671
  -OEChem-01271016332D

 23 24  0     0  0  0  0  0  0999 V2000
    5.1350   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3 15  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
671

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
253

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADASAmAAwDsAAAgCIAiDSCAACAAAkIAAIiAEGCMgIJzaCFRKAcUAl4BEImYfKyPCOwQADAAAYAACCAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,4-dihydroxynaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
1,4-dihydroxy-2-naphthalenecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
1,4-dihydroxynaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,4-dihydroxynaphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,4-dihydroxy-2-naphthoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H8O4/c12-9-5-8(11(14)15)10(13)7-4-2-1-3-6(7)9/h1-5,12-13H,(H,14,15)

> <PUBCHEM_NIST_INCHIKEY>
VOJUXHHACRXLTD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
204.042259

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8O4

> <PUBCHEM_MOLECULAR_WEIGHT>
204.17882

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

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

> <PUBCHEM_CACTVS_TPSA>
77.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.042259

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
16

> <PUBCHEM_SUBSTANCE_ID>
8143894

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChEBI

> <PUBCHEM_EXT_DATASOURCE_REGID>
CHEBI:18094

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,4-Dihydroxy-2-naphthalenecarboxylic acid
1,4-dihydroxynaphthalene-2-carboxylic acid
CHEBI:18094

> <PUBCHEM_XREF_EXT_ID>
CHEBI:18094

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.ebi.ac.uk/chebi/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:18094

> <PUBCHEM_CID_ASSOCIATIONS>
671  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
12  14  8
13  14  8
5  11  8
5  6  8
5  7  8
6  12  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$