13195
  -OEChem-02212011443D

 12 12  0     0  0  0  0  0  0999 V2000
   -0.0110   -1.0818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4547    0.6059    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7444    0.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2145    0.0361    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687    1.0851   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3245   -0.7022   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3352   -2.0321   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5954   -0.4789   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6234    1.0517    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5953   -0.4802    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322    2.1468   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1303   -1.4224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03385

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)

> <INCHI_KEY>
XLSZMDLNRCVEIJ-UHFFFAOYSA-N

> <FORMULA>
C4H6N2

> <MOLECULAR_WEIGHT>
82.1038

> <EXACT_MASS>
82.053098202

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.40122349501881666

> <JCHEM_AVERAGE_POLARIZABILITY>
8.706039536119075

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1H-imidazole

> <ALOGPS_LOGP>
0.39

> <JCHEM_LOGP>
-0.013854037999999888

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.777268493692887

> <JCHEM_PKA_STRONGEST_BASIC>
6.826121631032774

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
23.604300000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropane-2-ol

> <JCHEM_VEBER_RULE>
1

$$$$