SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)CNC(=O)C1CCCCN1C(=O)c1ccccc1 | 1064710 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][N][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1] | C15CCCCN13.c16ccccc1.CC(C)C4.C25=O.C36=O.N24 |
O=S(=O)(c1cc(F)ccc1F)N(Cc1ccncc1)C1CC1 | 1847635 | [O][=S][=Branch1][C][=O][Branch1][=N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][N][Branch1][#Branch2][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | O=S3(=O)c1cc(F)ccc1F.c15ccncc1.N234.C14CC1.C25 |
COc1ccc(C)cc1NC(=O)CN1C(=O)COc2ccc(C)cc21 | 44508 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][Ring1][N] | C3(=O)CN1C(=O)COc2ccc(C)cc21.c14ccc(C)cc15.CO4.N35 |
Cc1cc(C)c(C(=O)Nc2ccnc(C(=O)N(C)C)c2)c(C)c1 | 1392357 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=N][C][Branch1][#Branch2][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][Ring1][O][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1cc(C)c7c(C)c1.c15ccnc6c1.C37=O.C46=O.N4(C)C.N35 |
NC(=O)CCc1csc(NC(=O)c2ccco2)n1 | 217859 | [N][C][=Branch1][C][=O][C][C][C][=C][S][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][=N] | c16csc4n1.NC(=O)CC6.c15ccco1.C35=O.N34 |
CCN(CCO)C(=O)Cc1csc(NC(=O)C(C)C)n1 | 1564442 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][O][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][Ring1][O] | c17csc6n1.C3(=O)C(C)C.C2(=O)C7.N245.C5CO.CC4.N36 |
Cc1ccccc1C(O)CNC(=O)NCc1sccc1C | 1017545 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][O][C][N][C][=Branch1][C][=O][N][C][C][S][C][=C][C][=Ring1][Branch1][C] | Cc1ccccc17.c16sccc1C.C7(O)C4.C23=O.N24.N35.C56 |
O=C(Cc1n[nH]c2cc(Cl)ccc12)NCc1ccc(F)cc1 | 1169936 | [O][=C][Branch2][Ring1][C][C][C][=N][NH1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch2][Ring1][#Branch1][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15n[nH]c2cc(Cl)ccc12.c16ccc(F)cc1.O=C3C5.N34.C46 |
CCCNC(=O)NCC1(OC)C2CC3CC(C2)CC1C3 | 1526907 | [C][C][C][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][O][C][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Ring1][O][C][Ring1][#Branch1] | C169C2CC3CC(C2)CC1C3.CCC7.C45=O.N47.N58.C89.O6C |
CCc1cc(N)c2oc(C(=O)N(CC)CCO)cc(=O)c2c1 | 1138413 | [C][C][C][=C][C][Branch1][C][N][=C][O][C][Branch1][=N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][C][C][O][=C][C][=Branch1][C][=O][C][Ring1][#C][=C][Ring2][Ring1][Ring2] | c17cc(N)c2oc6cc(=O)c2c1.C36=O.N345.C5CO.CC7.C4C |
CC(=O)Nc1cc(NCc2cn3c(C)cc(C)nc3n2)ccc1F | 1218524 | [C][C][=Branch1][C][=O][N][C][=C][C][Branch2][Ring1][=Branch1][N][C][C][=C][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=N][Ring1][O][=C][C][=C][Ring2][Ring1][Ring1][F] | c18cn2c(C)cc(C)nc2n1.c16cc7ccc1F.CC4=O.N46.N57.C58 |
CN(C)C(=O)c1cccc(OCC(=O)NCc2ccco2)c1 | 1091597 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][S][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][=C][Ring1][P] | c18cccc6c1.c19ccco1.C5C4=O.CN3C.C38=O.O56.N47.C79 |
COC(=O)C(C)NC(=O)c1ccc2c(c1)OCCO2 | 566754 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.C3(=O)C5C.C46=O.CO3.N45 |
COc1ccc(CCC(=O)NCCO)cc1Br | 459895 | [C][O][C][=C][C][=C][Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][O][C][=C][Ring1][=C][Br] | c13ccc5cc1Br.C5CC2=O.C4CO.CO3.N24 |
Cc1ccccc1C(=O)N1CCc2nc(-c3ccccc3)ncc2C1 | 868647 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Ring1][S] | N14CCc2nc6ncc2C1.Cc1ccccc15.c16ccccc1.C45=O |
Cc1ccsc1C(O)CNS(=O)(=O)Cc1ccc(Cl)cc1 | 1147464 | [C][C][C][=C][S][C][=Ring1][Branch1][C][Branch1][C][O][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.Cc1ccsc14.S3(=O)(=O)C5.C4(O)C2.N23 |
O=C(Oc1ccc2oc3ccccc3c2c1)c1ccc(=O)[nH]c1 | 284533 | [O][=C][Branch2][Ring1][Branch1][O][C][=C][C][=C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=Branch2][=C][Ring1][=N][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1] | c15ccc2oc3ccccc3c2c1.c16ccc(=O)[nH]c1.O=C46.O45 |
COc1cc(S(=O)(=O)NC2CCCC2)c(C)cc1C | 136571 | [C][O][C][=C][C][Branch1][S][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Branch1][C][C][C][=C][Ring1][S][C] | c13cc(S4(=O)=O)c(C)cc1C.C15CCCC1.CO3.N45 |
Cc1cnc(NC(=O)c2ccc(OCc3nnnn3C)cc2)s1 | 1751349 | [C][C][=C][N][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring1][=C][S][Ring2][Ring1][=Branch1] | c18ccc6cc1.Cc1cnc7s1.c19nnnn1C.C48=O.N47.O56.C59 |
N#Cc1cc(Cl)ccc1Oc1cccc(C(=O)N2CCC(O)C2)c1 | 1281708 | [N][#C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=C][C][=C][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][=C][Ring1][=C] | N#Cc1cc(Cl)ccc14.c15cccc6c1.N13CCC(O)C1.C36=O.O45 |
COc1ncccc1C(=O)N1CCOCC1C1CC1 | 1369886 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1] | c13ncccc14.N12CCOCC15.C24=O.C15CC1.CO3 |
COc1ccc(-c2n[nH]c(SCc3cc(C)on3)n2)c(OC)c1 | 809141 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=N][NH1][C][Branch1][=N][S][C][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][Ring1][=N][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][Branch1] | c14ccc9c5c1.c19n[nH]c8n1.c17cc(C)on1.CO4.S68.C67.O5C |
c1coc(C(CNCc2ccoc2)N2CCCC2)c1 | 836761 | [C][=C][O][C][Branch2][Ring1][Branch1][C][Branch1][O][C][N][C][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c1coc6c1.c17ccoc1.N13CCCC1.C36C4.N45.C57 |
CCCc1nc(CN2CC(C)OC(c3ccccc3)C2)cs1 | 858096 | [C][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][C][Branch1][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][=N][=C][S][Ring2][Ring1][Ring1] | N14CC7OC(C)C1.c15nc6cs1.c17ccccc1.CCC5.C46 |
COc1cccc(N2CC(c3nc4ccccc4o3)CC2=O)c1 | 1709126 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2][C][C][Ring1][=C][=O][=C][Ring2][Ring1][Branch1] | c17nc2ccccc2o1.c15cccc6c1.N16CC7CC1=O.CO5 |
CCC(CC)C(O)CNC(=O)c1ccc(Br)cc1 | 1718006 | [C][C][C][Branch1][Ring1][C][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1] | CCC(CC)C(O)C3.c14ccc(Br)cc1.C24=O.N23 |
NC(=O)C1CCC(Nc2ncnc3sccc23)CC1 | 498113 | [N][C][=Branch1][C][=O][C][C][C][C][Branch1][#C][N][C][=N][C][=N][C][S][C][=C][C][Ring1][=Branch2][=Ring1][Branch1][C][C][Ring1][S] | c14ncnc2sccc12.C16CCC5CC1.NC6=O.N45 |
NC(=O)NCC1COCc2c(-c3ccc4c(c3)OCO4)nnn2C1 | 1494622 | [N][C][=Branch1][C][=O][N][C][C][C][O][C][C][=C][Branch1][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][=N][N][Ring1][=C][C][Ring2][Ring1][Ring1] | C17COCc2c8nnn2C1.c18ccc2c(c1)OCO2.NC5=O.N56.C67 |
COc1ccc(C)cc1C(=O)CSc1nc(C)n[nH]1 | 1848128 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][C][S][C][=N][C][Branch1][C][C][=N][NH1][Ring1][=Branch1] | c12ccc(C)cc14.c15nc(C)n[nH]1.C4(=O)C3.CO2.S35 |
OCCn1c(CN2CCc3cncnc3C2)nc2cc(Cl)ccc21 | 954191 | [O][C][C][N][C][Branch1][S][C][N][C][C][C][=C][N][=C][N][=C][Ring1][=Branch1][C][Ring1][#Branch2][=N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] | n15c6nc2cc(Cl)ccc21.N14CCc2cncnc2C1.OCC5.C46 |
Cc1ccc(NC(=O)Cc2nc(COc3ccccn3)cs2)cc1 | 1056283 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][C][Branch1][O][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][S][Ring1][=N][C][=C][Ring2][Ring1][#Branch1] | Cc1ccc7cc1.c18nc9cs1.c16ccccn1.C4(=O)C8.N47.C59.O56 |
Cc1cc(NC(=O)c2ccc(S(=O)(=O)C(F)F)cc2)no1 | 741932 | [C][C][=C][C][Branch2][Ring1][N][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][Branch1][C][F][F][C][=C][Ring1][N][=N][O][Ring2][Ring1][Ring2] | c15ccc(S(=O)(=O)C(F)F)cc1.Cc1cc4no1.C35=O.N34 |
CC(C)c1ccsc1C(=O)Oc1cccc(C(N)=O)c1 | 670266 | [C][C][Branch1][C][C][C][C][=C][S][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2] | c13cccc5c1.c16ccsc14.CC6C.C24=O.C5(N)=O.O23 |
COCc1cc(C(=O)Nc2ncnc3ccccc23)no1 | 1075182 | [C][O][C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][C][=N][C][=C][C][=C][C][=C][Ring1][#Branch2][Ring1][=Branch1][=N][O][Ring2][Ring1][C] | c16ncnc2ccccc12.c18cc7no1.C47=O.CO5.C58.N46 |
O=C(NCc1ccc(Cn2ccnc2)cc1)C1CCCCC1 | 402546 | [O][=C][Branch2][Ring1][Branch1][N][C][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N][C][C][C][C][C][C][Ring1][=Branch1] | c17ccc8cc1.C15CCCCC1.n16ccnc1.O=C35.N34.C47.C68 |
CCOC(=O)CSc1nnc(N)n1C(C)C(=O)N1CCOCC1 | 1818552 | [C][C][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][N][N][Ring1][=Branch1][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1] | c17nnc(N)n16.N13CCOCC1.C6(C)C3=O.C2(=O)C5.CC4.O24.S57 |
Cc1cc(C)c2cc(C(=O)NCCS(N)(=O)=O)[nH]c2c1 | 774981 | [C][C][=C][C][Branch1][C][C][=C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][C][S][Branch1][C][N][=Branch1][C][=O][=O][NH1][C][Ring1][=C][=C][Ring2][Ring1][Ring1] | Cc1cc(C)c2cc5[nH]c2c1.C4CS(N)(=O)=O.C35=O.N34 |
Cc1ccc(S(=O)(=O)NCCC(=O)Nc2ccccc2)c(C)c1 | 620681 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring2][Ring1][=Branch1] | Cc1ccc(S5(=O)=O)c(C)c1.c16ccccc1.C4CC3=O.N45.N36 |
COc1cc(S(=O)(=O)N2CCCCCC2)c(OC)cc1C | 214338 | [C][O][C][=C][C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][C][C][Ring1][#Branch1][=C][Branch1][Ring1][O][C][C][=C][Ring2][Ring1][C][C] | c13cc(S5(=O)=O)c4cc1C.N15CCCCCC1.CO3.O4C |
CCn1cc(N)cc1C(=O)NCCc1ccccn1 | 1638294 | [C][C][N][C][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | n15cc(N)cc14.c16ccccn1.C24=O.C3C6.CC5.N23 |
CCSc1nc(CC(=O)NCCc2nc(N)cc(=O)[nH]2)cs1 | 758770 | [C][C][S][C][=N][C][Branch2][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][=N][C][Branch1][C][N][=C][C][=Branch1][C][=O][NH1][Ring1][Branch2][=C][S][Ring2][Ring1][Ring1] | c17nc(N)cc(=O)[nH]1.c18nc6cs1.C6C3=O.C4C7.CC5.S58.N34 |
COc1ccc(C2NCCN(C)C2=O)cc1Cl | 974561 | [C][O][C][=C][C][=C][Branch1][=N][C][N][C][C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=C][Ring1][=C][Cl] | c13ccc4cc1Cl.C14NCCN(C)C1=O.CO3 |
CCCc1n[nH]c(=O)n1-c1cc(Cl)ccc1C | 888749 | [C][C][C][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][C] | c13cc(Cl)ccc1C.c12n[nH]c(=O)n13.CCC2 |
CCC(C)Nc1ncnc(Nc2ccc(OC)cc2)c1N | 543432 | [C][C][C][Branch1][C][C][N][C][=N][C][=N][C][Branch1][=C][N][C][=C][C][=C][Branch1][Ring1][O][C][C][=C][Ring1][Branch2][=C][Ring1][#C][N] | c15ncnc6c1N.c17ccc3cc1.CCC4C.N45.N67.O3C |
C#CCN(CC#C)C(=O)CC(O)(c1ccc(C)o1)C(F)(F)F | 1400817 | [C][#C][C][N][Branch1][Ring2][C][C][#C][C][=Branch1][C][=O][C][C][Branch1][C][O][Branch1][O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | C2(=O)CC5(O)C(F)(F)F.c15ccc(C)o1.C#CC3.N234.C4C#C |
Cc1cccc(C)c1NC(=O)c1ccc(NC(=O)C2CC2)s1 | 180128 | [C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][O][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][S][Ring1][O] | Cc1cccc(C)c16.c17ccc5s1.C37=O.C48=O.C18CC1.N36.N45 |
COc1ccc(C(C)NC(=O)Nc2cn[nH]c2)cc1Br | 606461 | [C][O][C][=C][C][=C][Branch2][Ring1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring1][P][Br] | c15ccc8cc1Br.c17cn[nH]c1.C68C.C34=O.CO5.N36.N47 |
NC(=O)C1(NS(=O)(=O)c2cc(Cl)cc(Cl)c2)CC1 | 1220754 | [N][C][=Branch1][C][=O][C][Branch2][Ring1][#Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2][C][C][Ring1][#C] | S4(=O)(=O)c1cc(Cl)cc(Cl)c1.C135CC1.NC5=O.N34 |
Cc1nc(CCNC(=O)C2CC(=O)N(CC(F)(F)F)C2)cs1 | 531158 | [C][C][=N][C][Branch2][Ring1][=N][C][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][O][=C][S][Ring2][Ring1][Branch1] | C15CC(=O)N6C1.Cc1nc7cs1.C6C(F)(F)F.C7C4.C35=O.N34 |
COc1cc(C)ccc1NC(=O)c1ccc(Cn2ccnc2)cc1 | 1236593 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][Ring1][N] | c14cc(C)ccc15.c16ccc8cc1.n17ccnc1.C36=O.CO4.N35.C78 |
O=C(NCc1ccccc1Cn1cccn1)c1ccc(Cl)cc1 | 204119 | [O][=C][Branch2][Ring1][Ring1][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][=N][Ring1][Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccccc17.c14ccc(Cl)cc1.n15cccn1.O=C24.N23.C36.C57 |
CN(CCOCC1CC1)S(=O)(=O)c1ccc2c(c1)CCC2 | 1315528 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1] | S6(=O)(=O)c1ccc2c(c1)CCC2.CN56.C5C3.C17CC1.O34.C47 |
CCc1onc(C)c1NCc1ccc(OC)c(OC)c1OC | 1925785 | [C][C][C][O][N][=C][Branch1][C][C][C][=Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][O][C] | c18ccc2c3c14.c17onc(C)c16.CC7.N56.C58.O2C.O3C.O4C |
CCCCS(=O)(=O)NCC1Cn2nnc(-c3ccoc3)c2CO1 | 1512041 | [C][C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][N][N][=N][C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][=C][Ring1][#Branch2][C][O][Ring1][=C] | C16Cn2nnc7c2CO1.CCCCS5(=O)=O.c17ccoc1.N45.C46 |
COc1ccccc1NC(=O)C(C)c1nc(CO)cs1 | 794438 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch1][C][C][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1] | c13ccccc14.c15nc6cs1.C2(=O)C5C.CO3.N24.C6O |
CCN1CCN(C(=O)Nc2cc(OC)cc(OC)c2)c2cccnc21 | 863763 | [C][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][Branch1][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][Ring2][Ring1][#Branch1] | N17CCN3c2cccnc21.c18cc5cc6c1.C34=O.CC7.N48.O5C.O6C |
Cc1ccc2nc(NC(=O)c3ccccn3)sc2c1 | 72194 | [C][C][=C][C][=C][N][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][S][C][Ring1][=C][=C][Ring2][Ring1][C] | Cc1ccc2nc5sc2c1.c16ccccn1.C46=O.N45 |
CCN(Cc1ccc(Cl)c(Cl)c1)C(=O)CCNC(C)=O | 766043 | [C][C][N][Branch1][S][C][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2][C][=Branch1][C][=O][C][C][N][C][Branch1][C][C][=O] | c17ccc(Cl)c(Cl)c1.C2(=O)CC6.N245.C3(C)=O.CC4.C57.N36 |
O=C(CCCC(O)c1cccs1)Nc1ccccc1 | 707523 | [O][=C][Branch1][#C][C][C][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][C][=C][Ring1][=Branch1] | O=C2CCCC4O.c13ccccc1.c14cccs1.N23 |
CCCn1c(C)c(CC(=O)NC)c2c1CC(C)(C)CC2=O | 238677 | [C][C][C][N][C][Branch1][C][C][=C][Branch1][Branch2][C][C][=Branch1][C][=O][N][C][C][=C][Ring1][O][C][C][Branch1][C][C][Branch1][C][C][C][C][Ring1][Branch2][=O] | n14c(C)c5c2c1CC(C)(C)CC2=O.C5C3=O.CCC4.N3C |
Cc1c(Cl)cccc1NC(=O)COc1ccc(C(N)=O)cc1 | 1626689 | [C][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][Ring1][=Branch2] | Cc1c5cccc1Cl.c14ccc6cc1.C2(=O)C3.C6(N)=O.N25.O34 |
CC(C)(C)OC(=O)Nc1ncc2cc(N)ccc2n1 | 1285457 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][=N][C][=C][C][=C][Branch1][C][N][C][=C][C][Ring1][#Branch1][=N][Ring1][O] | c16ncc2cc(N)ccc2n1.CC5(C)C.C34=O.O35.N46 |
CC(=O)c1ccc(NC(=O)c2cc3c([nH]c2=O)CC(C)CC3=O)cc1 | 1699620 | [C][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][O][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch1][NH1][C][Ring1][=Branch1][=O][C][C][Branch1][C][C][C][C][Ring1][#Branch2][=O][C][=C][Ring2][Ring1][=Branch1] | c17cc2c([nH]c1=O)CC(C)CC2=O.c16ccc5cc1.CC6=O.C47=O.N45 |
O=C1CN(c2cc3cc(C4CCCC4)ccc3cc2O)S(=O)(=O)N1 | 581165 | [O][=C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][C][Branch1][Branch2][C][C][C][C][C][Ring1][Branch1][=C][C][=C][Ring1][O][C][=C][Ring1][#C][O][S][=Branch1][C][=O][=Branch1][C][=O][N][Ring2][Ring1][#Branch1] | c15cc2cc6ccc2cc1O.O=C1CN5S(=O)(=O)N1.C16CCCC1 |
Cc1noc(C)c1CC(=O)Nc1cc(F)ccc1Cl | 1707966 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Cl] | c13cc(F)ccc1Cl.Cc1noc(C)c14.C4C2=O.N23 |
Cc1csc(NC(=O)NC2CCCC(C(F)(F)F)C2)n1 | 582151 | [C][C][=C][S][C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][C][C][C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][Ring1][#Branch2][=N][Ring2][Ring1][Ring1] | C16CCCC7C1.Cc1csc5n1.C7(F)(F)F.C34=O.N35.N46 |
COC(=O)Cn1cc(NC(=O)c2cccc(Cl)c2Cl)cn1 | 501056 | [C][O][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=N][Ring1][S] | c16cccc(Cl)c1Cl.n17cc5cn1.C3(=O)C7.C46=O.CO3.N45 |
CNS(=O)(=O)c1cc(C(=O)N(C)CC(F)(F)F)ccc1OC | 894339 | [C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][F][Branch1][C][F][F][=C][C][=C][Ring1][#C][O][C] | S5(=O)(=O)c1cc6ccc13.C4C(F)(F)F.C26=O.N24C.CN5.O3C |
COc1ccccc1CCCn1cccc(C)c1=O | 1557492 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][N][C][=C][C][=C][Branch1][C][C][C][Ring1][#Branch1][=O] | n13cccc(C)c1=O.c12ccccc14.C4CC3.CO2 |
CSc1ccc(C(=O)N(C)Cc2cccnc2)cc1 | 1577045 | [C][S][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][N][=C][Ring1][=Branch1][C][=C][Ring1][P] | c17ccc5cc1.c16cccnc1.C35=O.N34C.CS7.C46 |
COc1ccc(NC(=O)c2cnc(C)nc2N)cc1Cl | 1885939 | [C][O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][C][C][N][=C][Ring1][#Branch1][N][C][=C][Ring1][P][Cl] | c14ccc5cc1Cl.c16cnc(C)nc1N.C36=O.CO4.N35 |
Cn1c(CSc2ccccc2)cc(=O)n(C)c1=O | 212163 | [C][N][C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][S][=O] | Cn1c4cc(=O)n(C)c1=O.c15ccccc1.C34.S35 |
COC1(C)CC(N(C)C(=O)CNC(=O)c2ccc(C#N)cc2)C1(C)C | 1291106 | [C][O][C][Branch1][C][C][C][C][Branch2][Ring1][O][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][Ring2][Ring1][Branch1][Branch1][C][C][C] | C15(C)CC7C1(C)C.c18ccc(C#N)cc1.C3(=O)C6.N37C.C48=O.CO5.N46 |
COc1ccccc1[S+]([O-])CC(=O)NC1CCCCNC1=O | 1922521 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][S+1][Branch1][C][O-1][C][C][=Branch1][C][=O][N][C][C][C][C][C][N][C][Ring1][#Branch1][=O] | c13ccccc1[S+]([O-])CC2=O.C14CCCCNC1=O.CO3.N24 |
CN(Cc1ccccc1F)C(=O)COc1ccccc1C#N | 76158 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N] | c14ccccc1C#N.c16ccccc1F.C2(=O)C3.CN25.C56.O34 |
Cc1ccc(OCC(=O)Nc2cccc(-n3cnnc3)c2)cc1C | 1811760 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc6cc1C.c17cccc8c1.n18cnnc1.C5C4=O.O56.N47 |
O=C(c1ccoc1)N1CCC2OCCN(c3cccnc3)C2CC1 | 1517294 | [O][=C][Branch1][Branch2][C][C][=C][O][C][=Ring1][Branch1][N][C][C][C][O][C][C][N][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Ring1][N][C][C][Ring1][P] | N14CCC2OCCN5C2CC1.c15cccnc1.c16ccoc1.O=C46 |
Cc1ccn(-c2ccc(NC3CC4CCC3O4)nn2)n1 | 1343564 | [C][C][C][=C][N][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][=N][N][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][N][=N][Ring1][=C][N][=Ring2][Ring1][Ring1] | c17ccc5nn1.C16CC2CCC1O2.Cc1ccn7n1.N56 |
O=C(Nc1c[nH]cc(Br)c1=O)c1cc[nH]c(=O)c1 | 1737081 | [O][=C][Branch1][=C][N][C][=C][NH1][C][=C][Branch1][C][Br][C][Ring1][#Branch1][=O][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1] | c13c[nH]cc(Br)c1=O.c14cc[nH]c(=O)c1.O=C24.N23 |
CCCN(C(=O)Cn1cnnn1)C1CCc2ccccc2C1 | 1579540 | [C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#Branch2] | C15CCc2ccccc2C1.n16cnnn1.C3(=O)C6.CCC4.N345 |
CCS(=O)(=O)N1CCN(CCOc2ccccc2Cl)CC1 | 740939 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][N][Branch1][=N][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][C][Ring1][S] | N16CCN5CC1.c14ccccc1Cl.CCS6(=O)=O.C5C3.O34 |
C=CCN1C(=O)C(O)(CC(=O)c2ccccn2)c2ccccc21 | 4765 | [C][=C][C][N][C][=Branch1][C][=O][C][Branch1][C][O][Branch1][=C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring2][Ring1][Ring2] | C=CCN1C(=O)C(O)(CC3=O)c2ccccc21.c13ccccn1 |
Cc1ccc(CCNC(=O)N2CCC(c3nc(C)no3)CC2)c(C)c1 | 856822 | [C][C][=C][C][=C][Branch2][Ring1][N][C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][=N][C][Branch1][C][C][=N][O][Ring1][=Branch1][C][C][Ring1][N][C][Branch1][C][C][=C][Ring2][Ring1][Branch2] | Cc1ccc7c(C)c1.N15CCC8CC1.c18nc(C)no1.C7C6.C45=O.N46 |
CC(=O)NCCc1ccc(C(=O)COc2cccc(C#N)c2)cc1 | 267508 | [C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2][C][=C][Ring2][Ring1][C] | c15cccc(C#N)c1.c18ccc7cc1.C7(=O)C4.CC3=O.C6C8.N36.O45 |
CCOC(=O)c1cccc(NC(=O)CNC(=O)c2ccsc2)c1 | 910312 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=C][Ring2][Ring1][C] | c19cccc8c1.c1%10ccsc1.C4(=O)C7.C39=O.C5%10=O.CC6.O36.N48.N57 |
Cc1nc(NC(=O)c2ccc(F)cc2N)sc1C | 1675903 | [C][C][N][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][S][C][=Ring1][S][C] | c15ccc(F)cc1N.Cc1nc4sc1C.C35=O.N34 |
COc1ccc(S(=O)(=O)NCC2CCOC2)cc1C | 647948 | [C][O][C][=C][C][=C][Branch1][P][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][=C][Ring1][S][C] | c13ccc(S5(=O)=O)cc1C.C16CCOC1.CO3.N45.C46 |
COc1ccc(C)cc1CCNC(=O)NCc1cccc(C#N)c1 | 832386 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c14ccc(C)cc17.c18cccc(C#N)c1.C7C5.C23=O.CO4.N25.N36.C68 |
O=C(Nc1ccc(-c2ccc3nncn3n2)cc1)C1CCCC1 | 90309 | [O][=C][Branch2][Ring1][=Branch2][N][C][=C][C][=C][Branch1][=C][C][C][=C][C][=N][N][=C][N][Ring1][Branch1][N][=Ring1][=Branch2][C][=C][Ring1][#C][C][C][C][C][C][Ring1][Branch1] | c17ccc2nncn2n1.c15ccc7cc1.C16CCCC1.O=C46.N45 |
CC1CCCC(NC(=O)c2cnn(C(C)(C)C)c2)C1C | 660008 | [C][C][C][C][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][C][=Ring1][=Branch2][C][Ring2][Ring1][C][C] | CC1CCCC4C1C.c15cnn6c1.C6(C)(C)C.C35=O.N34 |
O=C(COc1ccc2c(c1)CCC2)N1CCCC1Cn1cccn1 | 956199 | [O][=C][Branch2][Ring1][C][C][O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][C][Ring1][=Branch1][N][C][C][C][C][Ring1][Branch1][C][N][C][=C][C][=N][Ring1][Branch1] | c15ccc2c(c1)CCC2.N13CCCC17.n16cccn1.O=C3C4.O45.C67 |
COc1cccc(Oc2ccc(NC(=O)N(C)C(C)CC#N)cc2)c1 | 1290525 | [C][O][C][=C][C][=C][C][Branch2][Ring1][N][O][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][C][#N][C][=C][Ring1][S][=C][Ring2][Ring1][#Branch1] | c15cccc6c1.c17ccc9cc1.C8(C)CC#N.C34=O.N48C.CO5.O67.N39 |
CC(Sc1ccc(Cl)cc1)C(=O)NCc1cccnc1 | 30237 | [C][C][Branch1][=N][S][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | c16ccc(Cl)cc1.c15cccnc1.CC4C2=O.S46.N23.C35 |
O=C(CCC(=O)c1ccccc1)NCCc1nnc2n1CCCCC2 | 747782 | [O][=C][Branch1][#C][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][C][C][Ring1][#Branch1] | c16nnc2n1CCCCC2.O=C3CCC5=O.c15ccccc1.C4C6.N34 |
O=C(NCc1ccccc1F)c1cccc(Cn2cc(Cl)cn2)c1 | 1591449 | [O][=C][Branch1][N][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][C][Branch1][N][C][N][C][=C][Branch1][C][Cl][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c17ccccc1F.c15cccc8c1.n16cc(Cl)cn1.O=C35.N34.C47.C68 |
COCC(NC(=O)c1ccc(Br)cc1C)C(N)=O | 1325936 | [C][O][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][C][Branch1][C][N][=O] | c15ccc(Br)cc1C.C3C4C(N)=O.C25=O.CO3.N24 |
Cc1nn(C)c(C)c1-c1cc(C(=O)NCC2CCCC(C)C2)[nH]n1 | 1571207 | [C][C][=N][N][Branch1][C][C][C][Branch1][C][C][=C][Ring1][#Branch1][C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][NH1][N][=Ring1][S] | Cc1nn(C)c(C)c17.C16CCCC(C)C1.c17cc5[nH]n1.C35=O.N34.C46 |
COc1cc(NC(=O)c2cnc(N3CCCC3)nc2C)cc(OC)c1 | 281320 | [C][O][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][N][=C][Ring1][O][C][=C][C][Branch1][Ring1][O][C][=C][Ring2][Ring1][#Branch1] | c15cc6cc8c1.c19cnc7nc1C.N17CCCC1.C49=O.CO5.N48.O6C |
C=CCNC(=O)c1ccc(NC(=O)N2CCCC2CO)cc1 | 1201577 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][O][C][=C][Ring1][S] | c18ccc7cc1.N15CCCC19.C=CC6.C38=O.C45=O.N36.N47.C9O |
Cn1ccnc1C(=O)NC1CN(Cc2ccccn2)C2CCCOC12 | 1492104 | [C][N][C][=C][N][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][C][O][C][Ring1][S][Ring1][=Branch1] | C15CN4C2CCCOC12.Cn1ccnc16.c17ccccn1.C36=O.N35.C47 |
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