SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(C)n1c(SCC(=O)NC2CCCCCC2)nnc1C1CC1 | 252282 | [C][C][Branch1][C][C][N][C][Branch1][P][S][C][C][=Branch1][C][=O][N][C][C][C][C][C][C][C][Ring1][#Branch1][=N][N][=C][Ring1][P][C][C][C][Ring1][Ring1] | n16c7nnc18.C15CCCCCC1.C4C3=O.CC6C.C18CC1.S47.N35 |
CN1CCOC2CN(Cc3c(F)cccc3F)CC21 | 1446376 | [C][N][C][C][O][C][C][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][C][C][Ring1][=C][Ring2][Ring1][C] | CN1CCOC2CN4CC21.c15c(F)cccc1F.C45 |
COCCOC(=O)c1cccc(NC(=O)C2CCCCC2)c1 | 1823637 | [C][O][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][=C][Ring1][#C] | c19cccc7c1.C18CCCCC1.C5C6.C39=O.C48=O.CO5.O36.N47 |
CCc1ccccc1OCC(=O)Nc1ccc(C(=O)NC)cc1 | 81429 | [C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][=C][Ring1][#Branch2] | c18ccccc15.c16ccc7cc1.C4C2=O.C37=O.CC8.O45.N26.N3C |
CCCS(=O)(=O)c1noc(C(=O)NC2CCCC2)c1N | 1137850 | [C][C][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=N][O][C][Branch1][=N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][Branch1][=C][Ring1][=N][N] | CCCS(=O)(=O)c1noc5c1N.C14CCCC1.C35=O.N34 |
Cc1cc2c(cc1C(=O)NCc1ccc(F)cc1)OCCCO2 | 616511 | [C][C][=C][C][=C][Branch2][Ring1][=Branch1][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][O][C][C][C][O][Ring2][Ring1][Ring2] | Cc1cc2c(cc15)OCCCO2.c16ccc(F)cc1.C35=O.N34.C46 |
CCOc1cc2c(cc1CSc1nnnn1C)OC(C)C2 | 185804 | [C][C][O][C][=C][C][=C][Branch1][#C][C][=C][Ring1][=Branch1][C][S][C][=N][N][=N][N][Ring1][Branch1][C][O][C][Branch1][C][C][C][Ring1][S] | c14cc2c(cc16)OC(C)C2.c17nnnn1C.CC3.O34.C56.S57 |
CC(C)CN(CC(C)C)C(=O)Nc1ccc(CN2CCCC2=O)cc1 | 1230147 | [C][C][Branch1][C][C][C][N][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#Branch2][C][N][C][C][C][C][Ring1][Branch1][=O][C][=C][Ring1][=N] | c17ccc9cc1.N18CCCC1=O.CC(C)C5.C6C(C)C.N356.C34=O.N47.C89 |
O=C(CSc1ncn[nH]1)Nc1cc(Cl)c(Cl)cc1Cl | 1600728 | [O][=C][Branch1][#Branch2][C][S][C][=N][C][=N][NH1][Ring1][Branch1][N][C][=C][C][Branch1][C][Cl][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl] | c14cc(Cl)c(Cl)cc1Cl.c15ncn[nH]1.O=C2C3.S35.N24 |
CN(Cc1ccccc1C(F)(F)F)C(=O)NCCc1ccccn1 | 579396 | [C][N][Branch2][Ring1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][F][Branch1][C][F][F][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=N][Ring1][=Branch1] | c17ccccc18.c16ccccn1.C8(F)(F)F.CN24.C23=O.C5C6.C47.N35 |
O=C(C#Cc1ccc2c(c1)OCO2)N(CC(F)(F)F)C1CCC1 | 1353182 | [O][=C][Branch2][Ring1][C][C][#C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1][N][Branch1][#Branch2][C][C][Branch1][C][F][Branch1][C][F][F][C][C][C][C][Ring1][Ring2] | O=C3C#Cc1ccc2c(c1)OCO2.C4C(F)(F)F.C15CCC1.N345 |
CC(=O)c1cc(-c2ccc3ncoc3c2)n(C(C)C)c1C | 1119310 | [C][C][=Branch1][C][=O][C][C][=C][Branch1][=C][C][=C][C][=C][N][=C][O][C][Ring1][Branch1][=C][Ring1][=Branch2][N][Branch1][=Branch1][C][Branch1][C][C][C][C][=Ring1][P][C] | c16ccc2ncoc2c1.c14cc6n5c1C.CC4=O.C5(C)C |
N#Cc1cc(NC(=O)C2COc3ccc(F)cc3C2)ccc1F | 1385490 | [N][#C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][Ring1][O][=C][C][=C][Ring2][Ring1][Ring2][F] | C16COc2ccc(F)cc2C1.N#Cc1cc5ccc1F.C46=O.N45 |
COc1cc(CCC(=O)Nc2nc(-c3cccnc3)cs2)on1 | 1896134 | [C][O][C][C][=C][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][=N][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=C][S][Ring1][O][O][N][=Ring2][Ring1][Branch1] | c15cc7on1.c16nc8cs1.c18cccnc1.C7CC4=O.CO5.N46 |
N#CC(NC(=O)c1cccc(F)c1)c1ccc2c(c1)OCO2 | 1663585 | [N][#C][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c16ccc2c(c1)OCO2.c15cccc(F)c1.N#CC46.C35=O.N34 |
Cc1cc(F)c2c(c1)CCCN2CC(=O)NC1CCOCC1 | 1113677 | [C][C][=C][C][Branch1][C][F][=C][C][=Branch1][Ring2][=C][Ring1][#Branch1][C][C][C][N][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][C][C][O][C][C][Ring1][=Branch1] | Cc1cc(F)c2c(c1)CCCN24.C15CCOCC1.C4C3=O.N35 |
CC(Sc1nc(N)cc(N)n1)C(=O)NCCC1=CCCCC1 | 131514 | [C][C][Branch1][S][S][C][=N][C][Branch1][C][N][=C][C][Branch1][C][N][=N][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][=C][C][C][C][C][Ring1][=Branch1] | c15nc(N)cc(N)n1.C3CC1=CCCCC1.CC4C2=O.S45.N23 |
CC(C)OCCC(=O)NCC(O)c1ccc(Cl)cc1 | 1103084 | [C][C][Branch1][C][C][O][C][C][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c16ccc(Cl)cc1.C4CC2=O.C5C6O.CC3C.O34.N25 |
CN(Cc1ccccc1)Cc1nnc2sc(-c3cccnc3)nn12 | 908313 | [C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][=N][N][=C][S][C][Branch1][=Branch2][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][N][Ring1][=C][Ring1][O] | c16nnc2sc8nn12.c17ccccc1.c18cccnc1.CN45.C47.C56 |
CN(Cc1nnc2n1CCC2)C(=O)CN1CCCCCC1=O | 601426 | [C][N][Branch1][=C][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Branch1][C][=Branch1][C][=O][C][N][C][C][C][C][C][C][Ring1][#Branch1][=O] | c16nnc2n1CCC2.N15CCCCCC1=O.C3(=O)C5.CN34.C46 |
CN(Cc1ccccc1F)C(=O)CCc1nc(-c2ccsc2)no1 | 366233 | [C][N][Branch1][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=Branch1][C][=O][C][C][C][=N][C][Branch1][Branch2][C][C][=C][S][C][=Ring1][Branch1][=N][O][Ring1][#Branch2] | c16ccccc1F.c15nc7no1.C3(=O)CC5.c17ccsc1.CN34.C46 |
C#CCN(C(=O)c1cnc(C2CCCO2)s1)C1CCCC1 | 1356386 | [C][#C][C][N][Branch2][Ring1][Branch1][C][=Branch1][C][=O][C][=C][N][=C][Branch1][Branch2][C][C][C][C][O][Ring1][Branch1][S][Ring1][#Branch2][C][C][C][C][C][Ring1][Branch1] | c16cnc7s1.C17CCCO1.C15CCCC1.C#CC4.N345.C36=O |
Cc1cc2ncc3c(n2n1)CC1CCC3N1C(=O)CO | 1617912 | [C][C][C][=C][N][=C][C][=C][Branch1][#Branch1][N][Ring1][=Branch1][N][=Ring1][=Branch2][C][C][C][C][C][Ring1][=Branch2][N][Ring1][Branch1][C][=Branch1][C][=O][C][O] | Cc1cc2ncc3c(n2n1)CC1CCC3N14.C4(=O)CO |
Cc1nc(N)nc(-c2ccccc2OC(C)C)c1C(N)=O | 898788 | [C][C][=N][C][Branch1][C][N][=N][C][Branch1][#C][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][Branch1][C][C][C][=C][Ring1][P][C][Branch1][C][N][=O] | Cc1nc(N)nc6c15.c16ccccc14.C3(C)C.C5(N)=O.O34 |
COc1ccc(C)cc1NC(=O)c1ccc2c(c1)OCC(=O)N2 | 349490 | [C][O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][Ring1][Branch2] | c16ccc2c(c1)OCC(=O)N2.c14ccc(C)cc15.C36=O.CO4.N35 |
CCc1cn[nH]c1C1CCN(c2nnnn2-c2ccccc2)CC1 | 918417 | [C][C][C][C][=N][NH1][C][=Ring1][Branch1][C][C][C][N][Branch1][S][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | C16CCN3CC1.c14cn[nH]c16.c13nnnn15.c15ccccc1.CC4 |
Cc1cccc(NC(=O)CCCn2nnc(-c3ccccc3)n2)n1 | 855445 | [C][C][=C][C][=C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][C][C][N][N][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][O][=N][Ring2][Ring1][#Branch1] | Cc1cccc5n1.C4(=O)CCC6.n16nnc7n1.c17ccccc1.N45 |
CCOc1cc(CNC(=O)C2CC(=O)N(C)C2)ccc1OC(F)F | 621879 | [C][C][O][C][=C][C][Branch2][Ring1][Ring2][C][N][C][=Branch1][C][=O][C][C][C][=Branch1][C][=O][N][Branch1][C][C][C][Ring1][#Branch1][=C][C][=C][Ring1][P][O][C][Branch1][C][F][F] | c15cc9ccc16.C18CC(=O)N(C)C1.O6C(F)F.C38=O.CC4.O45.C79.N37 |
O=C(c1cccc(N2CCNC2=O)c1)N1CCOCC1 | 1650880 | [O][=C][Branch2][Ring1][Ring1][C][=C][C][=C][C][Branch1][=Branch2][N][C][C][N][C][Ring1][Branch1][=O][=C][Ring1][N][N][C][C][O][C][C][Ring1][=Branch1] | c14cccc5c1.N15CCNC1=O.N13CCOCC1.O=C34 |
CNC(=O)c1ccccc1OCc1cc(=O)n(C)c(=O)n1C | 532437 | [C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=Branch1][C][=O][N][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][=Branch2][C] | c16cc(=O)n(C)c(=O)n1C.c15ccccc14.C25=O.CN2.O34.C36 |
COCCN(Cc1ccccc1)C(=O)NCc1ncn(C)n1 | 1411413 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][C][N][=C][N][Branch1][C][C][N][=Ring1][=Branch1] | c19ccccc1.c18ncn(C)n1.C4C5.N256.C23=O.CO4.C69.N37.C78 |
COc1ccc(-c2ccc(C#N)c(N3CCOCC3)n2)cc1F | 715023 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=C][C][=C][Branch1][Ring1][C][#N][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=N][Ring1][=C][C][=C][Ring2][Ring1][Ring2][F] | c16ccc(C#N)c5n1.c14ccc6cc1F.N15CCOCC1.CO4 |
Cc1ccc(C(=O)NCCC(=O)N2CCc3sccc3C2)cc1F | 729694 | [C][C][=C][C][=C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][C][C][C][S][C][=C][C][=Ring1][Branch1][C][Ring1][=Branch2][C][=C][Ring2][Ring1][=Branch1][F] | N15CCc2sccc2C1.Cc1ccc7cc1F.C6CC5=O.C47=O.N46 |
N#CC(NC(=O)c1ccc(F)c(F)c1F)c1cccs1 | 711467 | [N][#C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][C][F][=C][Ring1][Branch2][F][C][=C][C][=C][S][Ring1][Branch1] | c14ccc(F)c(F)c1F.c15cccs1.N#CC35.C24=O.N23 |
CN(C)c1cnnc(N2CCN(S(C)(=O)=O)CC2)c1 | 1498821 | [C][N][Branch1][C][C][C][=C][N][=N][C][Branch2][Ring1][Ring1][N][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][Ring1][S] | c15cnnc4c1.N14CCN3CC1.S3(C)(=O)=O.CN5C |
Cc1ccc(S(=O)(=O)NCCOCC(C)C)c(C)c1 | 756263 | [C][C][=C][C][=C][Branch2][Ring1][C][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][O][C][C][Branch1][C][C][C][C][Branch1][C][C][=C][Ring2][Ring1][C] | Cc1ccc(S5(=O)=O)c(C)c1.C3C(C)C.C4C2.N45.O23 |
CC(C)CNC(=O)CN1CCc2cc(F)ccc2C1 | 1741969 | [C][C][Branch1][C][C][C][N][C][=Branch1][C][=O][C][N][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][C][Ring1][O] | N15CCc2cc(F)ccc2C1.CC(C)C4.C3(=O)C5.N34 |
COc1cc(C(C)=O)ccc1OCC(O)CN1CC(C)OCC1C | 1828278 | [C][O][C][=C][C][Branch1][=Branch1][C][Branch1][C][C][=O][=C][C][=C][Ring1][=Branch2][O][C][C][Branch1][C][O][C][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C] | c13cc6ccc14.N15CC(C)OCC1C.C2C(O)C5.C6(C)=O.CO3.O24 |
Cc1cc(NCCN2CCNC2=O)nc(-c2ccccc2)n1 | 879764 | [C][C][=C][C][Branch1][N][N][C][C][N][C][C][N][C][Ring1][Branch1][=O][=N][C][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1cc4nc6n1.N15CCNC1=O.c16ccccc1.C3C5.N34 |
COC(=O)c1sc(NC(=O)C2CCC(C)CC2)nc1C1CC1 | 1327757 | [C][O][C][=Branch1][C][=O][C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][C][C][C][Branch1][C][C][C][C][Ring1][#Branch1][=N][C][=Ring1][#C][C][C][C][Ring1][Ring1] | c16sc5nc18.C17CCC(C)CC1.C36=O.C47=O.C18CC1.CO3.N45 |
CC(=O)N1CCN(C(=O)Nc2ccc(C)cc2C)C(C)C1 | 1339420 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][Branch1][C][C][C][Ring2][Ring1][C] | N13CCN4C(C)C1.c16ccc(C)cc1C.CC3=O.C45=O.N56 |
CC(C)C1C(=O)NCCN1S(=O)(=O)c1cc(C(N)=O)n(C)c1 | 889750 | [C][C][Branch1][C][C][C][C][=Branch1][C][=O][N][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=C][Branch1][=Branch1][C][Branch1][C][N][=O][N][Branch1][C][C][C][=Ring1][=Branch2] | S2(=O)(=O)c1cc3n(C)c1.C14C(=O)NCCN12.CC4C.C3(N)=O |
COc1ccc(-c2cc3c(=O)n(CC(N)=O)ncn3n2)cc1 | 1622399 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch2][C][C][=C][C][=Branch1][C][=O][N][Branch1][#Branch1][C][C][Branch1][C][N][=O][N][=C][N][Ring1][O][N][=Ring1][=C][C][=C][Ring2][Ring1][Ring2] | c16cc2c(=O)n5ncn2n1.c14ccc6cc1.C5C(N)=O.CO4 |
CC(C)(C)OC(=O)N1CC(O)CC1C(=O)Nc1ccc(C#N)cc1 | 1511082 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][Ring1][C][#N][C][=C][Ring1][Branch2] | c16ccc(C#N)cc1.N13CC(O)CC17.CC5(C)C.C23=O.C47=O.O25.N46 |
CCCCOc1ccccc1-c1ncc(C(=O)NC)c(N)n1 | 1132213 | [C][C][C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=N][C][=C][Branch1][#Branch1][C][=Branch1][C][=O][N][C][C][Branch1][C][N][=N][Ring1][O] | c16ncc5c(N)n1.c14ccccc16.CCCC3.C25=O.O34.N2C |
NC(=O)CCn1nnc(-c2ccccc2Br)n1 | 653873 | [N][C][=Branch1][C][=O][C][C][N][N][=N][C][Branch1][#Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][Br][=N][Ring1][N] | c14ccccc1Br.n13nnc4n1.NC(=O)CC3 |
CC(=O)NC(C)C(=O)NCc1ccc2c(c1)OCO2 | 132937 | [C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][O][Ring1][=Branch1] | c17ccc2c(c1)OCO2.C5(C)C4=O.CC3=O.N35.N46.C67 |
CC(OC(=O)CSc1nncn1C(C)C)c1cccc(F)c1 | 1859312 | [C][C][Branch2][Ring1][Ring2][O][C][=Branch1][C][=O][C][S][C][=N][N][=C][N][Ring1][Branch1][C][Branch1][C][C][C][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1] | c16cccc(F)c1.c17nncn15.C2(=O)C4.CC36.C5(C)C.O23.S47 |
COc1ccc(C(=O)N2CCCC(OC)C2)c(O)c1 | 1119337 | [C][O][C][=C][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][C][C][Branch1][Ring1][O][C][C][Ring1][Branch2][C][Branch1][C][O][=C][Ring1][P] | c15ccc6c(O)c1.N13CCCC4C1.C36=O.CO5.O4C |
COC(C)C(=O)NCCNc1ncc(C(F)(F)F)cc1Cl | 646829 | [C][O][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][N][C][=N][C][=C][Branch1][=Branch2][C][Branch1][C][F][Branch1][C][F][F][C][=C][Ring1][#Branch2][Cl] | c16ncc7cc1Cl.C3(C)C2=O.C7(F)(F)F.C4C5.CO3.N24.N56 |
CCOc1ccccc1OCC(=O)NC(C)c1ccccc1C | 367562 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C] | c15ccccc16.c18ccccc1C.C4C2=O.C78C.CC3.O35.O46.N27 |
CCOc1cc(NCc2ccc(F)cc2)nc(C(C)C)n1 | 1244600 | [C][C][O][C][=C][C][Branch1][=C][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][C][Branch1][=Branch1][C][Branch1][C][C][C][=N][Ring2][Ring1][C] | c14cc6nc7n1.c18ccc(F)cc1.C7(C)C.CC3.O34.N56.C58 |
CCNc1cncc(S(=O)(=O)NCCc2ccc(O)cc2)c1 | 1678303 | [C][C][N][C][=C][N][=C][C][Branch2][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][=C][C][=C][Branch1][C][O][C][=C][Ring1][#Branch1][=C][Ring2][Ring1][Ring1] | c16cncc(S5(=O)=O)c1.c17ccc(O)cc1.C4C7.CC3.N36.N45 |
Nc1cc(C(=O)NCC(O)C2CC2)cc(Cl)c1Cl | 970926 | [N][C][=C][C][Branch1][S][C][=Branch1][C][=O][N][C][C][Branch1][C][O][C][C][C][Ring1][Ring1][=C][C][Branch1][C][Cl][=C][Ring1][S][Cl] | Nc1cc5cc(Cl)c1Cl.C4C6O.C35=O.C16CC1.N34 |
COc1ccccc1-c1cnc(CSc2n[nH]c(=O)n2C)o1 | 1316658 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][N][=C][Branch1][=C][C][S][C][=N][NH1][C][=Branch1][C][=O][N][Ring1][=Branch1][C][O][Ring1][=C] | c13ccccc17.c16n[nH]c(=O)n1C.c17cnc5o1.CO3.C45.S46 |
N#Cc1ccc2c(ccn2CC(=O)Nc2ccnn2-c2ccccc2)c1 | 303261 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][O][C][=C][N][Ring1][Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=N][N][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][Branch2] | N#Cc1ccc2c(ccn25)c1.c14ccnn16.c16ccccc1.C5C3=O.N34 |
CCC(=O)Nc1ccccc1C(=O)Nc1nnc(CC)s1 | 1850147 | [C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][Ring1][C][C][S][Ring1][#Branch1] | c15ccccc16.c14nnc7s1.CCC2=O.C36=O.N25.N34.C7C |
CC(C)(C)OC(=O)N1CCN(C(=O)OCc2ccccc2)C(C#N)C1 | 1219124 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][N][Branch1][#C][C][=Branch1][C][=O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][Ring1][C][#N][C][Ring2][Ring1][C] | N15CCN6C(C#N)C1.c19ccccc1.CC7(C)C.C35=O.C46=O.O37.O48.C89 |
CCOc1cccc(CNC(=O)Cn2c(CO)nc3ccccc32)c1 | 1566424 | [C][C][O][C][=C][C][=C][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][C][N][C][Branch1][Ring1][C][O][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][O][=C][Ring2][Ring1][=Branch1] | n18c9nc2ccccc21.c16cccc%10c1.C4(=O)C8.CC5.O56.C7%10.N47.C9O |
Cc1nc(CNC(=O)NC(C)Cc2c(F)cccc2F)cs1 | 1683686 | [C][C][=N][C][Branch2][Ring1][=Branch2][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][F][=C][S][Ring2][Ring1][Branch1] | c18c(F)cccc1F.Cc1nc7cs1.C6(C)C8.C34=O.C57.N35.N46 |
CCc1ccc(-c2csc(NC(=O)c3ccc(C)nc3)n2)cc1 | 266555 | [C][C][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=C][S][C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][=N][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | c17ccc8cc1.c16ccc(C)nc1.c18csc5n1.C46=O.CC7.N45 |
CC(C)c1nc(CNc2ccc(-n3cccn3)c(Cl)c2)no1 | 1289328 | [C][C][Branch1][C][C][C][=N][C][Branch2][Ring1][#Branch1][C][N][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=N][Ring1][Branch1][C][Branch1][C][Cl][=C][Ring1][N][=N][O][Ring2][Ring1][Ring1] | c15ccc8c(Cl)c1.c16nc7no1.n18cccn1.CC6C.C47.N45 |
COc1ncccc1NC(=O)CSc1nc2ccccc2o1 | 613928 | [C][O][C][=N][C][=C][C][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][S][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=Branch2] | c17nc2ccccc2o1.c14ncccc16.C3(=O)C5.CO4.N36.S57 |
C#Cc1cccc(NC(=O)Cn2nc(-c3cccs3)oc2=O)c1 | 361318 | [C][#C][C][=C][C][=C][C][Branch2][Ring1][Branch2][N][C][=Branch1][C][=O][C][N][N][=C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][O][C][Ring1][#Branch2][=O][=C][Ring2][Ring1][Branch1] | C#Cc1cccc5c1.n16nc7oc1=O.c17cccs1.C4(=O)C6.N45 |
COC(=O)CN(C(=O)c1ccc(C)nc1)C(C)C | 639856 | [C][O][C][=Branch1][C][=O][C][N][Branch1][S][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][N][=C][Ring1][#Branch1][C][Branch1][C][C][C] | c16ccc(C)nc1.C2(=O)C4.N345.C36=O.C5(C)C.CO2 |
O=C1Nc2ccc(OCc3ccccc3)cc2C1=O | 354242 | [O][=C][N][C][=C][C][=C][Branch1][O][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring1][=C][C][Ring1][P][=O] | O=C1Nc2ccc5cc2C1=O.c16ccccc1.O45.C46 |
COCC(=O)N1CCC2(CC1)CC(Nc1cccc(OC)c1)CO2 | 1514560 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][Branch1][C][C][Ring1][=Branch1][C][C][Branch1][=C][N][C][=C][C][=C][C][Branch1][Ring1][O][C][=C][Ring1][Branch2][C][O][Ring1][S] | N13CCC2(CC1)CC7CO2.c16cccc5c1.C4C3=O.CO4.N67.O5C |
Cc1noc(C)c1C(=O)Nc1ccc(Cl)cn1 | 386724 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][C][Cl][C][=N][Ring1][#Branch1] | Cc1noc(C)c14.c13ccc(Cl)cn1.C24=O.N23 |
CCC=C(C)C1CC(=O)Nc2nn3c(C)cc(C)nc3c21 | 879606 | [C][C][C][=C][Branch1][C][C][C][C][C][=Branch1][C][=O][N][C][=N][N][C][Branch1][C][C][=C][C][Branch1][C][C][=N][C][Ring1][Branch2][=C][Ring1][O][Ring1][S] | C=4(C)C1CC(=O)Nc2nn3c(C)cc(C)nc3c21.CCC=4 |
COc1ccccc1CNC(=O)CC(c1cccs1)n1cccc1 | 281062 | [C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][C][C][Branch1][Branch2][C][=C][C][=C][S][Ring1][Branch1][N][C][=C][C][=C][Ring1][Branch1] | c13ccccc17.C2(=O)CC56.c16cccs1.n15cccc1.CO3.C47.N24 |
Cc1cc(C(=O)N2CCC(O)C2Cc2cccnc2)no1 | 1512364 | [C][C][=C][C][Branch2][Ring1][Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][Ring1][=Branch1][C][C][=C][C][=C][N][=C][Ring1][=Branch1][=N][O][Ring2][Ring1][Ring2] | N13CCC(O)C15.Cc1cc4no1.c16cccnc1.C34=O.C56 |
COc1cc(C(=O)NC(C)c2ccncc2)nc2c(C)cc(F)cc12 | 1854424 | [C][O][C][=C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=C][C][=N][C][=C][Ring1][=Branch1][=N][C][=C][Branch1][C][C][C][=C][Branch1][C][F][C][=C][Ring2][Ring1][#Branch1][Ring1][Branch2] | c14cc6nc2c(C)cc(F)cc12.c17ccncc1.C36=O.C57C.CO4.N35 |
O=C(Nc1ccc2ncnc(N3CCCCC3)c2c1)c1ccncc1 | 867457 | [O][=C][Branch2][Ring1][#Branch2][N][C][=C][C][=C][N][=C][N][=C][Branch1][=Branch2][N][C][C][C][C][C][Ring1][=Branch1][C][Ring1][N][=C][Ring1][S][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16ccc2ncnc5c2c1.N15CCCCC1.c17ccncc1.O=C47.N46 |
COc1ccc(C(C#N)NC(=O)C(C)C)c(OC)c1 | 1662853 | [C][O][C][=C][C][=C][Branch1][S][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][Branch1][C][C][C][C][Branch1][Ring1][O][C][=C][Ring1][P] | c13ccc6c4c1.C2(=O)C(C)C.C56C#N.CO3.N25.O4C |
COC(=O)Cc1csc(NCCC(C)(C)C)n1 | 1262556 | [C][O][C][=Branch1][C][=O][C][C][=C][S][C][Branch1][N][N][C][C][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][N] | c15csc4n1.C3CC(C)(C)C.C2(=O)C5.CO2.N34 |
CCc1noc(CC)c1CC(=O)Nc1cccc(C)c1O | 1310860 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][O] | c13cccc(C)c1O.c14noc5c16.C6C2=O.CC4.C5C.N23 |
COc1ccc(CCNS(=O)(=O)N2CCCC(C)C2)cc1 | 1628754 | [C][O][C][=C][C][=C][Branch2][Ring1][=Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][C][C][Branch1][C][C][C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring1] | N4S(=O)(=O)N1CCCC(C)C1.c13ccc5cc1.C5C4.CO3 |
CC(NC(=O)C(C)N1CCN(CC(F)F)CC1)c1ccc(F)cc1 | 794891 | [C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][C][N][Branch1][#Branch1][C][C][Branch1][C][F][F][C][C][Ring1][#Branch2][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | N14CCN5CC1.c16ccc(F)cc1.C2(=O)C4C.C5C(F)F.CC36.N23 |
O=C(CC1CCCO1)Nc1nc(C2CC2)cs1 | 1654073 | [O][=C][Branch1][=Branch2][C][C][C][C][C][O][Ring1][Branch1][N][C][=N][C][Branch1][=Branch1][C][C][C][Ring1][Ring1][=C][S][Ring1][Branch2] | c14nc6cs1.C15CCCO1.O=C3C5.C16CC1.N34 |
CCOC(=O)CCN1CCN(C(=O)Cc2c[nH]c3ccccc23)CC1 | 752563 | [C][C][O][C][=Branch1][C][=O][C][C][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.N17CCN5CC1.C4(=O)CC7.C5(=O)C8.CC6.O46 |
CN(C(=O)c1cnc(Cc2ccc(F)cc2)s1)c1nccs1 | 1863754 | [C][N][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][C][=C][N][=C][Branch1][=N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][S][Ring1][=N][C][=N][C][=C][S][Ring1][Branch1] | c17ccc(F)cc1.c15cnc6s1.c14nccs1.CN34.C35=O.C67 |
COCCCCNC(=O)NC(C)C(=O)N1CCCCC1 | 700070 | [C][O][C][C][C][C][N][C][=Branch1][C][=O][N][C][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1] | N14CCCCC1.C5CCC6.C7(C)C4=O.C23=O.CO5.N26.N37 |
Cc1nc(-c2cccc(OCc3nc(CC(C)C)no3)c2)no1 | 1190587 | [C][C][=N][C][Branch2][Ring1][=N][C][=C][C][=C][C][Branch2][Ring1][C][O][C][C][=N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][=N][O][Ring1][=Branch2][=C][Ring1][P][=N][O][Ring2][Ring1][=Branch1] | c18cccc5c1.Cc1nc8no1.c16nc7no1.C7C(C)C.O45.C46 |
CC(OC(=O)Cn1cnnn1)C(=O)Nc1ccc2ccccc2c1 | 148983 | [C][C][Branch1][=C][O][C][=Branch1][C][=O][C][N][C][=N][N][=N][Ring1][Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2] | c16ccc2ccccc2c1.CC5C4=O.n17cnnn1.C3(=O)C7.O35.N46 |
COC(=O)c1ccc(NC(=O)Nc2c(C)n[nH]c2C)cc1F | 1911640 | [C][O][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][N][C][=Branch1][C][=O][N][C][C][Branch1][C][C][=N][NH1][C][=Ring1][=Branch1][C][C][=C][Ring1][P][F] | c18ccc6cc1F.c17c(C)n[nH]c1C.C38=O.C45=O.CO3.N46.N57 |
COC(=O)c1c(NC(=O)c2cccc(F)c2)sc(C)c1C | 60909 | [C][O][C][=Branch1][C][=O][C][=C][Branch1][P][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][S][C][Branch1][C][C][=C][Ring1][S][C] | c16c5sc(C)c1C.c17cccc(F)c1.C36=O.C47=O.CO3.N45 |
CC1=NC(=O)C2C(=N1)NC(=O)CC2c1cc(F)ccc1F | 1641149 | [C][C][=N][C][=Branch1][C][=O][C][C][=Branch1][Ring2][=N][Ring1][#Branch1][N][C][=Branch1][C][=O][C][C][Ring1][Branch2][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][F] | CC1=NC(=O)C2C(=N1)NC(=O)CC23.c13cc(F)ccc1F |
O=C(Cc1cn2ccsc2n1)NCCCc1nc2ccccc2[nH]1 | 1799293 | [O][=C][Branch1][=C][C][C][=C][N][C][=C][S][C][Ring1][Branch1][=N][Ring1][Branch2][N][C][C][C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2] | c16nc2ccccc2[nH]1.c15cn2ccsc2n1.O=C3C5.C4CC6.N34 |
CC1(C)CN(CC(=O)NCc2ccc(F)cc2)CCO1 | 409762 | [C][C][Branch1][C][C][C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][O][Ring2][Ring1][Ring1] | CC1(C)CN4CCO1.c16ccc(F)cc1.C4C3=O.N35.C56 |
Cc1cccc(CC(=O)NC2CC(=O)N(c3ccccc3)C2)c1 | 92192 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][C][=Branch1][C][=O][N][C][C][C][=Branch1][C][=O][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Ring1][N][=C][Ring2][Ring1][=Branch1] | Cc1cccc6c1.C15CC(=O)N7C1.c17ccccc1.C6C4=O.N45 |
CC(C)(O)CN1CCN(C(=O)c2ccc(CNC(N)=O)cc2)CC1 | 949104 | [C][C][Branch1][C][C][Branch1][C][O][C][N][C][C][N][Branch2][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][C][N][C][Branch1][C][N][=O][C][=C][Ring1][O][C][C][Ring2][Ring1][Ring1] | N15CCN3CC1.c17ccc8cc1.CC(C)(O)C5.C37=O.C4(N)=O.C68.N46 |
Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n1Cc1ccco1 | 1766644 | [C][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][O][C][C][=Branch1][C][=O][N][Ring1][P][C][C][=C][C][=C][O][Ring1][Branch1] | Cc1nc2c(c(=O)c3ccccc3n2C)c(=O)n14.c15ccco1.C45 |
CCOc1ccc(-c2nnc(SCCCO)n2N)cc1 | 1041264 | [C][C][O][C][=C][C][=C][Branch1][S][C][=N][N][=C][Branch1][=Branch1][S][C][C][C][O][N][Ring1][#Branch2][N][C][=C][Ring1][P] | c14ccc7cc1.c17nnc6n1N.C5CCO.CC3.O34.S56 |
Cc1csc(NC(=O)CSc2nnnn2C2CCOCC2)n1 | 957273 | [C][C][=C][S][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][C][S][C][=N][N][=N][N][Ring1][Branch1][C][C][C][O][C][C][Ring1][=Branch1][=N][Ring2][Ring1][Branch1] | Cc1csc5n1.c17nnnn16.C16CCOCC1.C3(=O)C4.N35.S47 |
CC(C)NS(=O)(=O)c1ccc(F)c(C(=O)N2CCC2)c1 | 1052546 | [C][C][Branch1][C][C][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][Branch1][C][F][C][Branch1][O][C][=Branch1][C][=O][N][C][C][C][Ring1][Ring2][=C][Ring1][=N] | S5(=O)(=O)c1ccc(F)c6c1.N13CCC1.CC4C.C36=O.N45 |
O=C(CSc1nnc(COc2ccccc2)o1)Nc1ccncc1 | 820727 | [O][=C][Branch2][Ring1][=Branch1][C][S][C][=N][N][=C][Branch1][O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][=N][N][C][=C][C][=N][C][=C][Ring1][=Branch1] | c19nnc8o1.c15ccccc1.c17ccncc1.O=C3C6.S69.C48.O45.N37 |
CCC(=O)c1cccc(NC(=O)NCc2ncc[nH]2)c1 | 1423613 | [C][C][C][=Branch1][C][=O][C][=C][C][=C][C][Branch1][#C][N][C][=Branch1][C][=O][N][C][C][=N][C][=C][NH1][Ring1][Branch1][=C][Ring1][S] | c17cccc6c1.c18ncc[nH]1.CCC7=O.C34=O.N36.N45.C58 |
COCCOCC(=O)Oc1ccc(Cl)c(Cl)c1 | 1056208 | [C][O][C][C][O][C][C][=Branch1][C][=O][O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][Cl][=C][Ring1][Branch2] | c16ccc(Cl)c(Cl)c1.C5C2=O.C3C4.CO3.O45.O26 |
Cc1nc2ncc3c(=O)n(CC(=O)N4CCCC4)ccc3n2n1 | 1227641 | [C][C][N][=C][N][=C][C][C][=Branch1][C][=O][N][Branch1][=N][C][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=Ring1][#C][N][Ring2][Ring1][Ring1][N][=Ring2][Ring1][=Branch1] | Cc1nc2ncc3c(=O)n6ccc3n2n1.N15CCCC1.C6C5=O |
COCC(NC(=O)CNc1ccccc1)C(C)C | 1292028 | [C][O][C][C][Branch1][S][N][C][=Branch1][C][=O][C][N][C][=C][C][=C][C][=C][Ring1][=Branch1][C][Branch1][C][C][C] | C3C4C(C)C.c16ccccc1.C2(=O)C5.CO3.N24.N56 |
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