6195
  -OEChem-12090814562D

 20 21  0     0  0  0  0  0  0999 V2000
    2.0000   -1.7673    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -0.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.1002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.5656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  4 12  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  2  0  0  0  0
  6 14  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 18  1  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>
6195

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
164

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAAAAAADACgmAIwAMAAAACIAihSgAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
naphthalene-1-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
1-naphthalenecarboxaldehyde

> <PUBCHEM_IUPAC_NAME>
naphthalene-1-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalene-1-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
naphthalene-1-carbaldehyde

> <PUBCHEM_NIST_INCHI>
InChI=1/C11H8O/c12-8-10-6-3-5-9-4-1-2-7-11(9)10/h1-8H

> <PUBCHEM_CACTVS_XLOGP>
3

> <PUBCHEM_EXACT_MASS>
156.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
156.18062

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

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

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.057515

> <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>
854326

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C14090

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 66-77-3
Is a reactant or product of enzyme EC 1.1.1.1
Is a reactant or product of enzyme EC 1.2.1.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Formylnaphthalene
1-Naphthaldehyde
66-77-3
C14090

> <PUBCHEM_GENERIC_REGISTRY_NAME>
66-77-3

> <PUBCHEM_XREF_EXT_ID>
C14090

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C14090

> <PUBCHEM_CID_ASSOCIATIONS>
6195  1

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

$$$$