Mrv0541 02231216382D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    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
    1.4289    0.0000    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    0.0000    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    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03029

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1C

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

> <INCHI_KEY>
InChIKey=CTQNGGLPUBDAKN-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
12.946062673732984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
106.07825032

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H10

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-dimethylbenzene

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.000088594666667

> <ALOGPS_LOGS>
-2.71

> <JCHEM_MASS>
106.165

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
36.1404

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ortho-xylene

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB03029

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ortho-Xylene

$$$$