6844
  -OEChem-01271016332D

 22 23  0     0  0  0  0  0  0999 V2000
    5.1350   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.1377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.3970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.6723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.0170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.1952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.4706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -1.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  2  0  0  0  0
  8 15  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
227

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADASAmAAwDsAAAgCIAiDSCAACAAAkIAAIiAEECMgIJzaCFRKAcUAl4BEImYeIyPCOwAADAAAYAACAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-hydroxynaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1-hydroxy-2-naphthalenecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1-hydroxynaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-hydroxynaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-hydroxy-2-naphthoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H8O3/c12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h1-6,12H,(H,13,14)

> <PUBCHEM_NIST_INCHIKEY>
SJJCQDRGABAVBB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.6

> <PUBCHEM_EXACT_MASS>
188.047344

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8O3

> <PUBCHEM_MOLECULAR_WEIGHT>
188.17942

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC(=C2O)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
57.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
188.047344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
4

> <PUBCHEM_SUBSTANCE_ID>
6079

> <PUBCHEM_SUBSTANCE_VERSION>
4

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C03203

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 86-48-6
ChEBI: 36108
3DMET: B00558
Is a reactant or product of enzyme EC 1.2.1.-
Is a reactant or product of enzyme EC 1.13.11.38
Is a reactant or product of enzyme EC 1.14.13.1

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Hydroxy-2-naphthoate
1-Hydroxy-2-naphthoic acid
1-Naphthol-2-carboxylic acid
86-48-6
C03203

> <PUBCHEM_GENERIC_REGISTRY_NAME>
86-48-6

> <PUBCHEM_XREF_EXT_ID>
C03203

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C03203

> <PUBCHEM_CID_ASSOCIATIONS>
6844  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  13  8
4  5  8
4  6  8
4  9  8
5  11  8
5  8  8
6  7  8
7  10  8
8  10  8
9  12  8

$$$$