70136976
  -OEChem-04202409372D

 66 68  0     0  0  0  0  0  0999 V2000
    8.4368    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.9726    4.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725    9.0641    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    7.3321    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995    7.3089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5995   10.8194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   10.7962    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3725   11.6622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725   12.5282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    5.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8725    9.0641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    8.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6106    9.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766    8.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4766   10.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    8.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3426    9.5641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    8.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2888    9.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    9.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    9.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3725    8.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    9.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3725    8.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725    9.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3725   13.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8725   12.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3725   13.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8725   12.5282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8725   10.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8725   14.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3725   11.6622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5707    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8387    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7047    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.6718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985    7.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3985   10.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    9.4565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781    7.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    7.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   10.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0781   10.5391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0625   10.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6825    7.6612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4801   14.0048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7899   13.6063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648   11.9176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4551   12.3162    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2648   12.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9551   13.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9801   13.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2898   12.7403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7648   10.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551   10.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4094   13.9503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1825   14.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3355   14.5703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1077    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3017    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2416    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  0  0  0  0
  3 26  1  0  0  0  0
  4 23  1  0  0  0  0
  5 19  2  0  0  0  0
  6 20  2  0  0  0  0
  7 24  1  0  0  0  0
  7 31  1  0  0  0  0
  8 30  1  0  0  0  0
  8 33  1  0  0  0  0
  9 33  2  0  0  0  0
 10 34  1  0  0  0  0
 10 66  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 40  3  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 18  1  0  0  0  0
 16 47  1  0  0  0  0
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 18 20  1  0  0  0  0
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 23 25  2  0  0  0  0
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 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
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 27 52  1  0  0  0  0
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 29 32  1  0  0  0  0
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 30 57  1  0  0  0  0
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 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 32 61  1  0  0  0  0
 32 62  1  0  0  0  0
 32 63  1  0  0  0  0
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 34 37  1  0  0  0  0
 35 38  2  0  0  0  0
 35 39  1  0  0  0  0
 35 40  1  0  0  0  0
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 39 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70136976

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
830

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAEAwAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAFgBQAAAHwIgCAAADA6jmCoyzoMABgCYBiXSWAKiCAAhJ0AAiAFGb8gNpjPHs5+GeCjmxDnK+Q+Y2IOOIABAAgAACABAAIAEAAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3,5-diiodo-benzonitrile;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-phenoxy]acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetic acid pentyl ester;4-hydroxy-3,5-diiodobenzonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3,5-diiodobenzonitrile;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3,5-diiodobenzonitrile;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile;pentyl 2-[5-[1,3-bis(oxidanylidene)-4,5,6,7-tetrahydroisoindol-2-yl]-2-chloranyl-4-fluoranyl-phenoxy]ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-chloro-5-(1,3-diketo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluoro-phenoxy]acetic acid amyl ester;4-hydroxy-3,5-diiodo-benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23ClFNO5.C7H3I2NO/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;8-5-1-4(3-10)2-6(9)7(5)11/h10-11H,2-9,12H2,1H3;1-2,11H

> <PUBCHEM_IUPAC_INCHIKEY>
MRJVUZMEJNJTRZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
793.95529

> <PUBCHEM_MOLECULAR_FORMULA>
C28H26ClFI2N2O6

> <PUBCHEM_MOLECULAR_WEIGHT>
794.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCOC(=O)COC1=C(C=C(C(=C1)N2C(=O)C3=C(C2=O)CCCC3)F)Cl.C1=C(C=C(C(=C1I)O)I)C#N

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
793.95529

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
34  36  8
34  37  8
35  38  8
35  39  8
36  38  8
37  39  8

$$$$