SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
Cc1ccc(Cn2nccc2NC(=O)Cc2ccc(C)s2)o1 | 1578736 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch1][C][C][S][Ring1][=Branch1][O][Ring2][Ring1][Branch1] | Cc1ccc6o1.n15nccc14.c17ccc(C)s1.C3(=O)C7.C56.N34 |
O=C(CCNCC(F)(F)F)N1CCCC(n2cccn2)C1 | 1869093 | [O][=C][Branch1][=N][C][C][N][C][C][Branch1][C][F][Branch1][C][F][F][N][C][C][C][C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Ring1][O] | N13CCCC6C1.O=C3CC4.C5C(F)(F)F.n16cccn1.N45 |
CCOc1ccc(NC(=O)C(CC)OCC)cc1Cl | 780743 | [C][C][O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][Ring1][C][C][O][C][C][C][=C][Ring1][#C][Cl] | c16ccc7cc1Cl.C2(=O)C4CC.CC3.O36.N27.O45.C5C |
C=CCn1c(SCC(=O)Nc2cc(C)ccc2C)nnc1C1CC1 | 1613750 | [C][=C][C][N][C][Branch2][Ring1][Ring2][S][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][C][=N][N][=C][Ring2][Ring1][C][C][C][C][Ring1][Ring1] | c15cc(C)ccc1C.n16c7nnc18.C4C3=O.C=CC6.C18CC1.S47.N35 |
O=C(COc1ccccc1F)NCCn1ccc(-c2cccs2)n1 | 1499826 | [O][=C][Branch1][N][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][N][C][C][N][C][=C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][=N][Ring1][#Branch2] | c15ccccc1F.n17ccc8n1.c18cccs1.O=C3C4.C6C7.O45.N36 |
Cc1nc(CN(C)C(=O)Cc2c[nH]c3ccccc23)cs1 | 595840 | [C][C][=N][C][Branch2][Ring1][Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][=C][S][Ring2][Ring1][Ring2] | c17c[nH]c2ccccc12.Cc1nc6cs1.C4(=O)C7.N45C.C56 |
Cc1onc(-c2ccccc2)c1CNC(=O)C1CCCCC1 | 6137 | [C][C][O][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1] | Cc1onc7c16.c17ccccc1.C15CCCCC1.C35=O.C46.N34 |
CC(=O)Nc1ccc(C#CCNC(=O)c2ccccc2)cc1 | 1753861 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][P][C][#C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc(C#CC5)cc1.c17ccccc1.CC3=O.C47=O.N36.N45 |
CCCCCC(=O)Nc1ccc2c(c1)OCCCO2 | 361511 | [C][C][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][C][O][Ring1][Branch2] | c14ccc2c(c1)OCCCO2.CCCCCC3=O.N34 |
COc1ccc(OCn2nc(N)cc2C)c(Cl)c1 | 56803 | [C][O][C][=C][C][=C][Branch1][=C][O][C][N][N][=C][Branch1][C][N][C][=C][Ring1][=Branch1][C][C][Branch1][C][Cl][=C][Ring1][S] | c13ccc4c(Cl)c1.n15nc(N)cc1C.O4C5.CO3 |
CCCc1cc(=O)[nH]c(-n2nc(C3CC3)cc2NC(=O)COC)n1 | 1609294 | [C][C][C][C][=C][C][=Branch1][C][=O][NH1][C][Branch2][Ring1][#Branch1][N][N][=C][Branch1][=Branch1][C][C][C][Ring1][Ring1][C][=C][Ring1][Branch2][N][C][=Branch1][C][=O][C][O][C][=N][Ring2][Ring1][Branch1] | c17cc(=O)[nH]c8n1.n18nc9cc16.C4(=O)C5.CCC7.C19CC1.N46.O5C |
Cc1sc(-n2cnnn2)c(C(=O)Nc2ccccc2F)c1C | 599782 | [C][C][S][C][Branch1][Branch2][N][C][=N][N][=N][Ring1][Branch1][=C][Branch1][#C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Ring2][Ring1][Ring2][C] | Cc1sc6c5c1C.c14ccccc1F.n16cnnn1.C35=O.N34 |
CN(CC(=O)Nc1cc(Cl)c(N)c(Cl)c1)S(C)(=O)=O | 691496 | [C][N][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][N][C][Branch1][C][Cl][=C][Ring1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O] | c15cc(Cl)c(N)c(Cl)c1.C3C2=O.S4(C)(=O)=O.CN34.N25 |
CCNC(=O)C1CCCN(C(=O)CCSc2ccccn2)C1 | 1297571 | [C][C][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=N][Ring1][=Branch1][C][Ring1][P] | C17CCCN4C1.c18ccccn1.C4(=O)CC6.C37=O.CC5.N35.S68 |
CCC(C)N(CCO)S(=O)(=O)c1ccc(F)cc1 | 1125401 | [C][C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | S4(=O)(=O)c1ccc(F)cc1.CCC2C.N234.C3CO |
CCN(CC)C(=O)Nc1cccc(-c2nccs2)c1 | 656922 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][C][=N][C][=C][S][Ring1][Branch1][=C][Ring1][O] | c17cccc8c1.c18nccs1.N356.C34=O.CC5.C6C.N47 |
COC(=O)c1c(C)[nH]c(C(=O)COC(=O)c2ccsc2)c1C | 201393 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][NH1][C][Branch2][Ring1][C][C][=Branch1][C][=O][C][O][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][=C][Ring1][P][C] | c17c(C)[nH]c6c1C.c18ccsc1.C6(=O)C5.C37=O.C48=O.CO3.O45 |
CC(c1ccc(Cl)cc1)N(C)C(=O)C1CC(=O)N(C)C1 | 1098180 | [C][C][Branch1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1] | c15ccc(Cl)cc1.C14CC(=O)N(C)C1.CC35.N23C.C24=O |
O=C(Nc1ccc(-n2cncn2)cc1)c1cc2ccccc2c(=O)[nH]1 | 408292 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][NH1][Ring1][O] | c15cc2ccccc2c(=O)[nH]1.c14ccc6cc1.n16cncn1.O=C35.N34 |
COc1ccc(C(C)COC(=O)C2CCC(C(N)=O)CC2)cc1 | 1918078 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][Branch1][C][C][C][O][C][=Branch1][C][=O][C][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][C][=C][Ring2][Ring1][Branch1] | c15ccc8cc1.C16CCC7CC1.C8(C)C4.C36=O.C7(N)=O.CO5.O34 |
CN(CCOCC1CC1)C(=O)Nc1cnc(C(C)(C)C)nc1 | 1730021 | [C][N][Branch1][#Branch2][C][C][O][C][C][C][C][Ring1][Ring1][C][=Branch1][C][=O][N][C][=C][N][=C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][N][=C][Ring1][#Branch2] | c17cnc8nc1.C8(C)(C)C.CN26.C6C4.C19CC1.C23=O.O45.C59.N37 |
O=c1ccccn1CCc1nc(-c2cccc(Cl)c2)no1 | 1702648 | [O][=C][C][=C][C][=C][N][Ring1][=Branch1][C][C][C][=N][C][Branch1][N][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=N][O][Ring1][N] | O=c1ccccn13.c15cccc(Cl)c1.c14nc5no1.C3C4 |
CCNC(C)(C(N)=O)c1ccccc1C(F)(F)F | 489874 | [C][C][N][C][Branch1][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F] | c14ccccc15.C34(C)C(N)=O.C5(F)(F)F.CC2.N23 |
Cc1cc(C(=O)NCC2(c3cccs3)CC2)no1 | 507764 | [C][C][=C][C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][Branch2][=N][O][Ring1][P] | Cc1cc6no1.c18cccs1.C178CC1.C46=O.N45.C57 |
Cc1ccc(NC(=O)c2cnn(-c3ccc(F)cc3)n2)nc1 | 1177490 | [C][C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][=N][N][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][=Ring1][N][N][=C][Ring2][Ring1][Branch1] | Cc1ccc5nc1.c17ccc(F)cc1.c16cnn7n1.C46=O.N45 |
O=C(NC1CC1)C1CN(Cc2cccn2-c2nccs2)CCN1 | 1005539 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][C][N][Branch1][S][C][C][=C][C][=C][N][Ring1][Branch1][C][=N][C][=C][S][Ring1][Branch1][C][C][N][Ring1][P] | C16CN4CCN1.c17cccn18.c18nccs1.O=C36.C15CC1.N35.C47 |
Cc1ccc(NC(=O)CCC(O)c2ccc(F)cc2)c(C)c1 | 1838301 | [C][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Branch1][C][C][=C][Ring2][Ring1][Branch1] | Cc1ccc4c(C)c1.C3(=O)CCC5O.c15ccc(F)cc1.N34 |
CC1(CNC(=O)N2CCC(N3CCCC3=O)CC2)CCCC1 | 904297 | [C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][N][C][C][C][C][Ring1][Branch1][=O][C][C][Ring1][N][C][C][C][C][Ring2][Ring1][Branch1] | N15CCC8CC1.CC17CCCC1.N18CCCC1=O.C45=O.C67.N46 |
Cc1ccc(-n2ncc3c2NC(=O)CC3c2ccc(F)cc2F)cc1 | 877517 | [C][C][=C][C][=C][Branch2][Ring1][=N][N][N][=C][C][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][Ring1][#Branch1][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Branch2] | n14ncc2c1NC(=O)CC2c1ccc(F)cc1F.Cc1ccc4cc1 |
CC(NC(=O)NCc1ccccc1Cn1ccnc1)c1ccco1 | 603109 | [C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][O][Ring1][Branch1] | c18ccccc19.n16ccnc1.c17ccco1.CC47.C23=O.N24.N35.C58.C69 |
O=C(c1cc[nH]c(=O)c1)N1CCc2ccc(F)cc21 | 1273804 | [O][=C][Branch1][N][C][C][=C][NH1][C][=Branch1][C][=O][C][=Ring1][#Branch1][N][C][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][Ring1][#Branch2] | N13CCc2ccc(F)cc21.c14cc[nH]c(=O)c1.O=C34 |
CCC(CC)NC(=O)C(C)Sc1nnc2cc(C)nc(C)n12 | 447075 | [C][C][C][Branch1][Ring1][C][C][N][C][=Branch1][C][=O][C][Branch1][C][C][S][C][=N][N][=C][C][=C][Branch1][C][C][N][=C][Branch1][C][C][N][Ring1][O][Ring1][Branch2] | c16nnc2cc(C)nc(C)n12.CCC4CC.C3(=O)C5C.N34.S56 |
CC(C)N(CCO)C(=O)C1CCc2ccccc2N1 | 570382 | [C][C][Branch1][C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][#Branch2] | C16CCc2ccccc2N1.CC4C.N345.C5CO.C36=O |
COCCNC(=O)N(C)Cc1ccc(OC)c(F)c1 | 657390 | [C][O][C][C][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][C][F][=C][Ring1][=Branch2] | c18ccc5c(F)c1.C4C6.C23=O.N37C.CO4.N26.C78.O5C |
Cc1cc(C(=O)Nc2ncc(Cc3ccc(C#N)cc3)s2)[nH]n1 | 1566775 | [C][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=N][C][=C][Branch1][=C][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][S][Ring1][=C][NH1][N][=Ring2][Ring1][=Branch1] | c18ccc(C#N)cc1.Cc1cc6[nH]n1.c15ncc7s1.C46=O.N45.C78 |
CC(C)OCc1cccc(NC(=O)c2cn3cccnc3n2)c1 | 854440 | [C][C][Branch1][C][C][O][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][=C][N][C][=C][C][=N][C][Ring1][=Branch1][=N][Ring1][=Branch2][=C][Ring2][Ring1][C] | c18cn2cccnc2n1.c19cccc7c1.CC5C.C48=O.O56.C69.N47 |
C=CCn1c(C)nnc1SCC(O)c1ccccc1Cl | 1708841 | [C][=C][C][N][C][Branch1][C][C][=N][N][=C][Ring1][=Branch1][S][C][C][Branch1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl] | n13c5nnc1C.c14ccccc1Cl.C2C4O.C=CC3.S25 |
CCCN(Cc1ccccc1)C(=O)c1ccc(S(C)(=O)=O)cc1 | 610691 | [C][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring1][#Branch2] | c15ccc(S(C)(=O)=O)cc1.c16ccccc1.CCC3.N234.C25=O.C46 |
Cc1cc(Cl)ccc1OC(=O)CCn1cnc2c(cnn2C)c1=O | 212986 | [C][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][O][C][=Branch1][C][=O][C][C][N][C][=N][C][=C][Branch1][#Branch1][C][=N][N][Ring1][Branch1][C][C][Ring1][#Branch2][=O] | n15cnc2c(cnn2C)c1=O.Cc1cc(Cl)ccc14.C3(=O)CC5.O34 |
O=C(NCCC(O)c1cccs1)C1(c2cccs2)CC1 | 1145563 | [O][=C][Branch1][#C][N][C][C][C][Branch1][C][O][C][=C][C][=C][S][Ring1][Branch1][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][C][C][Ring1][Branch2] | C4CC6O.c16cccs1.c17cccs1.C157CC1.O=C35.N34 |
C#CCN1CCN(C(=O)C2CCOc3ccccc32)CC1 | 1156659 | [C][#C][C][N][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C4(=O)C1CCOc2ccccc21.N15CCN4CC1.C#CC5 |
Cc1cc(NC(=O)C(C)(C)C)sc1C(=O)N(C)C1CC1 | 674055 | [C][C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][Branch1][C][C][Branch1][C][C][C][S][C][=Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][C][Ring1][Ring1] | Cc1cc4sc16.C2(=O)C(C)(C)C.C36=O.N35C.C15CC1.N24 |
COC(=O)CC(NC(=O)c1ccncc1)c1ccc(SC)cc1 | 949440 | [C][O][C][=Branch1][C][=O][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][C][=C][Branch1][Ring1][S][C][C][=C][Ring1][Branch2] | c16ccc7cc1.C2(=O)CC46.c15ccncc1.C35=O.CO2.N34.S7C |
COCCNC(=O)Nc1ccc(Br)cc1Cl | 584138 | [C][O][C][C][N][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][Cl] | c16ccc(Br)cc1Cl.C4C5.C23=O.CO4.N25.N36 |
Cc1cc(NC(=O)Cc2cccc(F)c2F)sn1 | 1730063 | [C][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][F][S][N][=Ring1][P] | c15cccc(F)c1F.Cc1cc4sn1.C3(=O)C5.N34 |
Cc1ccc(C(=O)c2ccccc2C(=O)Nc2cn[nH]c2)cc1C | 1057489 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][Ring2][Ring1][=Branch1][C] | Cc1ccc5cc1C.c16ccccc17.c14cn[nH]c1.C56=O.C37=O.N34 |
Nc1cc(Cl)ccc1S(=O)(=O)N1CCc2ccccc21 | 1796766 | [N][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2] | Nc1cc(Cl)ccc1S3(=O)=O.N13CCc2ccccc21 |
CS(=O)(=O)c1ccc(C(=O)OCCOc2ccccc2F)cc1 | 164368 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][Ring2][Ring1][Ring1] | CS(=O)(=O)c1ccc7cc1.c16ccccc1F.C37=O.C4C5.O34.O56 |
Cc1ccc(-c2noc(C(=O)Nc3ncccn3)c2N)cc1 | 1140885 | [C][C][=C][C][=C][Branch2][Ring1][Branch2][C][=N][O][C][Branch1][=C][C][=Branch1][C][=O][N][C][=N][C][=C][C][=N][Ring1][=Branch1][=C][Ring1][=C][N][C][=C][Ring2][Ring1][Branch1] | Cc1ccc7cc1.c17noc6c1N.c15ncccn1.C46=O.N45 |
CCCc1cc(C(=O)N2CCN(c3ncccn3)CC2)[nH]n1 | 406649 | [C][C][C][C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][N][Branch1][=Branch2][C][=N][C][=C][C][=N][Ring1][=Branch1][C][C][Ring1][N][NH1][N][=Ring2][Ring1][Ring1] | N14CCN5CC1.c17cc6[nH]n1.c15ncccn1.CCC7.C46=O |
Cc1cccc2c(CC(=O)N3CC(C)C(N4CCOCC4)C3)c[nH]c12 | 1105808 | [C][C][=C][C][=C][C][C][Branch2][Ring1][#Branch2][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][C][Ring1][N][=C][NH1][C][Ring2][Ring1][Branch2][=Ring2][Ring1][Ring2] | Cc1cccc2c7c[nH]c12.N15CC6C(C)C1.N16CCOCC1.C7C5=O |
CCOc1ccccc1OCCCC(=O)N1CCCCC1C | 716165 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C] | c15ccccc16.N12CCCCC1C.C4CCC2=O.CC3.O35.O46 |
Cc1c(C(=O)Nc2cccn(C)c2=O)cnn1-c1ccccc1F | 1702465 | [C][C][=C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][N][Branch1][C][C][C][Ring1][#Branch1][=O][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14cccn(C)c1=O.Cc1c5cnn16.c16ccccc1F.C35=O.N34 |
CN(C(=O)CN1CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1 | 1877698 | [C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N][C][=C][C][=C][C][=C][Ring1][=Branch1] | N16CCN4CC1.c17ccccc1.C3(=O)C6.C5(C)(C)C.CN37.C24=O.O25 |
COc1ccc2[nH]cc(S(=O)(=O)c3ccc(C#N)cc3)c(=O)c2c1 | 282231 | [C][O][C][=C][C][=C][NH1][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=Branch1][C][=O][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c14ccc2[nH]cc(S(=O)(=O)c3ccc(C#N)cc3)c(=O)c2c1.CO4 |
Cc1ccccc1Cn1cnc2oc(-c3ccncc3)nc2c1=O | 46697 | [C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=N][C][O][C][Branch1][=Branch2][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=Ring1][O][C][Ring1][#C][=O] | n14cnc2oc6nc2c1=O.Cc1ccccc15.c16ccncc1.C45 |
Cc1nc2ccc(NC(=O)CCSc3nnnn3C)cc2o1 | 1228781 | [C][C][=N][C][=C][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][Branch1] | Cc1nc2ccc6cc2o1.c17nnnn1C.C4(=O)CC5.N46.S57 |
Cc1sc(=O)n(CC(=O)Nc2cccc3c2CCCC3)c1C | 754794 | [C][C][S][C][=Branch1][C][=O][N][Branch2][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][C][C][Ring1][=Branch1][C][=Ring2][Ring1][Ring2][C] | c15cccc2c1CCCC2.Cc1sc(=O)n6c1C.C6C4=O.N45 |
NC(=O)c1cccc(OCc2ccc(Cl)c3cccnc23)c1 | 745785 | [N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring2][O][C][C][=C][C][=C][Branch1][C][Cl][C][=C][C][=C][N][=C][Ring1][O][Ring1][=Branch1][=C][Ring2][Ring1][Ring1] | c17ccc(Cl)c2cccnc12.c16cccc5c1.NC6=O.O45.C47 |
CC(C)CNC(=O)c1ccccc1NC(=O)C1CC(=O)N(C)C1 | 618138 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1] | c17ccccc15.C16CC(=O)N(C)C1.CC(C)C4.C27=O.C36=O.N24.N35 |
Cn1nc2n(c1=O)CCN(CC#Cc1ccc(F)cc1)C2 | 1397256 | [C][N][N][=C][N][Branch1][Branch1][C][Ring1][Branch1][=O][C][C][N][Branch1][#C][C][C][#C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring2][Ring1][C] | Cn1nc2n(c1=O)CCN3C2.C3C#Cc1ccc(F)cc1 |
Cn1ccc(C(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)c1 | 1642956 | [C][N][C][=C][C][Branch2][Ring1][N][C][=Branch1][C][=O][C][N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Branch1][C][Cl][C][Ring1][O][=O][=C][Ring2][Ring1][Ring2] | n14cc5cc(Cl)c1=O.Cn1ccc3c1.C3(=O)C4.C5(F)(F)F |
CCSc1ccc(NC(=O)NCC(=O)NCc2ccco2)cn1 | 816324 | [C][C][S][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1][C][=N][Ring2][Ring1][Ring2] | c1%11ccc9cn1.c1%10ccco1.C6C5=O.C34=O.CC8.S8%11.N39.N46.N57.C7%10 |
Cc1ccc(=O)n(CC(=O)Nc2nccs2)n1 | 592461 | [C][C][C][=C][C][=Branch1][C][=O][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][=N][C][=C][S][Ring1][Branch1][N][=Ring1][S] | Cc1ccc(=O)n5n1.c14nccs1.C5C3=O.N34 |
CCOC(=O)N1CCN(C(=O)Nc2ccc3c(c2)nc(C)n3C)CC1 | 286267 | [C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][=C][Branch1][C][C][N][Ring1][#Branch1][C][C][C][Ring2][Ring1][Ring2] | c19ccc2c(c1)nc(C)n2C.N15CCN6CC1.C45=O.C67=O.CC8.O48.N79 |
Cc1noc(C2CC3OCCC3N(C(=O)c3ccc(C)o3)C2)n1 | 1492344 | [C][C][=N][O][C][Branch2][Ring1][=C][C][C][C][O][C][C][C][Ring1][Branch1][N][Branch1][#C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][O][Ring1][=Branch1][C][Ring1][P][=N][Ring2][Ring1][=Branch1] | C16CC2OCCC2N4C1.Cc1noc6n1.c15ccc(C)o1.C45=O |
O=S(=O)(NC1CCC(O)CC1)c1cc(Cl)cc(Cl)c1 | 458084 | [O][=S][=Branch1][C][=O][Branch1][=N][N][C][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1][C][=C][C][Branch1][C][Cl][=C][C][Branch1][C][Cl][=C][Ring1][Branch2] | O=S2(=O)c1cc(Cl)cc(Cl)c1.C13CCC(O)CC1.N23 |
COc1cc(C)c(S(=O)(=O)Nc2ccc(C)cc2)cc1OC | 389215 | [C][O][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][C] | c13cc(C)c(S5(=O)=O)cc14.c16ccc(C)cc1.CO3.N56.O4C |
CC(C)S(=O)(=O)c1ccc(-c2cc(N)n[nH]2)cc1 | 1247651 | [C][C][Branch1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][C][=C][C][Branch1][C][N][=N][NH1][Ring1][=Branch1][C][=C][Ring1][N] | CC(C)S(=O)(=O)c1ccc3cc1.c13cc(N)n[nH]1 |
CCCC(=O)Nc1cccc(NCC(=O)NCC)c1 | 897209 | [C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][#Branch2][N][C][C][=Branch1][C][=O][N][C][C][=C][Ring1][=N] | c16cccc7c1.CCCC2=O.C4C3=O.N26.N47.N35.C5C |
CCOC(=O)C(C)Nc1cccc(C(C)OC)c1 | 1226027 | [C][C][O][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=C][C][=C][C][Branch1][#Branch1][C][Branch1][C][C][O][C][=C][Ring1][#Branch2] | c16cccc7c1.C2(=O)C5C.C47C.CC3.O23.N56.O4C |
COC(=O)c1ccc(C(C)NC(=O)OC(C)(C)C)cc1 | 1474575 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][Ring1][C][Branch1][C][C][N][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring1][S] | c17ccc8cc1.C5(C)(C)C.C27=O.C68C.C34=O.CO2.N46.O35 |
O=C(Cc1ccc(O)cc1)N1CCCC1c1nc2ccccc2s1 | 1577972 | [O][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][O][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.c14ccc(O)cc1.N13CCCC15.O=C3C4 |
CC(Oc1cccc(Cl)c1Cl)C(=O)N(C)CC(N)=O | 1659580 | [C][C][Branch1][=C][O][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][N][Branch1][C][C][C][C][Branch1][C][N][=O] | c14cccc(Cl)c1Cl.CC3C2=O.C5C(N)=O.N25C.O34 |
Cc1nc2ccccc2c(C)c1CC(=O)NCc1cccnc1 | 294103 | [C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1] | Cc1nc2ccccc2c(C)c15.c16cccnc1.C5C3=O.N34.C46 |
O=C1Cc2cc(C(O)c3ccco3)cc(Cl)c2N1 | 799803 | [O][=C][C][C][=C][C][Branch1][N][C][Branch1][C][O][C][=C][C][=C][O][Ring1][Branch1][=C][C][Branch1][C][Cl][=C][Ring1][=C][N][Ring1][P] | O=C1Cc2cc5cc(Cl)c2N1.c14ccco1.C45O |
COc1ccc(N(C(C)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1 | 69662 | [C][O][C][=C][C][=C][Branch2][Ring1][=C][N][Branch2][Ring1][C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][C][C][Branch1][C][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][=C][Ring2][Ring1][Ring2] | c13ccc7cc1.C4(C)C2=O.C5(C)(C)C.S6(C)(=O)=O.N467.CO3.N25 |
Cn1c(=O)oc2cc(NC(=O)C3CC3c3cccc(Cl)c3)ccc21 | 1194159 | [C][N][C][=Branch1][C][=O][O][C][=C][C][Branch2][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][C][=C][C][Branch1][C][Cl][=C][Ring1][#Branch1][=C][C][=C][Ring2][Ring1][Ring1][Ring2][Ring1][#Branch1] | Cn1c(=O)oc2cc5ccc21.c17cccc(Cl)c1.C16CC17.C46=O.N45 |
CN(C)C(=O)Cn1cc(C(=O)N(C)c2ccc(F)c(F)c2)nn1 | 777990 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][N][=N][Ring1][P] | c15ccc(F)c(F)c1.n17cc6nn1.C3(=O)C7.CN3C.C46=O.N45C |
COCCn1cc(NC(=O)NCc2noc(C(C)(C)C)n2)cn1 | 1697793 | [C][O][C][C][N][C][=C][Branch2][Ring1][=Branch2][N][C][=Branch1][C][=O][N][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][=N][Ring2][Ring1][Ring1] | n18cc7cn1.c19noc%10n1.C%10(C)(C)C.C5C8.C34=O.CO5.N37.N46.C69 |
CCCN(CCC)C(=O)c1cn(C(C)C)c2cccc(N)c2c1=O | 842787 | [C][C][C][N][Branch1][Ring2][C][C][C][C][=Branch1][C][=O][C][=C][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1][C][Ring1][=C][=O] | c16cn7c2cccc(N)c2c1=O.CCC4.N345.C5CC.C36=O.C7(C)C |
CCCC(=O)Nc1sc2c(c1C(=O)OC)CCC2 | 1769761 | [C][C][C][C][=Branch1][C][=O][N][C][S][C][=C][Branch1][#Branch2][C][=Ring1][Branch1][C][=Branch1][C][=O][O][C][C][C][C][Ring1][#Branch2] | c15sc2c(c16)CCC2.CCCC4=O.C36=O.N45.O3C |
c1ccc(N2CCN(c3nnnn3-c3ccccc3)CC2)cc1 | 5876 | [C][=C][C][=C][Branch2][Ring1][#Branch2][N][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P][C][=C][Ring2][Ring1][#Branch1] | N15CCN4CC1.c1ccc5cc1.c14nnnn16.c16ccccc1 |
O=C(Nc1ccc2c(c1)COC2)C1Cc2cc(F)ccc2O1 | 1421872 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][O][C][Ring1][=Branch1][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][O][Ring1][#Branch2] | C15Cc2cc(F)ccc2O1.c14ccc2c(c1)COC2.O=C35.N34 |
Cc1cc(C(=O)OCCc2scnc2C)c2c(C)nn(C)c2n1 | 1843556 | [C][C][=C][C][Branch1][S][C][=Branch1][C][=O][O][C][C][C][S][C][=N][C][=Ring1][Branch1][C][=C][C][Branch1][C][C][=N][N][Branch1][C][C][C][Ring1][#Branch1][=N][Ring2][Ring1][=Branch1] | Cc1cc5c2c(C)nn(C)c2n1.c16scnc1C.C35=O.C4C6.O34 |
O=C(c1csc(-c2cccnc2)n1)N1CCOCC(O)C1 | 1159958 | [O][=C][Branch2][Ring1][C][C][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring1][O][N][C][C][O][C][C][Branch1][C][O][C][Ring1][Branch2] | N13CCOCC(O)C1.c14csc5n1.c15cccnc1.O=C34 |
CCC(C)Oc1ccc(NC(=O)Nc2ccncc2)cc1 | 1670242 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][#C][N][C][=Branch1][C][=O][N][C][=C][C][=N][C][=C][Ring1][=Branch1][C][=C][Ring1][S] | c16ccc7cc1.c18ccncc1.CCC5C.C34=O.O56.N37.N48 |
COc1ccc2nc(C(=O)C(C#N)c3ccc(F)cn3)ccc2c1 | 1409050 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][Branch1][Ring1][C][#N][C][=C][C][=C][Branch1][C][F][C][=N][Ring1][#Branch1][C][=C][C][Ring2][Ring1][C][=C][Ring2][Ring1][=Branch1] | c14ccc2nc5ccc2c1.c16ccc(F)cn1.C5(=O)C6C#N.CO4 |
Cc1ccc(S(=O)(=O)NCC(=O)NC(C)C)c(N)c1 | 482842 | [C][C][=C][C][=C][Branch2][Ring1][Ring2][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][Branch1][C][N][=C][Ring2][Ring1][C] | Cc1ccc(S5(=O)=O)c(N)c1.C3C2=O.C4(C)C.N35.N24 |
COc1cc(C)ccc1OCCc1nc(CO)cs1 | 794328 | [C][O][C][=C][C][Branch1][C][C][=C][C][=C][Ring1][#Branch1][O][C][C][C][=N][C][Branch1][Ring1][C][O][=C][S][Ring1][#Branch1] | c13cc(C)ccc14.c15nc6cs1.C2C5.CO3.O24.C6O |
CCOc1ccc(-c2cc(C#N)c(=O)n(CC)n2)cc1Cl | 1143942 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][=C][Branch1][Ring1][C][#N][C][=Branch1][C][=O][N][Branch1][Ring1][C][C][N][=Ring1][O][C][=C][Ring1][P][Cl] | c16cc(C#N)c(=O)n5n1.c14ccc6cc1Cl.CC3.O34.C5C |
N#Cc1ccc(Cl)cc1NC(=O)CSc1nnc2ccccn12 | 58354 | [N][#C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][C][=C][C][=C][N][Ring1][=Branch2][Ring1][=Branch1] | N#Cc1ccc(Cl)cc15.c16nnc2ccccn12.C3(=O)C4.N35.S46 |
Nc1ccc(F)c(NC(=O)COc2ccccc2Br)c1 | 1618700 | [N][C][=C][C][=C][Branch1][C][F][C][Branch1][P][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=C][Ring2][Ring1][Ring1] | Nc1ccc(F)c6c1.c15ccccc1Br.C3(=O)C4.N36.O45 |
Cc1noc(COC(=O)c2ccc(N3CCCCC3=O)cc2)n1 | 396315 | [C][C][=N][O][C][Branch2][Ring1][#Branch2][C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch2][N][C][C][C][C][C][Ring1][=Branch1][=O][C][=C][Ring1][=N][=N][Ring2][Ring1][=Branch1] | c16ccc8cc1.N18CCCCC1=O.Cc1noc7n1.C46=O.C57.O45 |
Cc1ccc(CC(=O)NC(CC(F)(F)F)c2ccc(F)cc2)cn1 | 1412036 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][=N][Ring2][Ring1][#Branch1] | Cc1ccc5cn1.C46CC(F)(F)F.c16ccc(F)cc1.C5C3=O.N34 |
COc1ccc(OC(=O)C2CCCN(C(=O)NCC(C)C)C2)cc1 | 1178835 | [C][O][C][=C][C][=C][Branch2][Ring1][O][O][C][=Branch1][C][=O][C][C][C][C][N][Branch1][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][Ring1][=N][C][=C][Ring2][Ring1][=Branch1] | c16ccc7cc1.C19CCCN4C1.C8C(C)C.C39=O.C45=O.CO6.O37.N58 |
CCOc1ccc(C(=O)NC(Cc2ncc[nH]2)c2ccccc2)cc1 | 232784 | [C][C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][Branch1][=Branch2][C][C][=N][C][=C][NH1][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c15ccc7cc1.c19ccccc1.c18ncc[nH]1.C69C8.C37=O.CC4.O45.N36 |
Cc1ccc2c(c1)NC(=O)C(CC(=O)Nc1cccc(C(N)=O)c1)O2 | 544483 | [C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][Branch2][Ring1][=Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][=Branch1][C][Branch1][C][N][=O][=C][Ring1][=Branch2][O][Ring2][Ring1][Branch1] | Cc1ccc2c(c1)NC(=O)C6O2.c14cccc5c1.C6C3=O.C5(N)=O.N34 |
CC(C)CCCCNC(=O)N1CCN(C(=O)C2CCCO2)CC1 | 1167050 | [C][C][Branch1][C][C][C][C][C][C][N][C][=Branch1][C][=O][N][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][C][Ring1][=N] | CC(C)CCCC6.N14CCN5CC1.C17CCCO1.C34=O.C57=O.N36 |
CCc1nc(CC(=O)Nc2nc(C)c(C)s2)cs1 | 664293 | [C][C][C][=N][C][Branch2][Ring1][Ring2][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][C][C][=C][Branch1][C][C][S][Ring1][#Branch1][=C][S][Ring1][S] | c14nc(C)c(C)s1.c15nc6cs1.C6C3=O.CC5.N34 |
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