785
  -OEChem-04260609332D

 14 14  0     0  0  0  0  0  0999 V2000
    2.8660   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
785

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGCIgIJiKCERKAcAAkwBEImAfAwKAAAQAAAAAAAAACAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,4-diol

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,4-diol

> <PUBCHEM_IUPAC_NAME>
benzene-1,4-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,4-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
hydroquinone

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

> <PUBCHEM_CACTVS_XLOGP>
1.214

> <PUBCHEM_CACTVS_EXACT_MASS>
110.037

> <PUBCHEM_OPENEYE_MF>
C6H6O2

> <PUBCHEM_OPENEYE_MW>
110.111

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1O)O

> <PUBCHEM_CACTVS_TPSA>
40.46

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
110.037

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_SUBSTANCE_ID>
3812

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00530

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.99.18
Is a reactant or product of enzyme EC 1.6.5.6
Is a reactant or product of enzyme EC 1.13.11.-
Is a reactant or product of enzyme EC 1.14.13.7
Is a reactant or product of enzyme EC 1.14.13.64
Is a reactant or product of enzyme EC 1.14.18.1
Is a reactant or product of enzyme EC 1.97.1.-
Is a reactant or product of enzyme EC 2.4.1.218
Is a reactant or product of enzyme EC 3.1.1.2
Is a reactant or product of enzyme EC 3.2.1.86
Is a reactant or product of enzyme EC 4.1.1.62

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,4-Benzenediol
1,4-Dihydroxybenzene
123-31-9
4-Hydroxyphenol
Benzene-1,4-diol
C00530
Hydroquinone
Quinol
p-Benzenediol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
123-31-9

> <PUBCHEM_XREF_EXT_ID>
C00530

> <PUBCHEM_GENBANK_PROTEIN_ID>
1942777
3318897
3318898
3318899
3318900
28373978
28373979
33358135
33358136
37927550
37927551
37927552
37927553
48425851
49258906
50513951
50513952
50513953
50513954
50513955
50513956

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.genome.jp/kegg/kegg2.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00530

> <PUBCHEM_CID_ASSOCIATIONS>
785  1

> <PUBCHEM_BONDANNOTATIONS>
3  5  8
3  7  8
4  6  8
4  8  8
5  6  8
7  8  8

$$$$