Marvin  06250710322D          

  8  8  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  3  4  1  0  0  0  0
  1  7  1  0  0  0  0
  7  5  2  0  0  0  0
  5  2  1  0  0  0  0
  2  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <ID>
CHEBI:28063

> <NAME>
o-xylene

> <DEFINITION>
A xylene substituted by methyl groups at positions 1 and 2.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:44697; CHEBI:10611; CHEBI:25623

> <SYNONYM>
ortho-xylene; ORTHO-XYLENE; o-Xylol; o-Xylene; o-Methyltoluene; o-Dimethylbenzene; 3,4-xylene; 2-xylene; 1,2-Dimethylbenzol; 1,2-dimethylbenzene

> <IUPAC_NAME>
1,2-xylene

> <FORMULA>
C8H10

> <MASS>
106.16500

> <MONOISOTOPIC_MASS>
106.07825

> <CHARGE>
0

> <SMILES>
Cc1ccccc1C

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

> <INCHIKEY>
CTQNGGLPUBDAKN-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1815558

> <CAS_REGISTRY_NUMBER>
95-47-6

> <GMELIN_REGISTRY_NUMBER>
67796

> <REAXYS_REGISTRY_NUMBER>
1815558

> <CHEMIDPLUS>
95-47-6

> <DRUGBANK_ACCESSION>
DB03029

> <KEGG_COMPOUND_ACCESSION>
C07212

> <KNAPSACK_ACCESSION>
C00056020

> <METACYC_ACCESSION>
CPD-1421

> <NIST_CHEMISTRY_WEBBOOK>
95-47-6

> <PDBECHEM_ACCESSION>
OXE

> <WIKIPEDIA_ACCESSION>
O-Xylene

> <PUBMED_CITATION>
10598955; 11357330; 18656653; 19167006; 22960059; 24246944; 24421258; 28621498; 31911380; 33465657; 7399721; 7691530

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