CDK     1030232202

 16 17  0  0  0  0  0  0  0  0999 V2000
    0.0000   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.4751    0.0000 O   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
    1.4290   -2.8876    0.0000 C   0  0  1  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
    2.1435   -1.6500    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
    1.4290   -3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.0000    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   -1.2375    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
    2.1435    0.8250    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
    3.5724   -1.6500    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 
  5  3  1  0  0  0  0 
  4  6  2  0  0  0  0 
  4  7  1  0  0  0  0 
  5  8  1  0  0  0  0 
  5  9  1  1  0  0  0 
  6 10  1  0  0  0  0 
  6 11  1  0  0  0  0 
  7 12  2  0  0  0  0 
 10 13  1  0  0  0  0 
 11 14  1  0  0  0  0 
 11 15  2  0  0  0  0 
 12 16  1  0  0  0  0 
  7  8  1  0  0  0  0 
 12 15  1  0  0  0  0 
M  END
> <ID>
CHEBI:217011

> <NAME>
Graphostrin G

> <STAR>
2

> <IUPAC_NAME>
(3R)-7-hydroxy-8-methoxy-3,5-dimethyl-3,4-dihydroisochromen-1-one

> <FORMULA>
C12H14O4

> <MASS>
222.240

> <MONOISOTOPIC_MASS>
222.08921

> <CHARGE>
0

> <SMILES>
O=C1O[C@@H](CC=2C1=C(OC)C(O)=CC2C)C

> <INCHI>
InChI=1S/C12H14O4/c1-6-4-9(13)11(15-3)10-8(6)5-7(2)16-12(10)14/h4,7,13H,5H2,1-3H3/t7-/m1/s1

> <INCHIKEY>
ZYKPMWDBGAQKIC-SSDOTTSWSA-N

$$$$