6201
  -OEChem-01121013412D

 20 21  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3580    1.3273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   -1.3620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    1.9473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999   -0.5402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7999    1.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3273    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  7  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  2  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  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 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>
6201

> <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>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGgAAAAAADACgmAIwAMAAAACIAihSgAACAAAkAAAIiAEAAMgIIDKAFRCAIQAggAAIiYcIiMCOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
naphthalene-2-carbaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
2-naphthalenecarboxaldehyde

> <PUBCHEM_IUPAC_NAME>
naphthalene-2-carbaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
naphthalene-2-carbaldehyde

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
naphthalene-2-carbaldehyde

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

> <PUBCHEM_NIST_INCHIKEY>
PJKVFARRVXDXAD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3

> <PUBCHEM_EXACT_MASS>
156.057515

> <PUBCHEM_MOLECULAR_FORMULA>
C11H8O

> <PUBCHEM_MOLECULAR_WEIGHT>
156.18062

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C(C=CC2=C1)C=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>
854335

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C14099

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 66-99-9
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>
2-Naphthaldehyde
2-Naphthalenecarboxaldehyde
66-99-9
C14099

> <PUBCHEM_GENERIC_REGISTRY_NAME>
66-99-9

> <PUBCHEM_XREF_EXT_ID>
C14099

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C14099

> <PUBCHEM_CID_ASSOCIATIONS>
6201  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

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

$$$$