Mrv0541 02231216352D          

  9 10  0  0  0  0            999 V2000
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  4  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
  1  9  4  0  0  0  0
M  END
> <DATABASE_ID>
DB02962

> <DATABASE_NAME>
drugbank

> <SMILES>
c1nc2ccccc2n1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H

> <INCHI_KEY>
InChIKey=JYZIHLWOWKMNNX-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
11.845245686441098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_EXACT_MASS>
117.04527317

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H5N2

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-benzodiazole

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.4820385613333333

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MASS>
117.128

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.054511595431802

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
34.085499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzimidazole

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02962

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Benzimidazole

$$$$