GG5
  Mrv0541 02241213402D          

 18 20  0  0  0  0            999 V2000
    0.5645    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    2.1828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    1.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8644    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5645    0.9453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500   -0.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8174   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5625   -1.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2625   -1.5618    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175   -0.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3021   -0.5222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4736    0.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2582    0.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8713   -0.0123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -0.8193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9152   -1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6560    0.2426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  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
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7 11  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07829

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H10FN3/c15-12-3-1-11(2-4-12)14-13(9-17-18-14)10-5-7-16-8-6-10/h1-9H,(H,17,18)

> <INCHI_KEY>
BILJSHVAAVZERY-UHFFFAOYSA-N

> <FORMULA>
C14H10FN3

> <MOLECULAR_WEIGHT>
239.2477

> <EXACT_MASS>
239.08587554

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0019183877881377997

> <JCHEM_AVERAGE_POLARIZABILITY>
23.520244155568648

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.8827603669999995

> <ALOGPS_LOGS>
-3.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.9566366304874

> <JCHEM_PKA_STRONGEST_BASIC>
4.2874400665339465

> <JCHEM_POLAR_SURFACE_AREA>
41.57

> <JCHEM_REFRACTIVITY>
67.70530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.89e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07829

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(4-FLUOROPHENYL)-1H-PYRAZOL-4-YL]PYRIDINE

$$$$