-OEChem-05171211432D

 12 12  0     0  0  0  0  0  0999 V2000
    2.4200   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -3.9900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4000   -2.2700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8900   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9200   -3.1300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4300   -3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200   -3.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9100   -1.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9000   -3.1300    0.0000 B   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 12  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
114916373

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20208061

> <PUBCHEM_SUBSTANCE_SYNONYM>
(3-acetylphenyl)boronic acid
InChI=1/C8H9BO3/c1-6(10)7-3-2-4-8(5-7)9(11)12/h2-5,11-12H,1H3
SJGGDZCTGBKBCK-UHFFFAOYSA-

> <PUBCHEM_XREF_EXT_ID>
20208061

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20208061

> <PUBCHEM_CID_ASSOCIATIONS>
2734310  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$