LZ5
  Mrv0541 02241213532D          

 14 15  0  0  0  0            999 V2000
   16.8598    3.5077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453    3.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308    3.5077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308    4.3327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7164    4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7164    5.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4308    5.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453    5.5702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453    4.7452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1453    2.2702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8128    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5578    1.0006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7328    1.0006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4779    1.7853    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08135

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB08135

> <DRUG_GROUPS>
experimental

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

$$$$