289
  -OEChem-01250809572D

 14 14  0     0  0  0  0  0  0999 V2000
    4.2690    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 13  1  0  0  0  0
  2  4  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
62.9

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAACASAkAAwBoAAAgCAACBCAAACAAAgIAAIiAAGiIgJJiKCERKAcAEkwBEJmAeAQAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
benzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
benzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
benzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
benzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyrocatechol

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

> <PUBCHEM_CACTVS_XLOGP>
1.6

> <PUBCHEM_EXACT_MASS>
110.036779

> <PUBCHEM_MOLECULAR_FORMULA>
C6H6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
110.11064

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

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

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.036779

> <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>
6

> <PUBCHEM_SUBSTANCE_ID>
3390

> <PUBCHEM_SUBSTANCE_VERSION>
3

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C00090

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.1.3.14
Is a reactant or product of enzyme EC 1.3.1.19
Is a reactant or product of enzyme EC 1.3.1.20
Is a reactant or product of enzyme EC 1.3.1.25
Is a reactant or product of enzyme EC 1.10.3.1
Is a reactant or product of enzyme EC 1.13.11.1
Is a reactant or product of enzyme EC 1.13.11.2
Is a reactant or product of enzyme EC 1.14.12.1
Is a reactant or product of enzyme EC 1.14.12.10
Is a reactant or product of enzyme EC 1.14.12.13
Is a reactant or product of enzyme EC 1.14.13.1
Is a reactant or product of enzyme EC 1.14.13.7
Is a reactant or product of enzyme EC 1.14.13.31
Is a reactant or product of enzyme EC 2.1.1.6
Is a reactant or product of enzyme EC 3.7.1.8
Is a reactant or product of enzyme EC 4.1.1.46
Is a reactant or product of enzyme EC 4.1.1.63

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2-Benzenediol
1,2-Dihydroxybenzene
120-80-9
Brenzcatechin
C00090
Catechol
Pyrocatechol
o-Benzenediol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
120-80-9

> <PUBCHEM_XREF_EXT_ID>
C00090

> <PUBCHEM_GENBANK_PROTEIN_ID>
1633081
1942777
3318897
3318898
3318899
3318900
5107610
5107611
5107612
5107613
6137375
6137614
6137615
6137616
6137617
6137618
6137621
6137622
8569447
8569448
8569449
8569450
8569451
8569452
8569453
8569454
23200180
33357095
34811344
37927550
37927551
37927552
37927553
47168966
47168967
47168970
47168971
49258915
49258916
56553693
56553694
56553695
56553696
56554516
78101511
110591018
110591019
114793523
114793524
114793525
114793526
114793527
114793528
114793529
114793530

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C00090

> <PUBCHEM_CID_ASSOCIATIONS>
289  1

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

$$$$