CDK     1030232201

 12 12  0  0  0  0  0  0  0  0999 V2000
    4.2870    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2870    2.0625    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
    3.5724    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435    0.8250    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
    2.1435    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290   -1.2375    0.0000 O   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
    0.0000   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0 
  1  3  1  0  0  0  0 
  2  4  2  0  0  0  0 
  2  5  1  0  0  0  0 
  4  6  1  0  0  0  0 
  5  7  2  0  0  0  0 
  6  8  2  0  0  0  0 
  9  8  1  0  0  0  0 
  9 10  1  1  0  0  0 
  9 11  1  0  0  0  0 
 11 12  1  0  0  0  0 
  7  8  1  0  0  0  0 
M  END
> <ID>
CHEBI:214558

> <NAME>
Gloeosporioidiol

> <STAR>
2

> <IUPAC_NAME>
(1R)-1-(4-methoxyphenyl)ethane-1,2-diol

> <FORMULA>
C9H12O3

> <MASS>
168.192

> <MONOISOTOPIC_MASS>
168.07864

> <CHARGE>
0

> <SMILES>
O(C1=CC=C([C@@H](O)CO)C=C1)C

> <INCHI>
InChI=1S/C9H12O3/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5,9-11H,6H2,1H3/t9-/m0/s1

> <INCHIKEY>
CRTWVYYKVHLMDK-VIFPVBQESA-N

$$$$