CDK     1030232202

 15 15  0  0  0  0  0  0  0  0999 V2000
    2.1435    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0014   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7159   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0 
  2  3  1  0  0  0  0 
  2  4  1  0  0  0  0 
  3  5  1  0  0  0  0 
  3  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  1  0  0  0  0 
  7 10  1  0  0  0  0 
  8 11  2  0  0  0  0 
  8 12  1  0  0  0  0 
 11 13  1  0  0  0  0 
 12 14  2  0  0  0  0 
 13 15  2  0  0  0  0 
 14 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:222470

> <NAME>
2'-oxosattabacin

> <STAR>
2

> <IUPAC_NAME>
(Z)-2-hydroxy-5-methyl-1-phenylhex-1-en-3-one

> <FORMULA>
C13H16O2

> <MASS>
204.269

> <MONOISOTOPIC_MASS>
204.11503

> <CHARGE>
0

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

> <INCHI>
InChI=1S/C13H16O2/c1-10(2)8-12(14)13(15)9-11-6-4-3-5-7-11/h3-7,9-10,15H,8H2,1-2H3/b13-9-

> <INCHIKEY>
RPSUFEMNNHGYMO-LCYFTJDESA-N

$$$$