Mrv1909 02212016442D          

  6  6  0  0  0  0            999 V2000
    0.5145   -0.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1080    0.9656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    0.4863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978   -0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528    0.4859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7834   -0.9656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03385

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03385

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00221

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-Methylimidazole

> <SYNONYMS>
4-MEI; 4(5)-methylimidazole

$$$$