7055
  -OEChem-12090814582D

 21 22  0     0  0  0  0  0  0999 V2000
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920   -1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4920    1.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   -1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849    1.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338   -0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9338    0.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  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
  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>
7055

> <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>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADBUAAAGAAAAAAADACAGAAyAMAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgMAOwAACAAAQAACAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylnaphthalene

> <PUBCHEM_IUPAC_CAS_NAME>
2-methylnaphthalene

> <PUBCHEM_IUPAC_NAME>
2-methylnaphthalene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylnaphthalene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylnaphthalene

> <PUBCHEM_NIST_INCHI>
InChI=1/C11H10/c1-9-6-7-10-4-2-3-5-11(10)8-9/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=CC2=CC=CC=C2C=C1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=CC=CC=C2C=C1

> <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>
53788077

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
Comparative Toxicogenomics Database

> <PUBCHEM_EXT_DATASOURCE_REGID>
C027384

> <PUBCHEM_SUBSTANCE_COMMENT>
The Comparative Toxicogenomics Database (CTD) promotes understanding about the effects of environmental chemicals
on human health by curating chemical-gene/protein interactions and chemical- and gene-disease relationships from
the literature.  Click on these links to find specific, curated data for this chemical at CTD:
<a href="http://ctd.mdibl.org/detail.go?view=gene&type=chem&acc=C027384">Genes and Proteins</a>
<a href="http://ctd.mdibl.org/detail.go?view=ixn&type=chem&acc=C027384">Chemical-Gene Interactions</a>
<a href="http://ctd.mdibl.org/detail.go?view=pathway&type=chem&acc=C027384">Pathways</a>
Depositor-supplied synonyms are taken from MeSH (Medical Subject Headings).
Deposited Substance chemical structure was generated via Synonym and MeSH to yield CID 7055

> <PUBCHEM_SUBSTANCE_SYNONYM>
2-methylnaphthalene
2-methylnaphthalene, ion(1+)
2-methylnaphthalene, ion(1-)
2-methylnaphthalene, lithium salt, ion(1-)
2-methylnaphthalene, methyl-13C-labeled
2-methylnaphthalene, naphthalene-1-(13)C-labeled
91-57-6
C027384
beta-methylnaphthalene

> <PUBCHEM_GENERIC_REGISTRY_NAME>
91-57-6

> <PUBCHEM_XREF_EXT_ID>
C027384

> <PUBCHEM_NCBI_TAXONOMY_ID>
9606

> <PUBCHEM_NCBI_GENE_ID>
1544
13077
24297
414856
494010
503552
554345
100172368

> <PUBCHEM_PUBMED_ID>
15916432

> <PUBCHEM_EXT_DATASOURCE_URL>
http://ctd.mdibl.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://ctd.mdibl.org/detail.go?type=chem&acc=C027384

> <PUBCHEM_CID_ASSOCIATIONS>
7055  1

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

$$$$