I46
  Mrv0541 02241213452D          

 19 21  0  0  0  0            999 V2000
    0.0307    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0307    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597    1.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8784   -0.0997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6630    0.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3200   -1.4587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4126   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    1.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7069   -0.9067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1046   -1.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452   -0.6767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0778   -1.1617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1577   -1.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2761   -0.3968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3327   -1.9463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    2.6233    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7177   -1.7558    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2  4  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  5  2  0  0  0  0
  6 16  1  0  0  0  0
  9  1  2  0  0  0  0
 10  3  2  0  0  0  0
 10 18  1  0  0  0  0
 11  7  2  0  0  0  0
 11 14  1  0  0  0  0
 12  7  1  0  0  0  0
 12 19  1  0  0  0  0
 13  8  2  0  0  0  0
 13  9  1  0  0  0  0
 14 13  1  0  0  0  0
 15  8  1  0  0  0  0
 16 12  2  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07942

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)C1=CNN=C1C1=CC(F)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H9F2N3/c15-11-3-1-9(2-4-11)12-8-18-19-14(12)10-5-6-17-13(16)7-10/h1-8H,(H,18,19)

> <INCHI_KEY>
YJCHZVXSPFPKMX-UHFFFAOYSA-N

> <FORMULA>
C14H9F2N3

> <MOLECULAR_WEIGHT>
257.2382

> <EXACT_MASS>
257.076453713

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5537563302143063e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
23.6424056883543

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine

> <ALOGPS_LOGP>
3.37

> <JCHEM_LOGP>
3.419392972666666

> <ALOGPS_LOGS>
-4.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.975770103932671

> <JCHEM_PKA_STRONGEST_BASIC>
2.1917457439437924

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
68.9364

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07942

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-fluoro-4-[4-(4-fluorophenyl)-1H-pyrazol-3-yl]pyridine

$$$$