22F
  Mrv0541 02241213042D          

 15 16  0  0  0  0            999 V2000
   -0.4780    2.8524    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    2.0274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364    0.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780    0.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4780   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1925   -0.8601    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2364   -1.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -2.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -1.6851    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6654   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9509   -0.4476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  2  5  1  0  0  0  0
  3  2  2  0  0  0  0
  4  3  1  0  0  0  0
  4  7  2  0  0  0  0
  6  5  2  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  8  9  2  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 10  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06917

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(C=C1)C(=O)C1=CC=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H8FNO/c13-11-3-1-9(2-4-11)12(15)10-5-7-14-8-6-10/h1-8H

> <INCHI_KEY>
WTRWBYGUMQEFFI-UHFFFAOYSA-N

> <FORMULA>
C12H8FNO

> <MOLECULAR_WEIGHT>
201.1964

> <EXACT_MASS>
201.058992088

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00015098534820329437

> <JCHEM_AVERAGE_POLARIZABILITY>
19.556581825761505

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(4-fluorobenzoyl)pyridine

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
2.3576283626666665

> <ALOGPS_LOGS>
-2.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.1790003819519423

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
54.69300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.47e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06917

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(4-fluorophenyl)(pyridin-4-yl)methanone

$$$$