11979
  -OEChem-10051720103D

 18 19  0     0  0  0  0  0  0999 V2000
    1.6815    1.3222   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.8475    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4707    0.6784   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7983   -0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567    0.1854   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    1.1490   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2330   -1.6290   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5593   -1.1794   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2834    0.6268    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6613    0.3688    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0596    2.2117    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0123   -2.6917    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3605   -1.9150    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8243    2.3235   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6603    0.6763    1.0269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3946    1.6141   -0.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9094   -0.0659   -0.5723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    0.6259    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  0  0  0  0
  1 14  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03177

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC2=C(C=C1)N=CN2

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2/c1-6-2-3-7-8(4-6)10-5-9-7/h2-5H,1H3,(H,9,10)

> <INCHI_KEY>
RWXZXCZBMQPOBF-UHFFFAOYSA-N

> <FORMULA>
C8H8N2

> <MOLECULAR_WEIGHT>
132.1625

> <EXACT_MASS>
132.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.09176978431182178

> <JCHEM_AVERAGE_POLARIZABILITY>
14.398359884079966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.7729253883333334

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.45805592223459

> <JCHEM_PKA_STRONGEST_BASIC>
6.004521759687981

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
40.009699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$