10953466
  CDK     0602212310

  8  7  0  0  0  0  0  0  0  0999 V2000
    2.3645   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0 
  2  8  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  8  1  0  0  0  0 
  6  7  1  0  0  0  0 
M  END
> <ID>
CHEBI:173392

> <NAME>
5-Oxohexanal

> <STAR>
2

> <IUPAC_NAME>
5-oxohexanal

> <FORMULA>
C6H10O2

> <MASS>
114.144

> <MONOISOTOPIC_MASS>
114.06808

> <CHARGE>
0

> <SMILES>
O=C(CCCC=O)C

> <INCHI>
InChI=1S/C6H10O2/c1-6(8)4-2-3-5-7/h5H,2-4H2,1H3

> <INCHIKEY>
UCAQDIQSNVAWBD-UHFFFAOYSA-N

$$$$