6847
  -OEChem-02210611402D

 21 22  0     0  0  0  0  0  0999 V2000
    2.0000   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    0.0080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    0.2098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    2.6973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.6120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  2 15  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  2  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6847

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwcMAAAAAAAAAAAAAAAAAAAAAAYDAAAAAAAADBAAAAGgAAUAAIAACAAAwACDAAmAACAMDSIAKIAAIACAAAJAAAAYgIJgjICBAVgDIkAHGAmQgBwODIiIcCAICOABAAAAQAAAAAIAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalene-1-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
naphthalene-1-carboxylic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13)/f/h12H

> <PUBCHEM_CACTVS_XLOGP>
2.82

> <PUBCHEM_OPENEYE_MF>
C11H8O2

> <PUBCHEM_OPENEYE_MW>
172.18

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <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>
149851

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000086555

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Carboxynaphthalene
1-NAPHTHOIC ACID
1-Naphthalenecarboxylic acid
86-55-5
AI3-16902
EINECS 201-681-9
NSC 37569
Naphthalene-alpha-carboxylic acid
alpha-Naphthoic acid
alpha-Naphthylcarboxylic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
86-55-5

> <PUBCHEM_XREF_EXT_ID>
000086555

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000086555

> <PUBCHEM_CID_ASSOCIATIONS>
6847  1

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
2  3  8
2  5  8
3  6  8
4  7  8
4  8  8
5  9  8
6  10  8
7  9  8
8  11  8
9  10  8

$$$$