7002
  -OEChem-12090814562D

 21 22  0     0  0  0  0  0  0999 V2000
    3.7321   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6260    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0678    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  2  0  0  0  0
  3  6  2  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  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 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7002

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
128

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAAAAAAADACAGAAyAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-methylnaphthalene

> <PUBCHEM_IUPAC_CAS_NAME>
1-methylnaphthalene

> <PUBCHEM_IUPAC_NAME>
1-methylnaphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-methylnaphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-methylnaphthalene

> <PUBCHEM_NIST_INCHI>
InChI=1/C11H10/c1-9-5-4-7-10-6-2-3-8-11(9)10/h2-8H,1H3

> <PUBCHEM_CACTVS_XLOGP>
3.7

> <PUBCHEM_EXACT_MASS>
142.07825

> <PUBCHEM_MOLECULAR_FORMULA>
C11H10

> <PUBCHEM_MOLECULAR_WEIGHT>
142.1971

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CC2=CC=CC=C12

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CC2=CC=CC=C12

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
142.07825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
854318

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
KEGG

> <PUBCHEM_EXT_DATASOURCE_REGID>
C14082

> <PUBCHEM_SUBSTANCE_COMMENT>
CAS: 90-12-0
Is a reactant or product of enzyme EC 1.14.12.12
Is a reactant or product of enzyme EC 1.14.13.-

> <PUBCHEM_SUBSTANCE_SYNONYM>
1-Methylnaphthalene
90-12-0
C14082
alpha-Methylnaphthalene

> <PUBCHEM_GENERIC_REGISTRY_NAME>
90-12-0

> <PUBCHEM_XREF_EXT_ID>
C14082

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.genome.jp/dbget-bin/www_bget?cpd+C14082

> <PUBCHEM_CID_ASSOCIATIONS>
7002  1

> <PUBCHEM_BONDANNOTATIONS>
1  2  8
1  3  8
1  4  8
10  11  8
2  5  8
2  7  8
3  6  8
4  10  8
5  8  8
6  8  8
7  11  8

$$$$