1213
  Mrv0541 02231215192D          

  6  6  0  0  0  0            999 V2000
    2.3176   -0.7128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.2278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7301    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9850   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150    1.2243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9050    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01213

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CNN=C1

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

> <INCHI_KEY>
RIKMMFOAQPJVMX-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>
4.22705190583467e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
8.583857970237762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.7908511973333334

> <ALOGPS_LOGS>
0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.820058986173292

> <JCHEM_PKA_STRONGEST_BASIC>
2.626071487848345

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
24.786599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01213

> <SECONDARY_ACCESSION_NUMBERS>
APRD00985

> <DRUG_GROUPS>
approved; vet_approved

> <GENERIC_NAME>
Fomepizole

> <SYNONYMS>
4-methylpyrazol; 4-methylpyrazole; Fomepizol; Fomepizole; Fomepizolum

> <PRODUCTS>
Antizol; Fomepizole; Fomepizole for Injection

> <SALTS>
Fomepizole sulfate

$$$$