CDK     1030232202

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.5724    0.0000    0.0000 O   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
    2.1435    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.2375    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
    3.5724   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    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   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 O   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
    2.8579   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -3.7126    0.0000 O   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 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  2  0  0  0  0 
  5  9  1  0  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
  9 13  1  0  0  0  0 
 10 14  1  0  0  0  0 
 11 15  2  0  0  0  0 
 15 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:222858

> <NAME>
6-hydroxy-3-hydroxymethyl-8-methoxyisocoumarin

> <STAR>
2

> <IUPAC_NAME>
6-hydroxy-3-(hydroxymethyl)-8-methoxyisochromen-1-one

> <FORMULA>
C11H10O5

> <MASS>
222.196

> <MONOISOTOPIC_MASS>
222.05282

> <CHARGE>
0

> <SMILES>
O=C1OC(=CC=2C1=C(OC)C=C(O)C2)CO

> <INCHI>
InChI=1S/C11H10O5/c1-15-9-4-7(13)2-6-3-8(5-12)16-11(14)10(6)9/h2-4,12-13H,5H2,1H3

> <INCHIKEY>
HPQZNWCJJRXDQE-UHFFFAOYSA-N

$$$$