][Branch2][Ring1][=Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][F][S][Ring2][Ring1][C] | c18cccc5c1F.c17cnc6s1.C37=O.N46C.C48=O.CO3.O5C |
CCn1nc2c3ccccc3nc(C3CC3)n2c1=O | 1698508 | [C][C][N][N][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][N][Ring1][=N][C][Ring1][S][=O] | n14nc2c3ccccc3nc5n2c1=O.C15CC1.CC4 |
CCNC(=O)N1CCN(C(=O)c2cc(C)cc(C)c2)CC1 | 983165 | [C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][C][Ring1][S] | c17cc(C)cc(C)c1.N14CCN5CC1.C34=O.C57=O.CC6.N36 |
CC(=O)NC(C(=O)N1CCCC2CCCCC21)C(C)C | 527730 | [C][C][=Branch1][C][=O][N][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][C][Ring1][=Branch1][Ring1][#Branch2][C][Branch1][C][C][C] | N14CCCC2CCCCC21.C5(C4=O)C(C)C.CC3=O.N35 |
O=C(Cc1cccc(O)c1)NCCCn1cnc2ccccc21 | 853305 | [O][=C][Branch1][=N][C][C][=C][C][=C][C][Branch1][C][O][=C][Ring1][#Branch1][N][C][C][C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | n15cnc2ccccc21.c16cccc(O)c1.O=C3C6.C4CC5.N34 |
CCCN(CC(=O)OC)C(=O)c1ccc(C)cc1O | 575367 | [C][C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O] | c16ccc(C)cc1O.C5C2=O.CCC4.N345.C36=O.O2C |
Cc1noc(COC(=O)c2ccc(-c3nc4ccccc4s3)o2)n1 | 573379 | [C][C][=N][O][C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][O][Ring1][=C][=N][Ring2][Ring1][#Branch1] | c19nc2ccccc2s1.Cc1noc8n1.c17ccc9o1.C57=O.C68.O56 |
O=C(COC(=O)c1ccc[nH]c1=O)NCC12CC3CC(CC(C3)C1)C2 | 1792563 | [O][=C][Branch1][S][C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][C][C][C][C][C][Branch1][O][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][Ring1][=Branch2][C][Ring1][#Branch2] | C129CC3CC(CC(C3)C1)C2.c18ccc[nH]c1=O.O=C5C6.C48=O.O46.N57.C79 |
CC1(C)C(=O)Oc2ccc(OS(C)(=O)=O)cc21 | 55119 | [C][C][Branch1][C][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][#Branch2][O][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][O][Ring1][S] | CC1(C)C(=O)Oc2ccc3cc21.O3S(C)(=O)=O |
Cc1cccnc1NC(=O)Cn1cnc(C(C)C)cc1=O | 511035 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][N][C][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=C][C][Ring1][=Branch2][=O] | n14cnc5cc1=O.Cc1cccnc13.C2(=O)C4.C5(C)C.N23 |
COc1ccccc1-n1ccnc1SCC(N)=O | 86927 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][S][C][C][Branch1][C][N][=O] | c12ccccc14.n14ccnc15.C3C(N)=O.CO2.S35 |
CCc1ncc(C(=O)Nc2ccc(C(F)(F)F)cc2)c(N)n1 | 1885984 | [C][C][C][=N][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][C][Branch1][C][N][=N][Ring2][Ring1][Ring2] | c16ncc5c(N)n1.c14ccc7cc1.C7(F)(F)F.C35=O.CC6.N34 |
CCCCn1nccc1NC(=O)c1cc(F)ccc1C | 1090213 | [C][C][C][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C] | c14cc(F)ccc1C.n15nccc13.CCCC5.C24=O.N23 |
COC1CC(C)(O)C(OC(=O)CC(C)C)C(C)O1 | 979990 | [C][O][C][C][C][Branch1][C][C][Branch1][C][O][C][Branch1][N][O][C][=Branch1][C][=O][C][C][Branch1][C][C][C][C][Branch1][C][C][O][Ring1][S] | C13CC(C)(O)C4C(C)O1.C2(=O)CC(C)C.CO3.O24 |
O=C(NCCCN1CCCC1=O)c1ccc(-c2cccnc2)nc1 | 869138 | [O][=C][Branch1][=N][N][C][C][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][N][=C][Ring1][N] | c15ccc7nc1.N16CCCC1=O.c17cccnc1.C4CC6.O=C35.N34 |
COC(=O)Nc1ccc(OC(=O)Cc2ccccc2C)cc1 | 728905 | [C][O][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][S][O][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=C][Ring1][P] | c17ccc6cc1.c18ccccc1C.C4(=O)C8.C35=O.CO3.N57.O46 |
CC(C)C(=O)Nc1ccc(NC(=O)c2cccnc2)cc1 | 30654 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][#C] | c15ccc6cc1.c17cccnc1.CC(C)C3=O.C47=O.N35.N46 |
Cc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)C2=O)cc1 | 1835604 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][C][C][S][Ring1][=Branch1][C][Ring1][#C][=O][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc7cc1.N17CCN6C1=O.c15ncc(C)s1.C6C4=O.N45 |
O=C(Nc1cnn(CC2CCCO2)c1)c1cccc(-c2ccoc2)c1 | 1347640 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=N][N][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][C][=Ring1][O][C][=C][C][=C][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][O] | c15cccc8c1.c14cnn6c1.C17CCCO1.c18ccoc1.O=C35.N34.C67 |
Cn1cnc(CNS(=O)(=O)c2ccc3c(c2)CCCC3)n1 | 1428578 | [C][N][C][=N][C][Branch2][Ring1][#Branch2][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][Ring2] | S5(=O)(=O)c1ccc2c(c1)CCCC2.Cn1cnc6n1.C46.N45 |
N#Cc1cccc(OCCCCC(=O)Nc2nncs2)c1 | 1200082 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][C][C][C][=Branch1][C][=O][N][C][=N][N][=C][S][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | N#Cc1cccc5c1.C4CCCC3=O.c16nncs1.O45.N36 |
O=C(COCC1CCCO1)N(Cc1cscn1)c1ccccc1 | 1220254 | [O][=C][Branch1][O][C][O][C][C][C][C][C][O][Ring1][Branch1][N][Branch1][=Branch2][C][C][=C][S][C][=N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c16ccccc1.C17CCCO1.c18cscn1.O=C2C3.N256.O34.C47.C58 |
CCN(CC)C(=O)CCC(=O)Nc1cc(-c2ccncc2)ccc1C | 1903745 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=C][C][=C][Ring1][N][C] | c17cc8ccc1C.C3(=O)CCC4=O.c18ccncc1.N356.CC5.C6C.N47 |
O=C(c1ccc(-n2cnc3ccccc32)cc1)N1CCOCC1 | 289720 | [O][=C][Branch2][Ring1][Branch2][C][=C][C][=C][Branch1][=C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][=C][Ring1][#C][N][C][C][O][C][C][Ring1][=Branch1] | n16cnc2ccccc21.c15ccc6cc1.N14CCOCC1.O=C45 |
COc1ccc(CNC(=O)C2CC2c2cccc(F)c2)cc1O | 852572 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2][O] | c14ccc7cc1O.c18cccc(F)c1.C16CC18.C36=O.CO4.C57.N35 |
O=C(Nc1ccc2oc(=O)ccc2c1)c1cnc2ccccc2n1 | 746281 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][O][C][=Branch1][C][=O][C][=C][C][Ring1][#Branch1][=C][Ring1][O][C][=C][N][=C][C][=C][C][=C][C][Ring1][=Branch1][=N][Ring1][#Branch2] | c14ccc2oc(=O)ccc2c1.c15cnc2ccccc2n1.O=C35.N34 |
COC(=O)NCCOC(=O)c1ccc(Br)cc1 | 1169014 | [C][O][C][=Branch1][C][=O][N][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | c17ccc(Br)cc1.C24=O.C6C5.C37=O.CO2.N46.O35 |
Cc1ccc(N2CCN(C(=O)c3ccccc3F)CC2)cc1N | 1250772 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1][N] | Cc1ccc5cc1N.N15CCN4CC1.c16ccccc1F.C46=O |
COc1cc(CCC(=O)Nc2ccc(C#N)cc2)cc(OC)c1 | 278661 | [C][O][C][=C][C][Branch2][Ring1][Ring2][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14cc5cc7c1.c16ccc(C#N)cc1.C7CC3=O.CO4.N36.O5C |
CSc1cccc(-n2nnc(C#N)c2C2CC2)c1 | 1677719 | [C][S][C][=C][C][=C][C][Branch1][P][N][N][=N][C][Branch1][Ring1][C][#N][=C][Ring1][#Branch1][C][C][C][Ring1][Ring1][=C][Ring1][S] | n13nnc(C#N)c15.c14cccc3c1.C15CC1.CS4 |
CN(Cc1cccc(C#N)c1)C(=O)C1CCCN1C(=O)OC(C)(C)C | 379139 | [C][N][Branch1][=C][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C] | c18cccc(C#N)c1.C17CCCN14.C5(C)(C)C.CN36.C37=O.C24=O.C68.O25 |
Cc1sc(-c2nnc(C(C)C)o2)cc1NC(=O)C1CC1 | 867522 | [C][C][S][C][Branch1][#C][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][=C][C][=Ring1][=N][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1] | Cc1sc7cc14.c17nnc6o1.C6(C)C.C35=O.C15CC1.N34 |
COCCN(Cc1ccc(C#N)cc1)C(=O)Cc1ccccc1C | 1891848 | [C][O][C][C][N][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c16ccc(C#N)cc1.c17ccccc1C.C2(=O)C7.C3C4.N245.CO3.C56 |
CN(Cc1ccncc1)C(=O)Nc1cccc(Cl)c1-n1cccn1 | 634756 | [C][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][N][C][=C][C][=N][Ring1][Branch1] | c15cccc(Cl)c17.c16ccncc1.n17cccn1.CN24.C23=O.C46.N35 |
COCCOc1ccccc1NCc1noc(C)n1 | 1289134 | [C][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][=N][O][C][Branch1][C][C][=N][Ring1][=Branch1] | c14ccccc16.c17noc(C)n1.C2C3.CO2.O34.N56.C57 |
CC(C)(C)OC(=O)N1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 | 192989 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][C][Ring2][Ring1][C] | c18c[nH]c2ccccc12.N15CCN6CC1.CC7(C)C.C6(=O)C8.C45=O.O47 |
O=S(=O)(c1ccccc1Br)N1CCOC2CCCC21 | 567285 | [O][=S][=Branch1][C][=O][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][N][C][C][O][C][C][C][C][C][Ring1][Branch1][Ring1][=Branch2] | O=S3(=O)c1ccccc1Br.N13CCOC2CCCC21 |
CNC(=O)c1ccccc1NC(=O)c1cnc(C(C)(C)C)s1 | 910536 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][S][Ring1][=Branch2] | c16ccccc14.c15cnc7s1.C7(C)(C)C.C26=O.C35=O.CN2.N34 |
CCN(Cc1ccccc1Cl)C(=O)NCc1cnn(C)c1 | 1667892 | [C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=Branch1][C][=O][N][C][C][C][=N][N][Branch1][C][C][C][=Ring1][=Branch1] | c17ccccc1Cl.c18cnn(C)c1.N245.C23=O.CC4.C57.N36.C68 |
CC(=O)Nc1nnc(CC(C)c2ccccc2)s1 | 1606469 | [C][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=C] | c14nnc5s1.c16ccccc1.C5C6C.CC3=O.N34 |
O=C(CC1C=CCC1)N1CCCC1c1nc2ccccc2s1 | 203713 | [O][=C][Branch1][=Branch2][C][C][C][=C][C][C][Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2] | c15nc2ccccc2s1.N13CCCC15.C14C=CCC1.O=C3C4 |
CC(NC(=O)Nc1ccn(CCCC#N)n1)C1CCOCC1 | 1537033 | [C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=C][N][Branch1][=Branch1][C][C][C][C][#N][N][=Ring1][#Branch2][C][C][C][O][C][C][Ring1][=Branch1] | c15ccn6n1.C17CCOCC1.C6CCC#N.CC47.C23=O.N24.N35 |
CCOC(=O)c1nn(-c2cccc(Cl)c2)sc1=N | 91364 | [C][C][O][C][=Branch1][C][=O][C][=N][N][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][S][C][Ring1][N][=N] | c15nn6sc1=N.c16cccc(Cl)c1.C35=O.CC4.O34 |
Cc1c(C(=O)Oc2ccc(C#N)cc2)cnn1-c1ccccn1 | 1088015 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=N][N][Ring1][S][C][=C][C][=C][C][=N][Ring1][=Branch1] | c14ccc(C#N)cc1.Cc1c5cnn16.c16ccccn1.C35=O.O34 |
CC(C)(C)NC(=O)CCSc1nc2ccccc2o1 | 1776408 | [C][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c16nc2ccccc2o1.C3(=O)CC5.CC4(C)C.N34.S56 |
O=C(NC1CCCc2occc21)c1ccnc(OC2CCC2)c1 | 1335955 | [O][=C][Branch1][#C][N][C][C][C][C][C][O][C][=C][C][=Ring1][Branch1][Ring1][=Branch2][C][=C][C][=N][C][Branch1][Branch2][O][C][C][C][C][Ring1][Ring2][=C][Ring1][O] | N3C1CCCc2occc21.c16ccnc4c1.C15CCC1.O=C36.O45 |
CC(C)C(=O)Nc1cccc(-c2ccc(S(C)(=O)=O)nn2)c1 | 199410 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][N][=N][Ring1][#Branch2][=C][Ring1][S] | c15ccc(S(C)(=O)=O)nn1.c14cccc5c1.CC(C)C3=O.N34 |
COc1cc(C(=O)Nc2cc(C)ccn2)ccc1C | 191832 | [C][O][C][=C][C][Branch1][P][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=N][Ring1][#Branch1][=C][C][=C][Ring1][S][C] | c14cc6ccc1C.c15cc(C)ccn1.C36=O.CO4.N35 |
Cc1ccc(NC(=O)CCNS(=O)(=O)c2ccc(F)cc2)cc1 | 172475 | [C][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][=Branch1] | S5(=O)(=O)c1ccc(F)cc1.Cc1ccc6cc1.C3(=O)CC4.N36.N45 |
Cc1ccc(C(=O)N2CCN(CCO)CC2)cc1S(N)(=O)=O | 1208518 | [C][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][N][Branch1][Ring2][C][C][O][C][C][Ring1][=Branch2][C][=C][Ring1][P][S][Branch1][C][N][=Branch1][C][=O][=O] | Cc1ccc5cc1S(N)(=O)=O.N13CCN4CC1.C35=O.C4CO |
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