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>
24771068

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
MMDB

> <PUBCHEM_MMDB_MOLECULE_NAME>
CAQ

> <PUBCHEM_EXT_DATASOURCE_REGID>
46692.25

> <PUBCHEM_SUBSTANCE_COMMENT>
PDB Accession Code 2PUM
Crystal Structure Of Bovine Lactoperoxidase Complex With Catechol And Iodide At 2.7 A Resolution
Oxidoreductase
Crystal Structure Of Bovine Lactoperoxidase Complex With Catechol And Iodide At 2.7 A Resolution Heme, Anion Binding Mol_id: 1; Molecule: Lactoperoxidase; Chain: A; Fragment: Lactoperoxidase; Synonym: Lpo; Ec: 1.11.1.7

> <PUBCHEM_SUBSTANCE_SYNONYM>
CAQ

> <PUBCHEM_XREF_EXT_ID>
46692.25

> <PUBCHEM_NCBI_MMDB_ID>
46692

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/MMDB/mmdb.shtml

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/Structure/mmdb/mmdbsrv.cgi?uid=46692

> <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

$$$$