42647299
  -OEChem-10051721113D

 28 30  0     0  0  0  0  0  0999 V2000
    4.3661    2.2202    0.2975 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    2.9072   -1.6004 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5276   -2.6711   -0.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -3.6922   -0.2524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1714    2.1289    0.3322 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4218   -1.6894   -0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9304   -1.4502   -0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4398   -0.6808    0.0307 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6934   -0.2316    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5292   -3.0864   -0.1999 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3543   -0.5150   -1.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141    0.1333    1.1609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5579    0.7762   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5669   -0.0604    1.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3429    0.4650   -0.9193 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5028    1.1131    1.2512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4172    1.2790    0.2110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3126    1.9266   -0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2764    1.1275    1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4221   -3.6924   -0.2639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5177   -2.8833   -0.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3104   -1.1382   -1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8175    0.0160    1.9877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8917    0.6807   -1.7073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6990   -0.8206    1.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0545    0.5951   -1.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    1.7459    2.1317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9699    1.3107    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  2  0  0  0  0
  5 18  2  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 13 24  1  0  0  0  0
 14 19  2  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 19 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07942

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$