10329831
  CDK     0409211651

 13 14  0  0  0  0  0  0  0  0999 V2000
    4.5637   -0.0143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9925    0.8107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -1.2517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492    1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    0.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    1.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974   -0.4554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8492   -0.4267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2781    1.2231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.8278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499   -0.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0 
  1 10  1  0  0  0  0 
  2 11  1  0  0  0  0 
  3 10  2  0  0  0  0 
  4  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  4  8  2  0  0  0  0 
  5  9  2  0  0  0  0 
  5 10  1  0  0  0  0 
  6  7  2  0  0  0  0 
  7 11  1  0  0  0  0 
  8 12  1  0  0  0  0 
  9 13  1  0  0  0  0 
 12 13  2  0  0  0  0 
M  END
> <ID>
CHEBI:168148

> <NAME>
3-(hydroxymethyl)-1H-isochromen-1-one

> <STAR>
2

> <IUPAC_NAME>
3-(hydroxymethyl)isochromen-1-one

> <FORMULA>
C10H8O3

> <MASS>
176.171

> <MONOISOTOPIC_MASS>
176.04734

> <CHARGE>
0

> <SMILES>
O1C(=CC=2C(=CC=CC2)C1=O)CO

> <INCHI>
InChI=1S/C10H8O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-5,11H,6H2

> <INCHIKEY>
DZISGMCWORFTOS-UHFFFAOYSA-N

$$$$