680935
  -OEChem-10051721153D

 23 24  0     0  0  0  0  0  0999 V2000
    0.6102    1.7572   -0.0088 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1775   -0.4554   -0.0215 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2388    0.8773   -0.0026 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4016    0.2038    0.0122 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5623   -0.2855   -0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1937    0.0539   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903    0.5443   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1072    0.9985    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4019   -1.3994   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6113   -1.2149    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4915    1.1685    0.0185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7863   -1.2292    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3312    0.0547    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0120   -1.0738    0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1248   -1.4250   -0.0299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5315    1.9126    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9914   -2.4060   -0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0535   -2.1390    0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2674    1.8901   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9173    2.1678    0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4401   -2.0964   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4091    0.1871    0.0260 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7650   -1.8488    0.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08135

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(NC1=CC=CC=C1)C1=NNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H9N3O/c14-10(9-6-7-11-13-9)12-8-4-2-1-3-5-8/h1-7H,(H,11,13)(H,12,14)

> <INCHI_KEY>
WMZYZYFPPQOFKY-UHFFFAOYSA-N

> <FORMULA>
C10H9N3O

> <MOLECULAR_WEIGHT>
187.198

> <EXACT_MASS>
187.074561925

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00020561820301788473

> <JCHEM_AVERAGE_POLARIZABILITY>
19.224094284221614

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-phenyl-1H-pyrazole-3-carboxamide

> <ALOGPS_LOGP>
1.64

> <JCHEM_LOGP>
1.755164939333333

> <ALOGPS_LOGS>
-2.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.569413436331248

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.686374839735443

> <JCHEM_PKA_STRONGEST_BASIC>
0.35665219149518607

> <JCHEM_POLAR_SURFACE_AREA>
57.78

> <JCHEM_REFRACTIVITY>
54.9069

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$