SMILES large_stringlengths 17 56 | ID large_stringlengths 1 7 | SELFIES stringlengths 63 275 | SAFE stringlengths 20 78 |
|---|---|---|---|
CC(O)c1cn(C2CCN(C(=O)CCc3ccsc3)CC2)nn1 | 1801798 | [C][C][Branch1][C][O][C][=C][N][Branch2][Ring1][Branch2][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][C][C][C][C][=C][S][C][=Ring1][Branch1][C][C][Ring1][#C][N][=N][Ring2][Ring1][Ring2] | C17CCN4CC1.c15cn7nn1.C4(=O)CC6.c16ccsc1.CC5O |
CCNC(=O)c1ccc(NC(=O)c2cccnc2)c(C)c1 | 763137 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][Branch1][C][C][=C][Ring1][S] | c17ccc6c(C)c1.c18cccnc1.C37=O.C48=O.CC5.N35.N46 |
CCC(C)Oc1ccc(NC(=O)C(C)NC(C)=O)cc1 | 894642 | [C][C][C][Branch1][C][C][O][C][=C][C][=C][Branch1][S][N][C][=Branch1][C][=O][C][Branch1][C][C][N][C][Branch1][C][C][=O][C][=C][Ring1][#C] | c15ccc7cc1.C2(=O)C6C.CCC4C.C3(C)=O.O45.N27.N36 |
O=C(Cc1ccc(NC(=O)C2CCCCC2)cc1)NC1CC1 | 258019 | [O][=C][Branch2][Ring1][=Branch2][C][C][=C][C][=C][Branch1][=C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][=C][Ring1][#C][N][C][C][C][Ring1][Ring1] | c18ccc5cc1.C17CCCCC1.O=C3C8.C47=O.C16CC1.N45.N36 |
c1cc(CN2CCOCC2C2CC2)c2c(c1)OCCCO2 | 1446500 | [C][=C][C][Branch1][#C][C][N][C][C][O][C][C][Ring1][=Branch1][C][C][C][Ring1][Ring1][=C][C][=Branch1][Ring2][=C][Ring1][S][O][C][C][C][O][Ring1][Branch2] | c1cc4c2c(c1)OCCCO2.N13CCOCC15.C15CC1.C34 |
Cc1cccc(CN(C2CC2)S(=O)(=O)c2cn[nH]c2)c1 | 1639458 | [C][C][=C][C][=C][C][Branch2][Ring1][Branch2][C][N][Branch1][=Branch1][C][C][C][Ring1][Ring1][S][=Branch1][C][=O][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][=C][Ring2][Ring1][Ring1] | S4(=O)(=O)c1cn[nH]c1.Cc1cccc6c1.N345.C15CC1.C36 |
COc1cc(CC(=O)NC2CCN(S(C)(=O)=O)CC2)ccc1C | 596959 | [C][O][C][=C][C][Branch2][Ring1][=Branch2][C][C][=Branch1][C][=O][N][C][C][C][N][Branch1][=Branch2][S][Branch1][C][C][=Branch1][C][=O][=O][C][C][Ring1][#Branch2][=C][C][=C][Ring2][Ring1][Ring2][C] | c14cc7ccc1C.C16CCN5CC1.C7C3=O.S5(C)(=O)=O.CO4.N36 |
O=C(c1ccco1)N1CCN(C(=O)c2cccc3nscc23)CC1 | 1170907 | [O][=C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][N][C][C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][=C][C][=C][C][=N][S][C][=C][Ring1][=Branch2][Ring1][Branch1][C][C][Ring1][P] | c17cccc2nscc12.N14CCN5CC1.c16ccco1.O=C46.C57=O |
O=C(Nc1ccc(-c2c[nH]cn2)cc1)c1cscn1 | 848043 | [O][=C][Branch2][Ring1][Ring1][N][C][=C][C][=C][Branch1][Branch2][C][=C][NH1][C][=N][Ring1][Branch1][C][=C][Ring1][O][C][=C][S][C][=N][Ring1][Branch1] | c14ccc6cc1.c16c[nH]cn1.c15cscn1.O=C35.N34 |
O=C(C1CCOCC1)N1CCCc2cc(F)ccc21 | 992816 | [O][=C][Branch1][=Branch2][C][C][C][O][C][C][Ring1][=Branch1][N][C][C][C][C][=C][C][Branch1][C][F][=C][C][=C][Ring1][#Branch1][Ring1][O] | N13CCCc2cc(F)ccc21.C14CCOCC1.O=C34 |
COCCNC(=O)c1cc2c(s1)-c1cc(C)sc1CC2 | 341249 | [C][O][C][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Ring2][S][Ring1][Branch1][C][C][=C][Branch1][C][C][S][C][=Ring1][=Branch1][C][C][Ring1][O] | c16cc2c(s1)-c1cc(C)sc1CC2.C4C5.C36=O.CO4.N35 |
CC(C(=O)N(C)Cc1ccccc1)N1CCn2c(nn(C)c2=O)C1 | 1396321 | [C][C][Branch2][Ring1][C][C][=Branch1][C][=O][N][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][N][C][C][N][C][=Branch1][#Branch2][=N][N][Branch1][C][C][C][Ring1][=Branch1][=O][C][Ring1][O] | N14CCn2c(nn(C)c2=O)C1.c16ccccc1.CC4C3=O.N35C.C56 |
CNC(=O)c1cn[nH]c1C1(C)CCN(C(=O)c2cccnc2)CC1 | 1699080 | [C][N][C][=Branch1][C][=O][C][C][=N][NH1][C][=Ring1][Branch1][C][Branch1][C][C][C][C][N][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][N][=C][Ring1][=Branch1][C][C][Ring1][#C] | C17(C)CCN4CC1.c15cn[nH]c17.c16cccnc1.C35=O.C46=O.CN3 |
O=C(Nc1nc2ccccc2s1)C1CC=CCC1 | 160898 | [O][=C][Branch1][#C][N][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring1][=Branch2][C][C][C][=C][C][C][Ring1][=Branch1] | c14nc2ccccc2s1.C15CC=CCC1.O=C35.N34 |
COC(=O)C(C)CN(C)C(=O)C(C)n1cncn1 | 574933 | [C][O][C][=Branch1][C][=O][C][Branch1][C][C][C][N][Branch1][C][C][C][=Branch1][C][=O][C][Branch1][C][C][N][C][=N][C][=N][Ring1][Branch1] | C2(=O)C(C)C4.C3(=O)C5C.n15cncn1.N34C.CO2 |
CC(=O)N1CCN(c2ccccc2CNc2cc(F)cc(F)c2)CC1 | 1368215 | [C][C][=Branch1][C][=O][N][C][C][N][Branch2][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=C][C][Branch1][C][F][=C][C][Branch1][C][F][=C][Ring1][Branch2][C][C][Ring2][Ring1][=Branch1] | c16cc(F)cc(F)c1.N13CCN5CC1.c15ccccc17.CC3=O.C47.N46 |
COC(=O)CC(NC(=O)c1ccccc1F)c1ccc(Cl)cc1 | 262434 | [C][O][C][=Branch1][C][=O][C][C][Branch1][#C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F][C][=C][C][=C][Branch1][C][Cl][C][=C][Ring1][#Branch1] | c15ccccc1F.c16ccc(Cl)cc1.C2(=O)CC46.C35=O.CO2.N34 |
CNC(=O)C1CN(Cc2noc(C(C)(C)C)n2)c2ccccc2O1 | 1840285 | [C][N][C][=Branch1][C][=O][C][C][N][Branch2][Ring1][Ring1][C][C][=N][O][C][Branch1][=Branch2][C][Branch1][C][C][Branch1][C][C][C][=N][Ring1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][Ring2] | C15CN4c2ccccc2O1.c16noc7n1.C7(C)(C)C.C35=O.CN3.C46 |
O=C(CCc1ccccc1Cl)NCc1cn(-c2ccccc2)nn1 | 1302152 | [O][=C][Branch1][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][Cl][N][C][C][=C][N][Branch1][=Branch2][C][=C][C][=C][C][=C][Ring1][=Branch1][N][=N][Ring1][O] | c16ccccc1Cl.c15cn7nn1.c17ccccc1.O=C3CC6.N34.C45 |
N#Cc1cccc(C(=O)Nc2cccc(-n3cnnc3)c2)c1 | 423510 | [N][#C][C][=C][C][=C][C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][Branch2][N][C][=N][N][=C][Ring1][Branch1][=C][Ring1][O][=C][Ring2][Ring1][Ring2] | N#Cc1cccc6c1.c15cccc7c1.n17cnnc1.C46=O.N45 |
CCCCCOc1ccc(-c2n[nH]c(=O)cc2N)cc1 | 654178 | [C][C][C][C][C][O][C][=C][C][=C][Branch1][=N][C][=N][NH1][C][=Branch1][C][=O][C][=C][Ring1][#Branch1][N][C][=C][Ring1][=C] | c15n[nH]c(=O)cc1N.c14ccc5cc1.CCCCC3.O34 |
Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(O)CC1 | 390873 | [C][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][C][=Branch1][C][=O][O][N][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][C][Branch1][C][O][C][C][Ring1][#Branch1] | Cc1c3c(=O)on1C2=O.N12CCC(O)CC1.C3(C)C |
CC(C)(C)OC(=O)N1CCC2(CCC(=O)NC2)CC1 | 1916313 | [C][C][Branch1][C][C][Branch1][C][C][O][C][=Branch1][C][=O][N][C][C][C][Branch1][O][C][C][C][=Branch1][C][=O][N][C][Ring1][#Branch1][C][C][Ring1][N] | N14CCC2(CCC(=O)NC2)CC1.CC5(C)C.C34=O.O35 |
COc1ccc(C(=O)OCC(=O)Nc2cc(C)cc(C)c2)cc1OC | 77441 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch2][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][Branch1][C][C][=C][C][Branch1][C][C][=C][Ring1][Branch2][C][=C][Ring2][Ring1][Branch1][O][C] | c16ccc9cc17.c18cc(C)cc(C)c1.C5C4=O.C39=O.CO6.O35.N48.O7C |
N#CC(NC(=O)Cc1c[nH]c2ccccc12)c1ccncc1 | 710423 | [N][#C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][C][C][=C][NH1][C][=C][C][=C][C][=C][Ring1][=Branch2][Ring1][=Branch1][C][=C][C][=N][C][=C][Ring1][=Branch1] | c16c[nH]c2ccccc12.c15ccncc1.N#CC45.C3(=O)C6.N34 |
CCc1noc(CC)c1CNC(=O)NCc1ccc(F)c(C)c1 | 1293725 | [C][C][C][=N][O][C][Branch1][Ring1][C][C][=C][Ring1][#Branch1][C][N][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][Branch1][C][C][=C][Ring1][Branch2] | c19ccc(F)c(C)c1.c16noc7c18.C23=O.CC6.C7C.C48.N24.N35.C59 |
Cc1cccc(CNC(=O)Cn2ncc(N3CCOCC3)cc2=O)c1 | 365212 | [C][C][=C][C][=C][C][Branch2][Ring1][O][C][N][C][=Branch1][C][=O][C][N][N][=C][C][Branch1][=Branch2][N][C][C][O][C][C][Ring1][=Branch1][=C][C][Ring1][N][=O][=C][Ring2][Ring1][Branch2] | n17ncc6cc1=O.Cc1cccc8c1.N16CCOCC1.C4(=O)C7.C58.N45 |
CCN(CC(=O)OC)C(=O)c1ccc(NC(C)=O)s1 | 1647429 | [C][C][N][Branch1][Branch2][C][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][#Branch1][N][C][Branch1][C][C][=O][S][Ring1][=Branch2] | c18ccc7s1.C6C2=O.N356.C38=O.C4(C)=O.CC5.O2C.N47 |
CC(=O)Nc1nc(CS(=O)(=O)c2cccc(C)c2)cs1 | 688525 | [C][C][=Branch1][C][=O][N][C][=N][C][Branch2][Ring1][Ring2][C][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][=C][S][Ring1][S] | C5S(=O)(=O)c1cccc(C)c1.c14nc5cs1.CC3=O.N34 |
Nc1ncc(C(=O)NCc2csc(=O)[nH]2)cc1Cl | 1333345 | [N][C][=N][C][=C][Branch1][P][C][=Branch1][C][=O][N][C][C][=C][S][C][=Branch1][C][=O][NH1][Ring1][=Branch1][C][=C][Ring1][S][Cl] | Nc1ncc5cc1Cl.c16csc(=O)[nH]1.C35=O.N34.C46 |
Cc1cccnc1NC(=O)CC1CCN(C(=O)OC(C)(C)C)CC1 | 1685364 | [C][C][=C][C][=C][N][=C][Ring1][=Branch1][N][C][=Branch1][C][=O][C][C][C][C][N][Branch1][=C][C][=Branch1][C][=O][O][C][Branch1][C][C][Branch1][C][C][C][C][C][Ring1][=N] | Cc1cccnc16.C17CCN4CC1.C3(=O)C7.C5(C)(C)C.C24=O.N36.O25 |
Cc1noc(C)c1CCC(=O)Nc1ccc2cn[nH]c2c1 | 1806559 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=N][NH1][C][Ring1][Branch1][=C][Ring1][=Branch2] | c14ccc2cn[nH]c2c1.Cc1noc(C)c15.C5CC3=O.N34 |
CN(CC1=NS(=O)(=O)c2ccccc2N1)CC1CCCO1 | 1882921 | [C][N][Branch2][Ring1][=Branch1][C][C][=N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][Ring1][N][C][C][C][C][C][O][Ring1][Branch1] | C3C1=NS(=O)(=O)c2ccccc2N1.C15CCCO1.CN34.C45 |
NC(=O)CNC(=O)c1ccc(CNC(=O)C2CC3CCC2C3)cc1 | 1666932 | [N][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][C][C][N][C][=Branch1][C][=O][C][C][C][C][C][C][Ring1][=Branch1][C][Ring1][Branch1][C][=C][Ring1][P] | c19ccc%10cc1.C18CC2CCC1C2.NC(=O)C6.C49=O.C58=O.N46.C7%10.N57 |
CC(Cn1ccnc1)NC(=O)c1ccc(-n2cccc2)c(F)c1 | 951233 | [C][C][Branch1][=Branch2][C][N][C][=C][N][=C][Ring1][Branch1][N][C][=Branch1][C][=O][C][=C][C][=C][Branch1][Branch2][N][C][=C][C][=C][Ring1][Branch1][C][Branch1][C][F][=C][Ring1][N] | c15ccc7c(F)c1.n16ccnc1.n17cccc1.CC4C6.C35=O.N34 |
Cc1nnnn1-c1cccc(NC(=O)NCCc2ccccc2)c1 | 610914 | [C][C][=N][N][=N][N][Ring1][Branch1][C][=C][C][=C][C][Branch1][P][N][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=C][Ring2][Ring1][C] | c18cccc6c1.Cc1nnnn18.c17ccccc1.C34=O.C5C7.N36.N45 |
Cc1cc2n(n1)CCC(=O)N2CCCC(=O)NCc1ccc(F)cc1 | 339553 | [C][C][C][=C][N][Branch1][Ring2][N][=Ring1][Branch1][C][C][C][=Branch1][C][=O][N][Ring1][Branch2][C][C][C][C][=Branch1][C][=O][N][C][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | Cc1cc2n(n1)CCC(=O)N2CCCC3=O.c15ccc(F)cc1.N34.C45 |
Cc1cccc(C(=O)N2CCCc3ncccc32)n1 | 1688506 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][C][C][C][=N][C][=C][C][=C][Ring1][=Branch1][Ring1][#Branch2][=N][Ring2][Ring1][C] | N14CCCc2ncccc21.Cc1cccc5n1.C45=O |
CCOC(=O)C12CC3CC(C1)CC(C(=O)OCC)(C3)C2 | 85858 | [C][C][O][C][=Branch1][C][=O][C][C][C][C][C][Branch1][Ring2][C][Ring1][=Branch1][C][C][Branch1][Branch2][C][=Branch1][C][=O][O][C][C][Branch1][Ring2][C][Ring1][N][C][Ring1][#C] | C128CC3CC(C1)CC9(C3)C2.C48=O.C59=O.CC6.O46.O57.C7C |
O=C(NC1CC1)c1ccc(Cl)c(NC(=O)c2cccs2)c1 | 278353 | [O][=C][Branch1][#Branch1][N][C][C][C][Ring1][Ring1][C][=C][C][=C][Branch1][C][Cl][C][Branch1][=N][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][=C][Ring1][#C] | c18ccc(Cl)c5c1.c17cccs1.O=C38.C16CC1.C47=O.N36.N45 |
O=C(C1CC2CCC1O2)N(Cc1c(F)cccc1Cl)C1CC1 | 1041900 | [O][=C][Branch1][N][C][C][C][C][C][C][Ring1][=Branch1][O][Ring1][Branch1][N][Branch1][=C][C][C][=C][Branch1][C][F][C][=C][C][=C][Ring1][#Branch1][Cl][C][C][C][Ring1][Ring1] | c17c(F)cccc1Cl.C16CC2CCC1O2.O=C36.N345.C15CC1.C47 |
Cc1noc(C)c1CCC(=O)Nc1n[nH]c(CCc2ccccc2)n1 | 1501936 | [C][C][=N][O][C][Branch1][C][C][=C][Ring1][=Branch1][C][C][C][=Branch1][C][=O][N][C][=N][NH1][C][Branch1][O][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][=N][Ring1][=N] | Cc1noc(C)c16.c14n[nH]c5n1.c17ccccc1.C6CC3=O.C5C7.N34 |
COCc1cc(C(=O)NCC(C)(O)c2ccc(F)cc2)no1 | 1320032 | [C][O][C][C][=C][C][Branch2][Ring1][=Branch2][C][=Branch1][C][=O][N][C][C][Branch1][C][C][Branch1][C][O][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][=N][O][Ring2][Ring1][Ring1] | c18ccc(F)cc1.c17cc6no1.C5C8(C)O.C36=O.CO4.C47.N35 |
Cn1ccnc1CN1CCCN(C(=O)COc2ccccc2)CC1 | 949527 | [C][N][C][=C][N][=C][Ring1][Branch1][C][N][C][C][C][N][Branch1][#C][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][P] | N16CCCN3CC1.Cn1ccnc17.c15ccccc1.C3(=O)C4.C67.O45 |
COC(=O)CCCC(=O)c1ccc(Cl)c(C)c1 | 1068652 | [C][O][C][=Branch1][C][=O][C][C][C][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][Branch2] | C2(=O)CCCC3=O.c13ccc(Cl)c(C)c1.CO2 |
CCN1C(C(=O)c2ccccc2)C(=O)c2ccccc2S1(=O)=O | 56171 | [C][C][N][C][Branch1][=N][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][S][Ring2][Ring1][Ring1][=Branch1][C][=O][=O] | N13C4C(=O)c2ccccc2S1(=O)=O.c15ccccc1.C45=O.CC3 |
CC(C)C(=O)NC(n1nnc2ccccc21)C(Cl)(Cl)Cl | 68240 | [C][C][Branch1][C][C][C][=Branch1][C][=O][N][C][Branch1][=C][N][N][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][Ring1][=Branch2][C][Branch1][C][Cl][Branch1][C][Cl][Cl] | n15nnc2ccccc21.C45C(Cl)(Cl)Cl.CC(C)C3=O.N34 |
NC(=O)c1ccc(OCCC(=O)N2CCc3ccccc3CC2)cc1 | 1458468 | [N][C][=Branch1][C][=O][C][=C][C][=C][Branch2][Ring1][#Branch1][O][C][C][C][=Branch1][C][=O][N][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][Ring1][O][C][=C][Ring2][Ring1][=Branch1] | N14CCc2ccccc2CC1.c17ccc6cc1.C5CC4=O.NC7=O.O56 |
CSc1cccc(NC(=O)N2CCCCC2CCn2cccn2)c1 | 1008296 | [C][S][C][=C][C][=C][C][Branch2][Ring1][#Branch1][N][C][=Branch1][C][=O][N][C][C][C][C][C][Ring1][=Branch1][C][C][N][C][=C][C][=N][Ring1][Branch1][=C][Ring2][Ring1][=Branch1] | c18cccc5c1.N14CCCCC17.n16cccn1.C34=O.C7C6.CS8.N35 |
O=C(Nc1nn2c(-c3ccco3)nnc2s1)c1ccc(F)cc1 | 143458 | [O][=C][Branch2][Ring1][#Branch1][N][C][=N][N][C][Branch1][Branch2][C][=C][C][=C][O][Ring1][Branch1][=N][N][=C][Ring1][#Branch2][S][Ring1][=N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1] | c15nn2c7nnc2s1.c16ccc(F)cc1.c17ccco1.O=C46.N45 |
CN(C(=O)CNC(=O)c1cccs1)C1CCCCC1 | 295507 | [C][N][Branch2][Ring1][C][C][=Branch1][C][=O][C][N][C][=Branch1][C][=O][C][=C][C][=C][S][Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | C15CCCCC1.c16cccs1.C2(=O)C4.CN25.C36=O.N34 |
CCN(C(=O)CN1CCN(CC(=O)N2CCOCC2)CC1)C1CC1 | 1893440 | [C][C][N][Branch2][Ring1][=N][C][=Branch1][C][=O][C][N][C][C][N][Branch1][=C][C][C][=Branch1][C][=O][N][C][C][O][C][C][Ring1][=Branch1][C][C][Ring1][#C][C][C][C][Ring1][Ring1] | N16CCN7CC1.N14CCOCC1.C3(=O)C6.C7C4=O.N358.C18CC1.CC5 |
CCC1COC(C)CN1S(=O)(=O)c1c[nH]nc1N | 491360 | [C][C][C][C][O][C][Branch1][C][C][C][N][Ring1][#Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][NH1][N][=C][Ring1][Branch1][N] | S2(=O)(=O)c1c[nH]nc1N.C13COC(C)CN12.CC3 |
Cc1ccc(C(=O)Nc2ccc(-c3ncc(C(C)C)o3)cc2)c(=O)[nH]1 | 1870032 | [C][C][=C][C][=C][Branch2][Ring1][=C][C][=Branch1][C][=O][N][C][=C][C][=C][Branch1][#C][C][=N][C][=C][Branch1][=Branch1][C][Branch1][C][C][C][O][Ring1][Branch2][C][=C][Ring1][=C][C][=Branch1][C][=O][NH1][Ring2][Ring1][Branch2] | Cc1ccc6c(=O)[nH]1.c15ccc8cc1.c18ncc7o1.C46=O.C7(C)C.N45 |
C=CCNC(=O)c1ccc2c(c1)CCN2S(=O)(=O)CC | 254656 | [C][=C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][C][C][N][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][C][C] | c16ccc2c(c1)CCN25.S5(=O)(=O)CC.C=CC4.C36=O.N34 |
C#CCNC(=O)c1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1C | 349849 | [C][#C][C][N][C][=Branch1][C][=O][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][=C][Ring1][P][C] | c17cc(S5(=O)=O)ccc1C.c16ccc(C)cc1.C#CC4.C37=O.N34.N56 |
c1ccc(C2(CNCc3ccncc3)CCOCC2)cc1 | 1095684 | [C][=C][C][=C][Branch2][Ring1][=Branch1][C][Branch1][N][C][N][C][C][=C][C][=N][C][=C][Ring1][=Branch1][C][C][O][C][C][Ring1][#C][C][=C][Ring2][Ring1][Branch1] | C168CCOCC1.c1ccc8cc1.c17ccncc1.C46.N45.C57 |
CSc1ccc(CN(CCO)C(=O)c2ccc[nH]2)cc1 | 1843357 | [C][S][C][=C][C][=C][Branch2][Ring1][Ring1][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][C][=C][C][=C][NH1][Ring1][Branch1][C][=C][Ring2][Ring1][C] | c18ccc7cc1.c16ccc[nH]1.N345.C5CO.C36=O.CS8.C47 |
COCCN1CC2(CCCN(c3ccc(C)nn3)C2)CCC1=O | 1240905 | [C][O][C][C][N][C][C][Branch2][Ring1][Branch1][C][C][C][N][Branch1][N][C][=C][C][=C][Branch1][C][C][N][=N][Ring1][#Branch1][C][Ring1][=N][C][C][C][Ring2][Ring1][C][=O] | N16CC2(CCCN5C2)CCC1=O.c15ccc(C)nn1.C4C6.CO4 |
OCc1ccc(COc2cccc3cccnc23)o1 | 1645803 | [O][C][C][=C][C][=C][Branch1][P][C][O][C][=C][C][=C][C][=C][C][=C][N][=C][Ring1][#Branch2][Ring1][=Branch1][O][Ring1][P] | c15cccc2cccnc12.c16ccc7o1.OC6.C47.O45 |
Cc1cc(C)c(NC(=O)CN(C)S(C)(=O)=O)c(C)n1 | 1555798 | [C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][S][Branch1][C][C][=Branch1][C][=O][=O][C][Branch1][C][C][=N][Ring2][Ring1][C] | Cc1cc(C)c5c(C)n1.C2(=O)C3.S4(C)(=O)=O.N34C.N25 |
CCOC(=O)c1csc(CNC(=O)c2cc(C)on2)n1 | 1062869 | [C][C][O][C][=Branch1][C][=O][C][=C][S][C][Branch1][P][C][N][C][=Branch1][C][=O][C][C][=C][Branch1][C][C][O][N][=Ring1][=Branch1][=N][Ring1][#C] | c17csc9n1.c18cc(C)on1.C37=O.C48=O.CC5.O35.C69.N46 |
COC(=O)CCCCC(=O)n1nc(C)c2c1CC1C2C1(C)C | 53273 | [C][O][C][=Branch1][C][=O][C][C][C][C][C][=Branch1][C][=O][N][N][=C][Branch1][C][C][C][=C][Ring1][=Branch1][C][C][C][Ring1][Branch1][C][Ring1][Ring1][Branch1][C][C][C] | C3(=O)CCCCC(=O)n1nc(C)c2c1CC1C2C1(C)C.CO3 |
O=C(c1scnc1C1CC1)N(Cc1ccoc1)C1CCCCC1 | 1355039 | [O][=C][Branch1][=N][C][S][C][=N][C][=Ring1][Branch1][C][C][C][Ring1][Ring1][N][Branch1][=Branch2][C][C][C][=C][O][C][=Ring1][Branch1][C][C][C][C][C][C][Ring1][=Branch1] | c15scnc17.C14CCCCC1.c16ccoc1.O=C25.C17CC1.N234.C36 |
COCC(=O)N1CCC(C(=O)c2ccc(C)cc2C)CC1 | 531250 | [C][O][C][C][=Branch1][C][=O][N][C][C][C][Branch1][P][C][=Branch1][C][=O][C][=C][C][=C][Branch1][C][C][C][=C][Ring1][#Branch1][C][C][C][Ring1][S] | c16ccc(C)cc1C.N13CCC5CC1.C4C3=O.C56=O.CO4 |
Cc1cc(NC(=O)NCC2(CO)CCOCC2)c2ncccc2c1 | 1425586 | [C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][Branch1][Ring1][C][O][C][C][O][C][C][Ring1][Branch2][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring2][Ring1][#Branch1] | Cc1cc6c2ncccc2c1.C178CCOCC1.C34=O.N36.N45.C57.C8O |
CCCNC(=O)Cn1nncc1-c1cccc(N)c1 | 842199 | [C][C][C][N][C][=Branch1][C][=O][C][N][N][=N][C][=C][Ring1][Branch1][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c15cccc(N)c1.n14nncc15.C2(=O)C4.CCC3.N23 |
COc1ccc(C(=O)OCC(=O)Nc2cccc(C)c2)cc1 | 74354 | [C][O][C][=C][C][=C][Branch2][Ring1][#Branch1][C][=Branch1][C][=O][O][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][Branch1][C][C][=C][Ring1][#Branch1][C][=C][Ring2][Ring1][Ring2] | c16ccc8cc1.c17cccc(C)c1.C5C4=O.C38=O.CO6.O35.N47 |
COc1ccc(F)c(NC(=O)NCCOc2cccc(F)c2)c1 | 1905332 | [C][O][C][=C][C][=C][Branch1][C][F][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][N][C][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][Branch1] | c16ccc(F)c9c1.c17cccc(F)c1.C34=O.C8C5.CO6.N39.N48.O57 |
CCc1cc(C)c(C(=O)NC(CO)c2ccccc2)o1 | 1556978 | [C][C][C][=C][C][Branch1][C][C][=C][Branch2][Ring1][Ring1][C][=Branch1][C][=O][N][C][Branch1][Ring1][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring2][Ring1][C] | c16cc(C)c5o1.c17ccccc1.C47CO.C35=O.CC6.N34 |
CCNC(=O)c1cccc(NC(=O)COc2cccc(F)c2)c1 | 162720 | [C][C][N][C][=Branch1][C][=O][C][=C][C][=C][C][Branch2][Ring1][Ring1][N][C][=Branch1][C][=O][C][O][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=C][Ring2][Ring1][C] | c19cccc8c1.c16cccc(F)c1.C4(=O)C5.C39=O.CC7.N37.N48.O56 |
CCCC(=O)NC1CC(C)(C)Cc2nc(N3CCCC3)ncc21 | 225622 | [C][C][C][C][=Branch1][C][=O][N][C][C][C][Branch1][C][C][Branch1][C][C][C][C][=N][C][Branch1][Branch2][N][C][C][C][C][Ring1][Branch1][=N][C][=C][Ring1][O][Ring1][P] | N4C1CC(C)(C)Cc2nc5ncc21.CCCC4=O.N15CCCC1 |
CC(C)(C)C(C#N)NC(=O)CCSc1ccc2c(c1)OCCO2 | 1726884 | [C][C][Branch1][C][C][Branch1][C][C][C][Branch1][Ring1][C][#N][N][C][=Branch1][C][=O][C][C][S][C][=C][C][=C][C][=Branch1][Ring2][=C][Ring1][=Branch1][O][C][C][O][Ring1][#Branch1] | c16ccc2c(c1)OCCO2.CC(C)(C)C4C#N.C3(=O)CC5.N34.S56 |
O=C(c1ccc(F)cc1)N(CCO)Cc1ccccc1 | 220141 | [O][=C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][N][Branch1][Ring2][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1] | c15ccc(F)cc1.c16ccccc1.O=C25.N234.C3CO.C46 |
Cn1cc(NC(=O)NCC2(c3cccc(F)c3)CCOCC2)cn1 | 1575029 | [C][N][C][=C][Branch2][Ring1][=N][N][C][=Branch1][C][=O][N][C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][C][C][O][C][C][Ring1][=N][C][=N][Ring2][Ring1][#Branch1] | C189CCOCC1.c19cccc(F)c1.Cn1cc7cn1.C45=O.N47.N56.C68 |
CCOc1ccccc1NS(=O)(=O)c1ccccc1F | 80758 | [C][C][O][C][=C][C][=C][C][=C][Ring1][=Branch1][N][S][=Branch1][C][=O][=Branch1][C][=O][C][=C][C][=C][C][=C][Ring1][=Branch1][F] | S4(=O)(=O)c1ccccc1F.c13ccccc15.CC2.O23.N45 |
CCCOCc1ccccc1CNC(=O)N1CCC(C(N)=O)CC1 | 579180 | [C][C][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][N][C][=Branch1][C][=O][N][C][C][C][Branch1][=Branch1][C][Branch1][C][N][=O][C][C][Ring1][=Branch2] | c18ccccc19.N13CCC7CC1.CCC4.C23=O.C7(N)=O.O45.C58.C69.N26 |
CSc1cccc(NC(=O)NCc2nncn2C2CC2)c1 | 1284090 | [C][S][C][=C][C][=C][C][Branch2][Ring1][Ring2][N][C][=Branch1][C][=O][N][C][C][=N][N][=C][N][Ring1][Branch1][C][C][C][Ring1][Ring1][=C][Ring2][Ring1][Ring1] | c19cccc6c1.c17nncn18.C34=O.C18CC1.CS9.N36.N45.C57 |
CCOc1c(Br)cc(CN(C)CC(F)F)cc1OC | 1431903 | [C][C][O][C][=C][Branch1][C][Br][C][=C][Branch1][N][C][N][Branch1][C][C][C][C][Branch1][C][F][F][C][=C][Ring1][=C][O][C] | c13c4cc7cc1Br.C6C(F)F.N56C.CC2.O23.C57.O4C |
CCCN(CC(=O)Nc1ccccc1OC)c1ccc(C#N)cn1 | 1462567 | [C][C][C][N][Branch1][P][C][C][=Branch1][C][=O][N][C][=C][C][=C][C][=C][Ring1][=Branch1][O][C][C][=C][C][=C][Branch1][Ring1][C][#N][C][=N][Ring1][Branch2] | c16ccc(C#N)cn1.c17ccccc13.C5C2=O.CCC4.N456.N27.O3C |
CC(=O)c1nc2cccc(F)c2n1-c1cccc(N)c1 | 1881659 | [C][C][=Branch1][C][=O][C][=N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][N][Ring1][#Branch2][C][=C][C][=C][C][Branch1][C][N][=C][Ring1][#Branch1] | c13nc2cccc(F)c2n14.c14cccc(N)c1.CC3=O |
Cn1nccc1C(=O)N1CCCC(c2nc3ccccc3[nH]2)C1 | 1847613 | [C][N][N][=C][C][=C][Ring1][Branch1][C][=Branch1][C][=O][N][C][C][C][C][Branch1][=C][C][=N][C][=C][C][=C][C][=C][Ring1][=Branch1][NH1][Ring1][=Branch2][C][Ring1][#C] | c16nc2ccccc2[nH]1.N14CCCC6C1.Cn1nccc15.C45=O |
CC(=O)N1CCC(NC(=O)c2cc(-c3cccc(F)c3)no2)CC1 | 601992 | [C][C][=Branch1][C][=O][N][C][C][C][Branch2][Ring1][#Branch2][N][C][=Branch1][C][=O][C][=C][C][Branch1][N][C][=C][C][=C][C][Branch1][C][F][=C][Ring1][#Branch1][=N][O][Ring1][N][C][C][Ring2][Ring1][Branch1] | N14CCC6CC1.c18cccc(F)c1.c17cc8no1.CC4=O.C57=O.N56 |
COc1cccc(C(=O)Nc2nnc(C(C)C)s2)c1F | 1914319 | [C][O][C][=C][C][=C][C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][=N][N][=C][Branch1][=Branch1][C][Branch1][C][C][C][S][Ring1][Branch2][=C][Ring1][P][F] | c14cccc6c1F.c15nnc7s1.C36=O.C7(C)C.CO4.N35 |
CCn1cc(C(=O)NCC(C)CCO)c(=O)c2cc(Cl)ccc21 | 1749697 | [C][C][N][C][=C][Branch1][=C][C][=Branch1][C][=O][N][C][C][Branch1][C][C][C][C][O][C][=Branch1][C][=O][C][=C][C][Branch1][C][Cl][=C][C][=C][Ring1][#Branch1][Ring2][Ring1][Branch1] | n16cc5c(=O)c2cc(Cl)ccc21.C4C(C)CCO.C35=O.CC6.N34 |
O=C(NCCNC(=O)C1(c2ccc(F)cc2)CCCC1)C1CC1 | 588011 | [O][=C][Branch2][Ring1][=N][N][C][C][N][C][=Branch1][C][=O][C][Branch1][N][C][=C][C][=C][Branch1][C][F][C][=C][Ring1][#Branch1][C][C][C][C][Ring1][N][C][C][C][Ring1][Ring1] | c19ccc(F)cc1.C189CCCC1.O=C37.C5C6.C48=O.C17CC1.N35.N46 |
Cc1cnn(CCC(=O)NC(CC(C)C)c2ccccc2)c1 | 1234732 | [C][C][C][=N][N][Branch2][Ring1][=Branch2][C][C][C][=Branch1][C][=O][N][C][Branch1][#Branch1][C][C][Branch1][C][C][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=Ring2][Ring1][Branch1] | Cc1cnn5c1.C46CC(C)C.c16ccccc1.C5CC3=O.N34 |
Cc1cc(OCCC2OCCO2)cc(C)c1Cl | 552480 | [C][C][=C][C][Branch1][O][O][C][C][C][O][C][C][O][Ring1][Branch1][=C][C][Branch1][C][C][=C][Ring1][#C][Cl] | Cc1cc4cc(C)c1Cl.C15OCCO1.C3C5.O34 |
O=C1CCCN1c1ccc(C(=O)N2CCCC2c2ccccc2)cc1 | 1782879 | [O][=C][C][C][C][N][Ring1][Branch1][C][=C][C][=C][Branch2][Ring1][Ring2][C][=Branch1][C][=O][N][C][C][C][C][Ring1][Branch1][C][=C][C][=C][C][=C][Ring1][=Branch1][C][=C][Ring2][Ring1][Ring1] | c15ccc4cc1.O=C1CCCN15.N13CCCC16.c16ccccc1.C34=O |
CCOC(=O)C1CCN(c2ccc3ncccc3c2)CC1 | 1252300 | [C][C][O][C][=Branch1][C][=O][C][C][C][N][Branch1][#C][C][=C][C][=C][N][=C][C][=C][C][Ring1][=Branch1][=C][Ring1][#Branch2][C][C][Ring1][S] | c16ccc2ncccc2c1.C17CCN6CC1.C47=O.CC5.O45 |
CN(CC(=O)Nc1c(Cl)cccc1Cl)C(=O)c1cscn1 | 1085354 | [C][N][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][=C][Branch1][C][Cl][C][=C][C][=C][Ring1][#Branch1][Cl][C][=Branch1][C][=O][C][=C][S][C][=N][Ring1][Branch1] | c15c(Cl)cccc1Cl.c16cscn1.C4C2=O.CN34.C36=O.N25 |
Cc1ccc(NC(=O)CC2CSc3nc4c(c(=O)n32)CCC4)cc1 | 509961 | [C][C][=C][C][=C][Branch2][Ring1][=C][N][C][=Branch1][C][=O][C][C][C][S][C][=N][C][=C][Branch1][#Branch2][C][=Branch1][C][=O][N][Ring1][#Branch1][Ring1][#Branch2][C][C][C][Ring1][Branch2][C][=C][Ring2][Ring1][#Branch1] | C5(=O)CC1CSc2nc3c(c(=O)n21)CCC3.Cc1ccc6cc1.N56 |
Cc1ccc(C)c(NC(=O)CN(C)C(=O)C2CC2C)c1 | 173260 | [C][C][=C][C][=C][Branch1][C][C][C][Branch2][Ring1][Branch1][N][C][=Branch1][C][=O][C][N][Branch1][C][C][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][C][=C][Ring2][Ring1][Ring1] | Cc1ccc(C)c6c1.C3(=O)C5.C17CC1C.N45C.C47=O.N36 |
O=C(NCC(CO)Cc1ccccc1)C1CSc2ccccc2O1 | 1019273 | [O][=C][Branch1][P][N][C][C][Branch1][Ring1][C][O][C][C][=C][C][=C][C][=C][Ring1][=Branch1][C][C][S][C][=C][C][=C][C][=C][Ring1][=Branch1][O][Ring1][#Branch2] | C15CSc2ccccc2O1.C4C(C6)CO.c16ccccc1.O=C35.N34 |
COCCN(Cc1ccccc1)S(=O)(=O)N1CC(C)OCC1C | 1880406 | [C][O][C][C][N][Branch1][#Branch2][C][C][=C][C][=C][C][=C][Ring1][=Branch1][S][=Branch1][C][=O][=Branch1][C][=O][N][C][C][Branch1][C][C][O][C][C][Ring1][#Branch1][C] | N34S(=O)(=O)N1CC(C)OCC1C.c15ccccc1.C2C3.CO2.C45 |
Cc1ccc2c(CC(=O)NCCNC(=O)C3CC3)coc2c1C | 1624490 | [C][C][=C][C][=C][C][Branch2][Ring1][Ring1][C][C][=Branch1][C][=O][N][C][C][N][C][=Branch1][C][=O][C][C][C][Ring1][Ring1][=C][O][C][Ring1][P][=C][Ring2][Ring1][Branch1][C] | Cc1ccc2c9coc2c1C.C9C4=O.C6C7.C58=O.C18CC1.N46.N57 |
CCN(CCO)C(=O)NCc1cccnc1OC1CCCC1 | 613946 | [C][C][N][Branch1][Ring2][C][C][O][C][=Branch1][C][=O][N][C][C][=C][C][=C][N][=C][Ring1][=Branch1][O][C][C][C][C][C][Ring1][Branch1] | c19cccnc14.C15CCCC1.N267.C7CO.C23=O.CC6.N38.C89.O45 |
O=C(NCc1ccc(CO)c(F)c1)Nc1ccc(-n2cncn2)nc1 | 771744 | [O][=C][Branch2][Ring1][C][N][C][C][=C][C][=C][Branch1][Ring1][C][O][C][Branch1][C][F][=C][Ring1][=Branch2][N][C][=C][C][=C][Branch1][Branch2][N][C][=N][C][=N][Ring1][Branch1][N][=C][Ring1][O] | c17ccc8c(F)c1.c16ccc9nc1.n19cncn1.O=C34.N35.C57.C8O.N46 |
COCC(=O)NCc1cc(=O)oc2cc(C)c(Cl)c(C)c12 | 553393 | [C][O][C][C][=Branch1][C][=O][N][C][C][=C][C][=Branch1][C][=O][O][C][=C][C][Branch1][C][C][=C][Branch1][C][Cl][C][Branch1][C][C][=C][Ring1][=C][Ring1][=Branch2] | c16cc(=O)oc2cc(C)c(Cl)c(C)c12.C4C3=O.CO4.N35.C56 |
O=C(Nc1c(Cl)cc(Cl)cc1Cl)c1ccncc1 | 1586386 | [O][=C][Branch1][P][N][C][=C][Branch1][C][Cl][C][=C][Branch1][C][Cl][C][=C][Ring1][Branch2][Cl][C][=C][C][=N][C][=C][Ring1][=Branch1] | c13c(Cl)cc(Cl)cc1Cl.c14ccncc1.O=C24.N23 |
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