20908
  -OEChem-01271016342D

 22 23  0     0  0  0  0  0  0999 V2000
    2.0000   -1.4573    0.0000 O   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
    3.7321    1.5427    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
    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
    2.8660   -0.9573    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
    2.0000    1.5427    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
    5.5321    1.5635    0.0000 C   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
    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
    3.0781   -1.5399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -0.8497    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
    1.4631    1.8527    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
    6.0678    1.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  2  0  0  0  0
  3  8  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
20908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
144

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAACAAADACgmAIwAMAAAgCAAiBCAAACAAAgAAAIiAAACIgINiKAERCAcAAkwAEImAeAwOAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-naphthylmethanol

> <PUBCHEM_IUPAC_CAS_NAME>
1-naphthalenylmethanol

> <PUBCHEM_IUPAC_NAME>
naphthalen-1-ylmethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalen-1-ylmethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-naphthylmethanol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C11H10O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,12H,8H2

> <PUBCHEM_NIST_INCHIKEY>
PBLNHHSDYFYZNC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.4

> <PUBCHEM_EXACT_MASS>
158.073165

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
158.1965

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.073165

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
854325

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C14089

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 4780-79-4
Is a reactant or product of enzyme EC 1.1.1.1
Is a reactant or product of enzyme EC 1.14.13.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Hydroxymethylnaphthalene
1-Naphthalenemethanol
4780-79-4
C14089

> <PUBCHEM_GENERIC_REGISTRY_NAME>
4780-79-4

> <PUBCHEM_XREF_EXT_ID>
C14089

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C14089

> <PUBCHEM_CID_ASSOCIATIONS>
20908  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  12  8
2  3  8
2  4  8
2  6  8
3  5  8
4  7  8
4  9  8
5  10  8
6  11  8
7  10  8
9  12  8

$$$$