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>
56311032

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
43550

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox ARYEXP: European Bioinformatics Institute (EBI) ArrayExpress Repository for Gene Expression Experiments Structure-Index Locator File <a href="http://www.epa.gov/ncct/dsstox/sdf_aryexp.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the ArrayExpress Repository Microarray Experiment Accession ID E-MEXP-305 <a href="http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-305"target="_blank">Display ArrayExpress Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
108-38-3
m-Xylene

> <PUBCHEM_GENERIC_REGISTRY_NAME>
108-38-3

> <PUBCHEM_XREF_EXT_ID>
43550

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/ncct/dsstox/sdf_aryexp.html

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ebi.ac.uk/arrayexpress/experiments/E-MEXP-305

> <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

$$$$