7929
  -OEChem-12090815072D

 18 18  0     0  0  0  0  0  0999 V2000
    3.7321    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3521    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1121    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  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
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7929

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
58.4

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGAAAAAAADACAGAAyAIAAAACAAiBCAAACAAAgAAAIiAAAAIgIICKAERCAIAAggAAIiAcAgEAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1,3-dimethylbenzene

> <PUBCHEM_IUPAC_CAS_NAME>
1,3-dimethylbenzene

> <PUBCHEM_IUPAC_NAME>
1,3-dimethylbenzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1,3-dimethylbenzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1,3-dimethylbenzene

> <PUBCHEM_NIST_INCHI>
InChI=1/C8H10/c1-7-4-3-5-8(2)6-7/h3-6H,1-2H3

> <PUBCHEM_CACTVS_XLOGP>
2.9

> <PUBCHEM_EXACT_MASS>
106.07825

> <PUBCHEM_MOLECULAR_FORMULA>
C8H10

> <PUBCHEM_MOLECULAR_WEIGHT>
106.165

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
106.07825

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
56365868

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
Comparative Toxicogenomics Database

> <PUBCHEM_EXT_DATASOURCE_REGID>
C031285

> <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=C031285">Genes and Proteins</a>
<a href="http://ctd.mdibl.org/detail.go?view=ixn&type=chem&acc=C031285">Chemical-Gene Interactions</a>
<a href="http://ctd.mdibl.org/detail.go?view=disease&type=chem&acc=C031285">Diseases</a>
<a href="http://ctd.mdibl.org/detail.go?view=pathway&type=chem&acc=C031285">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 7929

> <PUBCHEM_SUBSTANCE_SYNONYM>
108-38-3
3-xylene
C031285
m-xylene
m-xylol
meta-xylene

> <PUBCHEM_GENERIC_REGISTRY_NAME>
108-38-3

> <PUBCHEM_XREF_EXT_ID>
C031285

> <PUBCHEM_NCBI_TAXONOMY_ID>
10116

> <PUBCHEM_NCBI_GENE_ID>
3552
6347
7124
16175
20296
21926
24493
24770
24835
280943
281043
281250
397086
397094
397422
403782
403922
403981
443404
443540
470485
493755
494186
700193
744399
748205
100009088
100009250
100033834
100034136
100064969
100126739
100134991
100136064
100172740

> <PUBCHEM_PUBMED_ID>
15902427

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://ctd.mdibl.org/detail.go?type=chem&acc=C031285

> <PUBCHEM_CID_ASSOCIATIONS>
7929  1

> <PUBCHEM_BONDANNOTATIONS>
1  3  8
1  4  8
2  3  8
2  5  8
4  6  8
5  6  8

$$$$