101970115
  CDK     0602212312

 30 30  0  0  0  0  0  0  0  0999 V2000
    2.3644   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.7438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6513    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9369    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7947    5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5092    7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2236    7.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -4.7438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -5.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -5.9813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -6.3937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -7.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -7.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  2  0  0  0  0 
  2 24  2  0  0  0  0 
  3  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  1  0  0  0  0 
 13 15  1  0  0  0  0 
 14 16  1  0  0  0  0 
 15 17  1  0  0  0  0 
 16 18  1  0  0  0  0 
 17 19  1  0  0  0  0 
 18 20  1  0  0  0  0 
 19 21  1  0  0  0  0 
 20 22  1  0  0  0  0 
 21 23  1  0  0  0  0 
 23 24  1  0  0  0  0 
 24 25  1  0  0  0  0 
 25 26  2  0  0  0  0 
 25 27  1  0  0  0  0 
 26 28  1  0  0  0  0 
 27 29  2  0  0  0  0 
 28 30  2  0  0  0  0 
 29 30  1  0  0  0  0 
M  END
> <ID>
CHEBI:175329

> <NAME>
1-Phenyl-1,3-docosanedione

> <STAR>
2

> <IUPAC_NAME>
1-phenyldocosane-1,3-dione

> <FORMULA>
C28H46O2

> <MASS>
414.674

> <MONOISOTOPIC_MASS>
414.34978

> <CHARGE>
0

> <SMILES>
O=C(CCCCCCCCCCCCCCCCCCC)CC(=O)C1=CC=CC=C1

> <INCHI>
InChI=1S/C28H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-27(29)25-28(30)26-22-19-18-20-23-26/h18-20,22-23H,2-17,21,24-25H2,1H3

> <INCHIKEY>
XXJYXMGEJZQJKL-UHFFFAOYSA-N

$$$$