-OEChem-05031011043D

 11 11  0     0  0  0  0  0  0999 V2000
   -2.3439    1.5049   -0.0744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2769    4.2269    0.1392 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4904    4.2582    0.2510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3010    2.1184    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0171    1.3946    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    3.6061    0.1406 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0016   -0.0044    0.0352 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1893    2.1027   -0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2065   -0.6740    0.0246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3858    1.4183   -0.0259 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3959    0.0339   -0.0061 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  2  6  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
587789

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
10008629

> <PUBCHEM_SUBSTANCE_SYNONYM>
611-73-4
ACETIC ACID,OXO,PHENYL  (PHENYLGLYOXYLIC ACID)
InChI=1/C8H6O3/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5H,(H,10,11
benzeneacetic acid, alpha-oxo-
oxo(phenyl)acetic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
611-73-4

> <PUBCHEM_XREF_EXT_ID>
10008629

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.nmrshiftdb.org

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/10008629

> <PUBCHEM_CID_ASSOCIATIONS>
11915  1

> <PUBCHEM_CONFORMER_ID>
0008F80D00030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$