L0D
  Mrv0541 02241213502D          

 14 16  0  0  0  0            999 V2000
   -2.6278    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432    0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3583   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8432   -0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6278   -0.4332    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5333   -0.0207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484    0.6467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507    0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652    0.3918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1652   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4507   -0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7363   -0.4332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0484   -0.6882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08065

> <DATABASE_NAME>
drugbank

> <SMILES>
N1C=CC(=N1)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C10H8N4/c1-2-4-8-7(3-1)12-10(13-8)9-5-6-11-14-9/h1-6H,(H,11,14)(H,12,13)

> <INCHI_KEY>
IYTGPPNUOLLGBE-UHFFFAOYSA-N

> <FORMULA>
C10H8N4

> <MOLECULAR_WEIGHT>
184.1973

> <EXACT_MASS>
184.074896276

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004907596204359503

> <JCHEM_AVERAGE_POLARIZABILITY>
19.490439867434503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1H-pyrazol-3-yl)-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.9743085659999995

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.511578164771848

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.237076755570012

> <JCHEM_PKA_STRONGEST_BASIC>
4.0308911911857646

> <JCHEM_POLAR_SURFACE_AREA>
57.36

> <JCHEM_REFRACTIVITY>
63.38550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08065

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(1H-pyrazol-3-yl)-1H-benzimidazole

$$$$