14 14  0  0  1  0  0  0  0  0999 V2000
   27.2092  -19.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2199  -18.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9737  -20.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.4187  -20.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.0160  -17.5649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5054  -17.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7493  -19.6626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.9623  -21.7871    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.3984  -21.8013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.5459  -19.8437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.7805  -18.2576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7036  -18.2725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5111  -16.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   23.5308  -20.3458    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0     0  0
  1  3  1  0     0  0
  1  4  1  0     0  0
  2  5  1  0     0  0
  2  6  1  0     0  0
  3  7  1  0     0  0
  3  8  1  1     0  0
  4  9  2  0     0  0
  4 10  1  0     0  0
  5 11  2  0     0  0
  6 12  1  0     0  0
  6 13  2  0     0  0
  7 14  1  1     0  0
  7 11  1  0     0  0
M  END
> <ID>
CHEBI:81665

> <NAME>
Phthalate 3,4-cis-dihydrodiol

> <STAR>
2

> <FORMULA>
C8H8O6

> <MASS>
200.14550

> <MONOISOTOPIC_MASS>
200.03209

> <CHARGE>
0

> <SMILES>
O[C@H]1C=CC(C(O)=O)=C([C@H]1O)C(O)=O

> <INCHI>
InChI=1S/C8H8O6/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,4,6,9-10H,(H,11,12)(H,13,14)/t4-,6-/m0/s1

> <INCHIKEY>
SBNAJYFFJXNDIG-NJGYIYPDSA-N

> <KEGG_COMPOUND_ACCESSION>
C18314

$$$$