Mrv0541 02231216262D          

  5  5  0  0  0  0            999 V2000
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02757

> <DATABASE_NAME>
drugbank

> <SMILES>
N1C=CC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

> <INCHI_KEY>
WTKZEGDFNFYCGP-UHFFFAOYSA-N

> <FORMULA>
C3H4N2

> <MOLECULAR_WEIGHT>
68.0773

> <EXACT_MASS>
68.037448138

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.6634229484091744e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
6.5290258110194355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1H-pyrazole

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.277429808

> <ALOGPS_LOGS>
0.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.755492708815858

> <JCHEM_PKA_STRONGEST_BASIC>
2.668888561809188

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
19.7454

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02757

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02727

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pyrazole

> <SYNONYMS>
1,2-Diazole; 1H-Pyrazol; 1H-pyrazole

$$$$