3505109
  -OEChem-04250617282D

 16 16  0     0  0  0  0  0  0999 V2000
    4.2690    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.1550    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.1550    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719    0.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
3505109

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBiOAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAECAAACAyBkAAwxoAQQgCBACRCQwCCAAAgIgAoiAAG7IoJJiKCkZOAcAFmwBkJ2Aew0KEAAEAAAgAAQAAAgAAEAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-nitrobenzene-1,2-diol

> <PUBCHEM_IUPAC_CAS_NAME>
4-nitrobenzene-1,2-diol

> <PUBCHEM_IUPAC_NAME>
4-nitrobenzene-1,2-diol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-nitrobenzene-1,2-diol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-nitrobenzene-1,2-diol

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H5NO4/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,8-9H

> <PUBCHEM_CACTVS_XLOGP>
1.087

> <PUBCHEM_CACTVS_EXACT_MASS>
155.022

> <PUBCHEM_OPENEYE_MF>
C6H5NO4

> <PUBCHEM_OPENEYE_MW>
155.108

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C=C1[N+](=O)[O-])O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C=C1[N+](=O)[O-])O)O

> <PUBCHEM_CACTVS_TPSA>
83.6

> <PUBCHEM_OPENEYE_MONOISOTOPICWT>
155.022

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
13

> <PUBCHEM_SUBSTANCE_ID>
5299

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C02235

> <PUBCHEM_SUBSTANCE_COMMENT>
Is a reactant or product of enzyme EC 1.14.13.29
Is a reactant or product of enzyme EC 1.14.-.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
3316-09-4
4-Nitrocatechol
C02235

> <PUBCHEM_GENERIC_REGISTRY_NAME>
3316-09-4

> <PUBCHEM_XREF_EXT_ID>
C02235

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C02235

> <PUBCHEM_CID_ASSOCIATIONS>
3505109  1

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
6  7  8
6  9  8
7  10  8
8  11  8
8  9  8

$$$$