Mrv0541 02231219472D          

 11 12  0  0  0  0            999 V2000
   13.7720   -7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7720   -7.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0575   -8.2647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0575   -6.6148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3431   -7.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3431   -7.0273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2008   -7.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2009   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4864   -8.2647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -6.6098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -8.2697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  2  7  1  0  0  0  0
 10  6  1  0  0  0  0
 11  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02591

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC2=C(C=C1C)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2/c1-6-3-8-9(4-7(6)2)11-5-10-8/h3-5H,1-2H3,(H,10,11)

> <INCHI_KEY>
LJUQGASMPRMWIW-UHFFFAOYSA-N

> <FORMULA>
C9H10N2

> <MOLECULAR_WEIGHT>
146.1891

> <EXACT_MASS>
146.08439833

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.2102737002131267

> <JCHEM_AVERAGE_POLARIZABILITY>
16.4703364092055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.88

> <JCHEM_LOGP>
2.2863467776666666

> <ALOGPS_LOGS>
-1.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.725186577116627

> <JCHEM_PKA_STRONGEST_BASIC>
6.425313062256422

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
45.0509

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02591

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01222

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5,6-Dimethylbenzimidazole

$$$$