369251
  -OEChem-04192419572D

 52 55  0     1  0  0  0  0  0999 V2000
    2.9854    2.1902    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    0.4954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3246   -1.5313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2171   -0.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -0.3745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9932    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.6318    1.6521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6353   -0.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -1.1188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    3.3470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    3.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -0.9126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9710   -2.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9280   -1.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388   -2.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6173   -2.6074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9065   -1.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5743   -2.1950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -0.8970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815    0.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8605    3.8084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4462   -3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0314   -3.0689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1129   -2.6091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9884   -2.6565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0358   -1.7810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
  2 15  1  0  0  0  0
  3 13  2  0  0  0  0
  4 14  2  0  0  0  0
  5 15  2  0  0  0  0
  6 21  2  0  0  0  0
  7 33  2  0  0  0  0
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 14 21  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
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 17 38  1  0  0  0  0
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 19 39  1  0  0  0  0
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 22 25  2  0  0  0  0
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 29 31  1  0  0  0  0
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 31 32  2  0  0  0  0
 31 48  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
369251

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
843

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OQAAAAAAAAAAAAAAAAAAASAAAAAwYMAAAAAAAEgBUAAAHwAQAAAADRyhmAoyyILABACIAqXSWACCAAAlAgAIiAGAbMgIJjbItbmGMQhk9AHI6Ye/yPCOgAAAQAAQAAAAAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-acetylphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-(3-oxo-1H-isobenzofuran-1-yl)butanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-acetylphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-(3-oxo-1H-isobenzofuran-1-yl)butanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-acetylphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-(3-oxo-1<I>H</I>-2-benzofuran-1-yl)butanamide

> <PUBCHEM_IUPAC_NAME>
N-(3-acetylphenyl)-4-(2-fluorophenyl)-2,4-dioxo-3-(3-oxo-1H-2-benzofuran-1-yl)butanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-ethanoylphenyl)-4-(2-fluorophenyl)-2,4-bis(oxidanylidene)-3-(3-oxidanylidene-1H-2-benzofuran-1-yl)butanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-acetylphenyl)-4-(2-fluorophenyl)-2,4-diketo-3-phthalidyl-butyramide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H18FNO6/c1-14(29)15-7-6-8-16(13-15)28-25(32)23(31)21(22(30)19-11-4-5-12-20(19)27)24-17-9-2-3-10-18(17)26(33)34-24/h2-13,21,24H,1H3,(H,28,32)

> <PUBCHEM_IUPAC_INCHIKEY>
TWACPZUQKAKMOC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
459.11181546

> <PUBCHEM_MOLECULAR_FORMULA>
C26H18FNO6

> <PUBCHEM_MOLECULAR_WEIGHT>
459.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)C(=O)C(C2C3=CC=CC=C3C(=O)O2)C(=O)C4=CC=CC=C4F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC(=CC=C1)NC(=O)C(=O)C(C2C3=CC=CC=C3C(=O)O2)C(=O)C4=CC=CC=C4F

> <PUBCHEM_CACTVS_TPSA>
107

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
459.11181546

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  3
11  12  8
11  16  8
12  17  8
16  19  8
17  20  8
18  22  8
18  23  8
19  20  8
9  2  3
22  25  8
23  26  8
24  28  8
24  29  8
25  27  8
26  27  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$