SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
O=C(Cc1nnc(-c2ccsc2)o1)Nc1ccc(F)cc1 | 870688 | [O][=C][Branch2][Ring1][C][C][C][=N][N][=C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][O][Ring1][#Branch2][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc(F)cc1.c15nnc6o1.c16ccsc1.O=C3C5.N34 |
O=C(NCc1ccc(F)cc1F)c1cn[nH]c1-c1ccccc1 | 1024012 | [O][=C][Branch1][#C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F][C][C][=N][NH1][C][=Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc1F.c14cn[nH]c16.c16ccccc1.O=C24.N23.C35 |
O=C(OCc1ccccc1Cl)c1csc(C2CCCO2)n1 | 1925406 | [O][=C][Branch1][N][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][C][=C][S][C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][=N][Ring1][#Branch2] | c16ccccc1Cl.c15csc7n1.C17CCCO1.O=C35.O34.C46 |
COC(=O)CNC(=O)C(N)c1ccc(C)c(F)c1 | 1262008 | [C][O][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][Branch1][C][N][C][=C][C][=C][Branch1][C][C][C][Branch1][C][F][=C][Ring1][Branch2] | c15ccc(C)c(F)c1.C3(=O)C5N.C2(=O)C4.CO2.N34 |
O=C(CNC(=O)N(CCO)C1CC1)Nc1ccc(Cl)cc1 | 1555940 | [O][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][N][Branch1][Ring2][C][C][O][C][C][C][Ring1][Ring1][N][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c17ccc(Cl)cc1.O=C2C5.C34=O.N468.C6CO.C18CC1.N35.N27 |
Cc1c(C(=O)Nc2ccccc2C#N)cnn1-c1ccccc1F | 1052124 | [C][C][=C][Branch1][S][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][#N][C][=N][N][Ring1][S][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | c14ccccc1C#N.Cc1c5cnn16.c16ccccc1F.C35=O.N34 |
COc1cc(-c2ccccc2)sc1C(=O)NCC(C)O | 1934956 | [C][O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][S][C][=Ring1][O][C][=Branch1][C][=O][N][C][C][Branch1][C][C][O] | c14cc7sc16.c17ccccc1.C5C(C)O.C36=O.CO4.N35 |
CN(CC1CCCC1)C(=O)NC1CCN(C(=O)c2ccoc2)CC1 | 826126 | [C][N][Branch1][=Branch2][C][C][C][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | C17CCN5CC1.C19CCCC1.c18ccoc1.CN36.C34=O.C58=O.C69.N47 |
COc1ccc(CNC(=O)CSc2nncs2)cn1 | 656451 | [C][O][C][=C][C][=C][Branch1][S][C][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][S][Ring1][Branch1][C][=N][Ring1][P] | c14ccc7cn1.c18nncs1.C3(=O)C6.CO4.C57.N35.S68 |
O=C(Oc1ccc(F)cc1)C1CCN(C(=O)c2ccoc2)CC1 | 398163 | [O][=C][Branch1][=N][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][N][Branch1][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][C][C][Ring1][=N] | c15ccc(F)cc1.C16CCN4CC1.c17ccoc1.O=C36.C47=O.O35 |
CC(C)(C)OC(=O)NCC1CCCN1C(=O)c1cnccn1 | 1237773 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][C][=N][Ring1][=Branch1] | C18CCCN14.c17cnccn1.CC5(C)C.C23=O.C47=O.O25.N36.C68 |
Cc1ccc(CNC(=O)N2CCC(C(N)=O)CC2)s1 | 579155 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2][S][Ring2][Ring1][C] | N14CCC6CC1.Cc1ccc7s1.C34=O.C6(N)=O.C57.N35 |
CCCn1cc(-c2ccc(Br)cc2)[nH]c1=O | 1534870 | [C][C][C][N][C][=C][Branch1][N][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][NH1][C][Ring1][N][=O] | n13cc4[nH]c1=O.c14ccc(Br)cc1.CCC3 |
CC(=O)NCc1ccc(-c2nc(-c3cccc(F)c3)sc2C)o1 | 1613841 | [C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][N][=C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][C][=Ring1][N][C][O][Ring2][Ring1][C] | c17nc8sc1C.c18cccc(F)c1.c16ccc7o1.CC4=O.N45.C56 |
O=C(c1cc2ccccc2[nH]1)N1CCN(Cc2ccccc2F)CC1 | 585374 | [O][=C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][N][C][C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][C][Ring1][=C] | c15cc2ccccc2[nH]1.N13CCN4CC1.c16ccccc1F.O=C35.C46 |
CC(=O)Nc1ccc(SCc2ccc(C#N)cc2)cc1 | 148765 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][S][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2][C][=C][Ring1][S] | c16ccc(C#N)cc1.c15ccc7cc1.CC3=O.N35.S47.C46 |
O=C(NCCN1CCOCC1)NCc1cccnc1-n1cccn1 | 634220 | [O][=C][Branch1][N][N][C][C][N][C][C][O][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=C][C][=N][Ring1][Branch1] | c17cccnc18.N15CCOCC1.n18cccn1.O=C23.C4C5.N24.N36.C67 |
O=C(COc1ccc[nH]c1=O)Nc1ccc(F)cc1 | 471763 | [O][=C][Branch1][N][C][O][C][=C][C][=C][NH1][C][Ring1][=Branch1][=O][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c14ccc[nH]c1=O.c15ccc(F)cc1.O=C2C3.O34.N25 |
Cc1csc(C(C)(C)NC(=O)C2CC=CC2)n1 | 1175861 | [C][C][=C][S][C][Branch2][Ring1][Ring2][C][Branch1][C][C][Branch1][C][C][N][C][=Branch1][C][=O][C][C][C][=C][C][Ring1][Branch1][=N][Ring1][S] | Cc1csc6n1.C15CC=CC1.C46(C)C.C35=O.N34 |
NC(=O)c1ccsc1NC(=O)CN1CCOC(c2ccccc2)C1 | 406511 | [N][C][=Branch1][C][=O][C][C][=C][S][C][=Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][C][O][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N] | N14CCOC7C1.c16ccsc15.c17ccccc1.C3(=O)C4.NC6=O.N35 |
CCNC(=O)COc1cccc(NC(=O)c2cc(C(C)C)[nH]n2)c1 | 733199 | [C][C][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][NH1][N][=Ring1][Branch2][=C][Ring1][P] | c16cccc8c1.c19cc%10[nH]n1.C3(=O)C5.C49=O.C%10(C)C.CC7.N37.O56.N48 |
CCc1noc(C)c1NC(=O)NCCCC1CCCCO1 | 1549709 | [C][C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][C][O][Ring1][=Branch1] | c17noc(C)c15.C16CCCCO1.C4CC6.C23=O.CC7.N25.N34 |
O=C(NCCNC(=O)c1ccc(=O)[nH]c1)c1ccccc1 | 1624718 | [O][=C][Branch2][Ring1][Ring2][N][C][C][N][C][=Branch1][C][=O][C][C][=C][C][=Branch1][C][=O][NH1][C][=Ring1][#Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1] | c17ccc(=O)[nH]c1.c16ccccc1.O=C26.C4C5.C37=O.N24.N35 |
CC1Cc2ccccc2N1CCNC(=O)CCn1cncn1 | 923552 | [C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][N][C][=Branch1][C][=O][C][C][N][C][=N][C][=N][Ring1][Branch1] | CC1Cc2ccccc2N14.C3(=O)CC6.n16cncn1.C4C5.N35 |
Cn1ccc(NC(=O)c2cc(Br)ccc2Cl)n1 | 200608 | [C][N][C][=C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][=N][Ring1][S] | c15cc(Br)ccc1Cl.Cn1ccc4n1.C35=O.N34 |
CCc1nnc(-n2ccc3nc(C)c(C(=O)OC)cc3c2=O)[nH]1 | 321263 | [C][C][C][=N][N][=C][Branch2][Ring1][O][N][C][=C][C][=N][C][Branch1][C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][O][C][C][=C][Ring1][O][C][Ring1][#C][=O][NH1][Ring2][Ring1][Branch1] | n17ccc2nc(C)c5cc2c1=O.c16nnc7[nH]1.C45=O.CC6.O4C |
Cc1ccc(Cl)cc1-c1ccc(C(=O)N(C)CCO)o1 | 711094 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][C][=C][Branch1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][O][O][Ring1][N] | Cc1ccc(Cl)cc15.c15ccc4o1.C24=O.N23C.C3CO |
CC(C)(O)CNC(=O)C1COc2ccc(F)cc2C1 | 1319688 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O] | C15COc2ccc(F)cc2C1.CC(C)(O)C4.C35=O.N34 |
CCOc1cc2oc(=O)cc(C)c2cc1CCC(=O)OC | 1646129 | [C][C][O][C][=C][C][O][C][=Branch1][C][=O][C][=C][Branch1][C][C][C][=Ring1][Branch2][C][=C][Ring1][N][C][C][C][=Branch1][C][=O][O][C] | c15cc2oc(=O)cc(C)c2cc16.C6CC3=O.CC4.O45.O3C |
O=C(Nc1cnc(-c2ccccc2)nc1)c1cccc2cn[nH]c12 | 518612 | [O][=C][Branch2][Ring1][Ring2][N][C][=C][N][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Ring1][N][C][=C][C][=C][C][C][=N][NH1][C][Ring1][=Branch2][=Ring1][Branch1] | c15cccc2cn[nH]c12.c14cnc6nc1.c16ccccc1.O=C35.N34 |
Cc1ccc(-c2nsc(NC(=O)C(C)C3CCOCC3)n2)o1 | 1464880 | [C][C][=C][C][=C][Branch2][Ring1][N][C][=N][S][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][S][O][Ring2][Ring1][Branch1] | Cc1ccc7o1.c17nsc5n1.C16CCOCC1.C4(=O)C6C.N45 |
NC(=O)Cc1ccc(NC(=O)CCCc2cc(F)ccc2F)cc1 | 1914038 | [N][C][=Branch1][C][=O][C][C][=C][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F][C][=C][Ring2][Ring1][Ring2] | c16cc(F)ccc1F.c15ccc4cc1.C3(=O)CCC6.NC(=O)C5.N34 |
CCOc1ncccc1C(=O)NC1CCN(c2ccccc2)CC1 | 814860 | [C][C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][N] | c15ncccc18.C17CCN6CC1.c16ccccc1.C38=O.CC4.O45.N37 |
Cc1ccc(Cl)cc1-n1nnc(C(=O)NCc2cccnc2)c1C | 225955 | [C][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][N][N][=N][C][Branch1][#C][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][Ring1][#C][C] | Cc1ccc(Cl)cc17.n17nnc5c1C.c16cccnc1.C35=O.N34.C46 |
CC(C)Oc1ccccc1NC(=O)NC(C)C(=O)NCc1ccco1 | 843899 | [C][C][Branch1][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][O][Ring1][Branch1] | c16ccccc19.C7(C)C4=O.c1%10ccco1.CC5C.C23=O.O56.N29.N37.N48.C8%10 |
Cc1cc(C)n2nc(SC3CCCCC3=O)nc2n1 | 1593094 | [C][C][C][=C][Branch1][C][C][N][N][=C][Branch1][O][S][C][C][C][C][C][C][Ring1][=Branch1][=O][N][=C][Ring1][=N][N][=Ring2][Ring1][C] | Cc1cc(C)n2nc4nc2n1.C15CCCCC1=O.S45 |
C#CCOc1ccc(Br)cc1C(=O)OC | 407781 | [C][#C][C][O][C][=C][C][=C][Branch1][C][Br][C][=C][Ring1][#Branch1][C][=Branch1][C][=O][O][C] | c14ccc(Br)cc15.C#CC3.C25=O.O34.O2C |
CCN(CC)C(=O)C1CC(NC(=O)c2cc[nH]c2C)CN1C | 1505399 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=Ring1][Branch1][C][C][N][Ring1][=C][C] | C18CC7CN1C.c19cc[nH]c1C.N356.C38=O.C49=O.CC5.C6C.N47 |
Cc1nc2scc(-c3ccccc3)c2c(=O)n1CC#N | 422525 | [C][C][=N][C][S][C][=C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring1][O][C][=Branch1][C][=O][N][Ring1][S][C][C][#N] | Cc1nc2scc5c2c(=O)n14.c15ccccc1.C4C#N |
CN(C)C(=O)CNC(=O)NCCOc1ccc(Cl)cc1 | 415021 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C2(=O)C7.CN2C.C34=O.C8C5.N37.N48.O56 |
Cc1nc(CCC(=O)N2CC(C)C(O)(C(C)C)C2)n[nH]1 | 1405544 | [C][C][=N][C][Branch2][Ring1][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][Branch1][C][O][Branch1][=Branch1][C][Branch1][C][C][C][C][Ring1][#Branch2][=N][NH1][Ring2][Ring1][Ring1] | N13CC(C)C5(O)C1.Cc1nc4n[nH]1.C4CC3=O.C5(C)C |
c1cc(CNc2nc(C3CC3)no2)c2[nH]ncc2c1 | 1484637 | [C][=C][C][Branch1][P][C][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=N][O][Ring1][Branch2][=C][NH1][N][=C][C][Ring1][Branch1][=C][Ring2][Ring1][Ring1] | c1cc6c2[nH]ncc2c1.c15nc7no1.C17CC1.C46.N45 |
CCOC(=O)c1cccc(N(CC)C(=O)C2CCCO2)c1 | 1224201 | [C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][P][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][=C][Ring1][S] | c19cccc7c1.C18CCCO1.C39=O.N467.C48=O.CC5.O35.C6C |
COc1cccc(CN(C)C(=O)c2ccc(OC)c(OC)c2)c1 | 392209 | [C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch2][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Branch1] | c18ccc5c6c1.c14cccc9c1.N37C.C38=O.CO4.C79.O5C.O6C |
CCn1nc(C)c2c(C(=O)NCC3CC3)cc(C)nc21 | 1697278 | [C][C][N][N][=C][Branch1][C][C][C][=C][Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Ring1][C][=C][Branch1][C][C][N][=C][Ring1][=C][Ring2][Ring1][C] | n17nc(C)c2c6cc(C)nc21.C46=O.C18CC1.CC7.N45.C58 |
CCS(=O)(=O)Nc1cc2c3c(oc2cc1C)CCCC3 | 213834 | [C][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][=C][C][C][=C][Branch1][#Branch2][O][C][=Ring1][Branch1][C][=C][Ring1][=Branch2][C][C][C][C][C][Ring1][O] | c15cc2c3c(oc2cc1C)CCCC3.CCS4(=O)=O.N45 |
O=C(OCC(=O)c1ccc[nH]1)c1cncc(Br)c1 | 146554 | [O][=C][Branch1][=C][O][C][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][N][=C][C][Branch1][C][Br][=C][Ring1][#Branch1] | c15cncc(Br)c1.c14ccc[nH]1.C3C4=O.O=C25.O23 |
COCc1nc(C(=O)N(C)C(C)c2ccccc2F)cs1 | 866174 | [C][O][C][C][=N][C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][N][Branch1][C][C][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][=C][S][Ring2][Ring1][C] | c18ccccc1F.c17nc6cs1.C36=O.N35C.C58C.CO4.C47 |
Cc1ccc(CN2CCOC3C(OCc4ccccn4)CCC32)s1 | 1489767 | [C][C][=C][C][=C][Branch2][Ring1][O][C][N][C][C][O][C][C][Branch1][O][O][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][C][C][Ring1][=N][Ring1][P][S][Ring2][Ring1][#Branch1] | N17CCOC2C6CCC21.Cc1ccc8s1.c19ccccn1.C78.O56.C59 |
CC(=O)N1CCC(C(=O)NC2CCC(C)CC2)CC1 | 139156 | [C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][C][C][Ring1][S] | N13CCC6CC1.C15CCC(C)CC1.CC3=O.C46=O.N45 |
Cc1noc(COC(=O)c2cc(C)n(Cc3ccccn3)c2C)n1 | 1558251 | [C][C][=N][O][C][Branch2][Ring1][=N][C][O][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=N][Ring1][=Branch1][C][=Ring1][=N][C][=N][Ring2][Ring1][#Branch1] | c16cc(C)n7c1C.Cc1noc8n1.c19ccccn1.C46=O.C58.O45.C79 |
Fc1cccc(-c2nc3cccnc3n2C2CC2)c1 | 1105478 | [F][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=N][C][=C][C][=C][N][=C][Ring1][=Branch1][N][Ring1][=Branch2][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][C] | c15nc2cccnc2n14.Fc1cccc5c1.C14CC1 |
O=C(Nc1ccccc1-n1ccnc1)c1ccc(-n2cncn2)nc1 | 1233336 | [O][=C][Branch1][P][N][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=C][N][=C][Ring1][Branch1][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c14ccccc17.c15ccc6nc1.n17ccnc1.n16cncn1.O=C35.N34 |
O=C(CN1CCc2ccccc21)NCCc1ccsc1 | 1656512 | [O][=C][Branch1][#C][C][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][N][C][C][C][C][=C][S][C][=Ring1][Branch1] | N14CCc2ccccc21.c16ccsc1.O=C3C4.C5C6.N35 |
CC(C)CNC(=O)c1ccc(NC(=O)C2CCCO2)cc1 | 100464 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=N][N][C][=Branch1][C][=O][C][C][C][C][O][Ring1][Branch1][C][=C][Ring1][=C] | c18ccc6cc1.C17CCCO1.CC(C)C5.C38=O.C47=O.N35.N46 |
CCn1nc(C(=O)N(C)Cc2c(C)nc3sc(C)cn23)ccc1=O | 1909736 | [C][C][N][N][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][Branch1][C][C][N][=C][S][C][Branch1][C][C][=C][N][Ring1][#Branch2][Ring1][=Branch1][C][=C][C][Ring2][Ring1][Branch1][=O] | c18c(C)nc2sc(C)cn12.n17nc6ccc1=O.C46=O.N45C.CC7.C58 |
N#CCOc1cccc(CC(=O)N2CCC(Cn3ccnn3)CC2)c1 | 1350387 | [N][#C][C][O][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch2][C][N][C][=C][N][=N][Ring1][Branch1][C][C][Ring1][N][=C][Ring2][Ring1][Branch1] | c16cccc9c1.N14CCC8CC1.n17ccnn1.C9C4=O.N#CC5.O56.C78 |
Cc1cc(CN2CCN(C(=O)CCc3ccccc3)CC2)no1 | 649805 | [C][C][=C][C][Branch2][Ring1][#Branch2][C][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][S][=N][O][Ring2][Ring1][=Branch1] | N15CCN4CC1.Cc1cc6no1.c17ccccc1.C4(=O)CC7.C56 |
COc1ccc2nc(SCc3cc(=O)n(C)c(=O)n3C)[nH]c2c1 | 208039 | [C][O][C][=C][C][=C][N][=C][Branch2][Ring1][Branch1][S][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C][NH1][C][Ring1][P][=C][Ring2][Ring1][Branch1] | c14ccc2nc7[nH]c2c1.c16cc(=O)n(C)c(=O)n1C.CO4.S57.C56 |
CC(C)(C)CC(=O)NCCCNS(C)(=O)=O | 596440 | [C][C][Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][C][N][S][Branch1][C][C][=Branch1][C][=O][=O] | CC(C)(C)CC1=O.C2CC3.S4(C)(=O)=O.N12.N34 |
COc1ccc(CCC2NCCc3c(F)cccc32)cc1 | 1930786 | [C][O][C][=C][C][=C][Branch2][Ring1][Ring2][C][C][C][N][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Ring1][O][C][=C][Ring2][Ring1][Ring1] | C5CC1NCCc2c(F)cccc21.c14ccc5cc1.CO4 |
CC(C)(O)CCc1cccc(C(=O)NCC(O)c2ccccn2)c1 | 1034582 | [C][C][Branch1][C][C][Branch1][C][O][C][C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][C][=N][Ring1][=Branch1][=C][Ring2][Ring1][C] | c17cccc5c1.CC(C)(O)CC7.c16ccccn1.C4C6O.C35=O.N34 |
CCN(CC)C(=O)Nc1ccc(C)cc1OCC(=O)N(C)C | 774180 | [C][C][N][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][O][C][C][=Branch1][C][=O][N][Branch1][C][C][C] | c19ccc(C)cc16.C5C4=O.N278.C23=O.N4(C)C.CC7.C8C.N39.O56 |
O=C(c1nc2ccccc2s1)N1CCC(Oc2cccnc2)CC1 | 1397890 | [O][=C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][N][C][C][C][Branch1][#Branch2][O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][=N] | c16nc2ccccc2s1.N13CCC4CC1.c15cccnc1.O=C36.O45 |
Cc1ccc(C(=O)c2cc3[nH]c(=O)[nH]c3cc2Br)o1 | 729880 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][NH1][C][=Branch1][C][=O][NH1][C][=Ring1][=Branch1][C][=C][Ring1][#Branch2][Br][O][Ring2][Ring1][C] | c15cc2[nH]c(=O)[nH]c2cc1Br.Cc1ccc4o1.C45=O |
Cc1nnc2n1CC(NC(=O)Cc1csc(-c3ccco3)n1)CC2 | 1553990 | [C][C][=N][N][=C][N][Ring1][Branch1][C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][C][C][Ring2][Ring1][Ring2] | Cc1nnc2n1CC5CC2.c16csc7n1.c17ccco1.C4(=O)C6.N45 |
CCC(CC)C(=O)N1CCC(NC(=O)NCCOC)CC1 | 1234003 | [C][C][C][Branch1][Ring1][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][O][N][C][=Branch1][C][=O][N][C][C][O][C][C][C][Ring1][=C] | CCC(CC)C2=O.N12CCC7CC1.C34=O.C6C5.N37.N46.O5C |
O=C1CCc2cc(C(=O)OCc3noc(-c4ccco4)n3)ccc2N1 | 1625610 | [O][=C][C][C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=N][O][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][N][Ring2][Ring1][Branch2] | O=C1CCc2cc7ccc2N1.c18noc9n1.c19ccco1.C57=O.O56.C68 |
CCc1ccc(C(C)NC(=O)c2n[nH]c(=O)c3ccccc23)cc1 | 479132 | [C][C][C][=C][C][=C][Branch2][Ring1][O][C][Branch1][C][C][N][C][=Branch1][C][=O][C][=N][NH1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][O][Ring1][=Branch1][C][=C][Ring2][Ring1][=Branch1] | c16n[nH]c(=O)c2ccccc12.c17ccc8cc1.C58C.C46=O.CC7.N45 |
CCn1cc(-c2cc(NC(C)C(=O)N3CCCCC3)nc(N)n2)cn1 | 310290 | [C][C][N][C][=C][Branch2][Ring1][P][C][=C][C][Branch2][Ring1][C][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][=N][C][Branch1][C][N][=N][Ring2][Ring1][C][C][=N][Ring2][Ring1][#Branch1] | c18cc6nc(N)n1.n17cc8cn1.N14CCCCC1.C5(C)C4=O.CC7.N56 |
CS(=O)(=O)c1ccc(OCCCCC(N)=O)cc1 | 684687 | [C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][O][O][C][C][C][C][C][Branch1][C][N][=O][C][=C][Ring1][=C] | CS(=O)(=O)c1ccc3cc1.C2CCCC(N)=O.O23 |
CCOc1ccc(NC(=O)c2cc(-c3cccnc3)on2)cc1 | 443753 | [C][C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][=C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][O][N][=Ring1][O][C][=C][Ring2][Ring1][Ring2] | c16ccc7cc1.c18cc9on1.c19cccnc1.C48=O.CC5.O56.N47 |
O=C(C1CCOC1)N1CCn2c(Cn3cccn3)cnc2C1 | 1512551 | [O][=C][Branch1][Branch2][C][C][C][O][C][Ring1][Branch1][N][C][C][N][C][Branch1][=Branch2][C][N][C][=C][C][=N][Ring1][Branch1][=C][N][=C][Ring1][O][C][Ring1][#C] | N14CCn2c7cnc2C1.C15CCOC1.n16cccn1.O=C45.C67 |
CC(NC(=O)NCC1CCOC1)C(=O)NCC(F)(F)F | 681985 | [C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][C][C][O][C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][F][Branch1][C][F][F] | CC5C4=O.C18CCOC1.C7C(F)(F)F.C23=O.N25.N36.C68.N47 |
O=C(CC1CCCCC1)NCc1ccc(-n2cncn2)nc1 | 801120 | [O][=C][Branch1][#Branch2][C][C][C][C][C][C][C][Ring1][=Branch1][N][C][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c16ccc7nc1.C15CCCCC1.n17cncn1.O=C3C5.N34.C46 |
Cc1ccc(C(C)N(C)C(=O)c2cc(S(N)(=O)=O)c(C)o2)cc1 | 1730514 | [C][C][=C][C][=C][Branch2][Ring1][P][C][Branch1][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][S][Branch1][C][N][=Branch1][C][=O][=O][=C][Branch1][C][C][O][Ring1][#Branch2][C][=C][Ring2][Ring1][=Branch1] | c15cc(S(N)(=O)=O)c(C)o1.Cc1ccc6cc1.C46C.N34C.C35=O |
CCOc1ccccc1Cn1ncc(Cl)c(Cl)c1=O | 526659 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][N][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][Ring1][Branch2][=O] | n14ncc(Cl)c(Cl)c1=O.c13ccccc15.CC2.O23.C45 |
COc1c(F)cc(NC(=O)CNC(=O)CC(C)(C)C)cc1F | 744733 | [C][O][C][=C][Branch1][C][F][C][=C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][C][Branch1][C][C][Branch1][C][C][C][C][=C][Ring2][Ring1][Ring1][F] | c14c(F)cc6cc1F.C3(=O)CC(C)(C)C.C2(=O)C5.CO4.N26.N35 |
COc1cc(C(=O)Nc2c(-c3cccs3)nc3ccccn23)on1 | 1547198 | [C][O][C][C][=C][Branch2][Ring1][N][C][=Branch1][C][=O][N][C][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][=C][C][=C][C][=C][N][Ring1][=C][Ring1][=Branch1][O][N][=Ring2][Ring1][=Branch1] | c16c8nc2ccccn12.c15cc7on1.c18cccs1.C47=O.CO5.N46 |
O=c1cc(CSc2ccccc2)nc(NC2CC2)[nH]1 | 1675374 | [O][=C][C][=C][Branch1][O][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][NH1][Ring2][Ring1][C] | O=c1cc6nc4[nH]1.c17ccccc1.C15CC1.C36.S37.N45 |
CCOc1ccc(C(=O)N2CCCC2Cn2nc(C)cc2C)cn1 | 990771 | [C][C][O][C][=C][C][=C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][=N][Ring2][Ring1][Branch1] | c15ccc6cn1.n17nc(C)cc1C.N13CCCC18.C36=O.CC4.O45.C78 |
CCOc1cccc(C(=O)NCc2cccc(C(=O)NC)c2)c1 | 756228 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][=C][Ring1][#Branch2][=C][Ring2][Ring1][Ring2] | c16cccc8c1.c1%10cccc9c1.C38=O.C49=O.CC5.O56.N37.C7%10.N4C |
Cc1noc(C)c1CCCNC(=O)NCc1cccc(C#N)c1 | 1901213 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][Branch1][Ring1][C][#N][=C][Ring1][Branch2] | c17cccc(C#N)c1.Cc1noc(C)c16.C6CC4.C23=O.N24.N35.C57 |
Cc1nnc(-c2ccc(NC(=O)COc3ccc(Cl)cc3)cc2)o1 | 998419 | [C][C][=N][N][=C][Branch2][Ring1][#C][C][=C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][C][O][Ring2][Ring1][#Branch1] | c18ccc7cc1.c16ccc(Cl)cc1.Cc1nnc8o1.C4(=O)C5.N47.O56 |
CCN(CC)S(=O)(=O)c1cc(NC(=O)c2ccoc2)ccc1C | 194616 | [C][C][N][Branch1][Ring1][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][Branch1][=N][N][C][=Branch1][C][=O][C][C][=C][O][C][=Ring1][Branch1][=C][C][=C][Ring1][=C][C] | S6(=O)(=O)c1cc7ccc1C.c18ccoc1.N456.C38=O.CC4.C5C.N37 |
CCNC(=O)N1CCC2(C=Cc3ccccc3O2)CC1 | 1175467 | [C][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring1][#C] | N15CCC2(C=Cc3ccccc3O2)CC1.C45=O.CC6.N46 |
CC(=O)Nc1cccc(NC(=O)CSc2nnc(C)n2N)c1 | 123895 | [C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][S][C][=N][N][=C][Branch1][C][C][N][Ring1][=Branch1][N][=C][Ring2][Ring1][C] | c16cccc7c1.c18nnc(C)n1N.C4(=O)C5.CC3=O.N36.N47.S58 |
CC(=O)c1ccccc1NC(=O)COc1ccc(F)cc1F | 362230 | [C][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][F] | c14ccc(F)cc1F.c16ccccc15.C2(=O)C3.CC6=O.N25.O34 |
CCC(NC(=O)CCn1cc(C)cn1)c1ccc(Cl)cc1 | 1235472 | [C][C][C][Branch2][Ring1][C][N][C][=Branch1][C][=O][C][C][N][C][=C][Branch1][C][C][C][=N][Ring1][=Branch1][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccc(Cl)cc1.n14cc(C)cn1.C2(=O)CC4.CCC35.N23 |
CCN(C)C(=O)c1cc(-c2ccccc2)nc2c1c(C)nn2C | 990508 | [C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][C][=C][Ring1][N][C][Branch1][C][C][=N][N][Ring1][=Branch1][C] | c15cc6nc2c1c(C)nn2C.c16ccccc1.N34C.C35=O.CC4 |
CC(=O)NCCC(=O)N1CCCc2cccc(C)c21 | 440044 | [C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][Ring1][O] | N14CCCc2cccc(C)c21.C5CC4=O.CC3=O.N35 |
Cc1ccnc(C2CCCN2C(=O)c2cccnc2)n1 | 1029638 | [C][C][=C][C][=N][C][Branch2][Ring1][Ring2][C][C][C][C][N][Ring1][Branch1][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][Ring2][Ring1][Ring1] | Cc1ccnc5n1.C15CCCN13.c14cccnc1.C34=O |
CC(C)(C)OC(=O)C1CCN(C(=O)OCc2ccccc2)C1N | 970136 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][#C][N] | C18CCN5C1N.c19ccccc1.CC6(C)C.C38=O.C45=O.O36.O47.C79 |
CC1CCN(C(=O)C2COc3ccccc3O2)CC1 | 3170 | [C][C][C][C][N][Branch2][Ring1][Ring1][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2][C][C][Ring2][Ring1][C] | C15COc2ccccc2O1.CC1CCN4CC1.C45=O |
CC(C)(C)OC(=O)NCCNC(=O)Nc1cc(F)cc(F)c1 | 878057 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2] | c19cc(F)cc(F)c1.CC6(C)C.C23=O.C7C8.C45=O.O26.N37.N48.N59 |
CC(C)c1noc(CCC(=O)NCC2CCCO2)n1 | 531923 | [C][C][Branch1][C][C][C][=N][O][C][Branch1][S][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][O][Ring1][Branch1][=N][Ring1][S] | c16noc7n1.C7CC3=O.C15CCCO1.CC6C.N34.C45 |
CC(CC#N)N(C)C(=O)c1cccc(Oc2cnccn2)c1 | 1122356 | [C][C][Branch1][Ring2][C][C][#N][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#Branch2][O][C][=C][N][=C][C][=N][Ring1][=Branch1][=C][Ring1][=N] | c17cccc5c1.c14cnccn1.CC6CC#N.N36C.C37=O.O45 |
CC1CN(C(=O)c2cc(Br)ccc2Cl)CCO1 | 200257 | [C][C][C][N][Branch1][P][C][=Branch1][C][=O][C][=C][C][Branch1][C][Br][=C][C][=C][Ring1][#Branch1][Cl][C][C][O][Ring1][S] | c14cc(Br)ccc1Cl.CC1CN3CCO1.C34=O |
CN(C)C(=O)c1ccc(C(=O)OCC=Cc2ccccc2)cc1 | 1157558 | [C][N][Branch1][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][C] | c16ccc7cc1.C=8c1ccccc1.CN4C.C46=O.C37=O.C5C=8.O35 |
CC1CCN(C(=O)CCOc2ccccc2)C(C)C1 | 1176157 | [C][C][C][C][N][Branch1][S][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C][Ring2][Ring1][C] | CC1CCN3C(C)C1.c15ccccc1.C3(=O)CC4.O45 |
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