3406
  -OEChem-10051719323D

 12 12  0     0  0  0  0  0  0999 V2000
    1.3237    0.6845   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4406   -0.6544   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7492   -0.0043    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0327    1.1249    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2189   -0.0810   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1711   -1.0697    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2057    2.1791    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    0.6920   -0.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5652   -1.0527   -0.3670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6091    0.0584    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0275   -2.1321    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1699    1.2401   -0.0003 H   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
  1 12  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
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01213

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$