7123
  -OEChem-01271016342D

 21 22  0     0  0  0  0  0  0999 V2000
    2.5369   -0.0173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8950    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8011   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8011    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8878    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3368    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  2  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7123

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
200

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADACAmAAwCMAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
naphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-naphthalenecarboxylic acid

> <PUBCHEM_IUPAC_NAME>
naphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalene-2-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-naphthoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H8O2/c12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h1-7H,(H,12,13)

> <PUBCHEM_NIST_INCHIKEY>
UOBYKYZJUGYBDK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.3

> <PUBCHEM_EXACT_MASS>
172.05243

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8O2

> <PUBCHEM_MOLECULAR_WEIGHT>
172.18002

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=C(C=CC2=C1)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C(C=CC2=C1)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
172.05243

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
1

> <PUBCHEM_SUBSTANCE_ID>
10538184

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
NIST Chemistry WebBook

> <PUBCHEM_EXT_DATASOURCE_REGID>
4281060752

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-Naphthalenecarboxylic acid
2-Naphthoic acid

> <PUBCHEM_XREF_EXT_ID>
4281060752

> <PUBCHEM_EXT_DATASOURCE_URL>
http://webbook.nist.gov/chemistry/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://webbook.nist.gov/cgi/cbook.cgi?InChI=InChI%3D1/C11H8O2/c12-11%2813%2910-6-5-8-3-1-2-4-9%288%297-10/h1-7H%2C%28H%2C12%2C13%29%0A

> <PUBCHEM_CID_ASSOCIATIONS>
7123  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
3  4  8
3  5  8
3  8  8
4  7  8
4  9  8
5  6  8
6  10  8
7  10  8
8  11  8
9  12  8

$$$$