Mrv0541 02231216192D          

 11 12  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  4  0  0  0  0
  3  4  4  0  0  0  0
  4  5  4  0  0  0  0
  5  6  4  0  0  0  0
  6  7  4  0  0  0  0
  7  8  4  0  0  0  0
  4  8  4  0  0  0  0
  8  9  4  0  0  0  0
  9 10  4  0  0  0  0
  2 10  4  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02591

> <DATABASE_NAME>
drugbank

> <SMILES>
Cc1cc2ncnc2cc1C

> <INCHI_IDENTIFIER>
InChI=1S/C9H9N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3

> <INCHI_KEY>
InChIKey=SGGVARAEECDDEK-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
16.101524410037435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
145.076573298

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C9H9N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5,6-dimethyl-1,3-benzodiazole

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.5088813400000003

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MASS>
145.1812

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.676966596303349

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
44.167899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,6-dimethylbenzimidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02591

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-Dimethylbenzimidazole

$$$$