5798
  -OEChem-10051720063D

 15 16  0     0  0  0  0  0  0999 V2000
    1.5466    1.1309   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6283   -1.0902    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2393    0.7166   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3170   -0.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9675    1.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8699   -1.4256   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    0.6524    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3379    0.0161    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0930   -0.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8680    2.0898   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0004    2.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451   -2.5106   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4166    0.0792    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1028    1.1552    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0205   -1.3105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02962

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HYZJCKYKOHLVJF-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
N1C=NC2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)

> <INCHI_KEY>
HYZJCKYKOHLVJF-UHFFFAOYSA-N

> <FORMULA>
C7H6N2

> <MOLECULAR_WEIGHT>
118.1359

> <EXACT_MASS>
118.053098202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.05833733335364405

> <JCHEM_AVERAGE_POLARIZABILITY>
12.212975396012341

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-1,3-benzodiazole

> <ALOGPS_LOGP>
1.67

> <JCHEM_LOGP>
1.259503999

> <ALOGPS_LOGS>
-0.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.247718068764053

> <JCHEM_PKA_STRONGEST_BASIC>
5.792095757715238

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
34.9685

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$