Mrv0541 09031315542D          

 16 17  0  0  0  0            999 V2000
    1.6500   -3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01199

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H8F2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8H

> <INCHI_KEY>
LSQARZALBDFYQZ-UHFFFAOYSA-N

> <FORMULA>
C13H8F2O

> <MOLECULAR_WEIGHT>
218.1988

> <EXACT_MASS>
218.054321288

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
20.407053719079876

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis(4-fluorophenyl)methanone

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.7180027259999995

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.438704748438186

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
57.06630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01199

> <NAME>
Flunarizine metabolite M3

> <UNII>
88BNC11B9C

$$$$