131832271
  CDK     0110221632

 13 14  0  0  0  0  0  0  0  0999 V2000
    2.3660    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0 
  1  6  1  0  0  0  0 
  2  8  1  0  0  0  0 
  3  8  2  0  0  0  0 
  4 13  1  0  0  0  0 
  5  6  1  0  0  0  0 
  5  7  1  0  0  0  0 
  6  8  1  0  0  0  0 
  7  9  2  0  0  0  0 
  7 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
 10 12  2  0  0  0  0 
 11 13  2  0  0  0  0 
 12 13  1  0  0  0  0 
M  END
> <ID>
CHEBI:189043

> <NAME>
3-(4-hydroxyphenyl)oxirane-2-carboxylic acid

> <STAR>
2

> <IUPAC_NAME>
3-(4-hydroxyphenyl)oxirane-2-carboxylic acid

> <FORMULA>
C9H8O4

> <MASS>
180.159

> <MONOISOTOPIC_MASS>
180.04226

> <CHARGE>
0

> <SMILES>
O1C(C1C(O)=O)C2=CC=C(O)C=C2

> <INCHI>
InChI=1S/C9H8O4/c10-6-3-1-5(2-4-6)7-8(13-7)9(11)12/h1-4,7-8,10H,(H,11,12)

> <INCHIKEY>
UCVOVUPTIUKZET-UHFFFAOYSA-N

$$$$