-OEChem-10201113243D

  9  9  0     0  0  0  0  0  0999 V2000
    3.5930   -0.6330   -0.0351 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -2.0420   -0.0202 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1528    3.4493    0.0096 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4059    0.0302   -0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104   -0.6814   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738    2.0897    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3854    1.4155   -0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0021   -0.0041    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0167    1.3781    0.0096 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
594898

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
NMRShiftDB

> <PUBCHEM_EXT_DATASOURCE_REGID>
20025926

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2,4-benzenetriol
533-73-3
InChI=1/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9
benzene-1,2,4-triol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
533-73-3

> <PUBCHEM_XREF_EXT_ID>
20025926

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.nmrshiftdb.org/portal/js_pane/P-Results/nmrshiftdbaction/showDetailsFromHome/molNumber/20025926

> <PUBCHEM_CID_ASSOCIATIONS>
10787  1

> <PUBCHEM_CONFORMER_ID>
000913D200030001

> <PUBCHEM_COORDINATE_TYPE>
2
3
4

$$$$