68361950
  CDK     0409211652

 18 18  0  0  0  0  0  0  0  0999 V2000
    1.7606    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185    1.4991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.2615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -0.9760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -2.2135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0 
  2  9  2  0  0  0  0 
  3 10  2  0  0  0  0 
  4 15  2  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  0  0  0  0 
  5 11  1  0  0  0  0 
  5 12  1  0  0  0  0 
  6  8  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 13  1  0  0  0  0 
  6 14  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  7 15  1  0  0  0  0 
 15 16  1  0  0  0  0 
 16 17  1  0  0  0  0 
 17 18  1  0  0  0  0 
M  END
> <ID>
CHEBI:169246

> <NAME>
2,2,4,4-Tetramethyl-6-(1-oxobutyl)-1,3,5-cyclohexanetrione

> <STAR>
2

> <IUPAC_NAME>
6-butanoyl-2,2,4,4-tetramethylcyclohexane-1,3,5-trione

> <FORMULA>
C14H20O4

> <MASS>
252.310

> <MONOISOTOPIC_MASS>
252.13616

> <CHARGE>
0

> <SMILES>
O=C1C(C(=O)C(C(=O)C1(C)C)C(=O)CCC)(C)C

> <INCHI>
InChI=1S/C14H20O4/c1-6-7-8(15)9-10(16)13(2,3)12(18)14(4,5)11(9)17/h9H,6-7H2,1-5H3

> <INCHIKEY>
OGXHJIPDGPTYKY-UHFFFAOYSA-N

$$$$