Mrv1909 07022022122D          

 14 14  0  0  0  0            999 V2000
    1.0717   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.9115    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4842   -0.7845    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6592   -2.2134    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.9759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  7  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  5  1  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11  9  1  0  0  0  0
 12  9  1  0  0  0  0
  6 14  1  0  0  0  0
 13  6  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03178

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(=O)CC1=CC(=CC=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H9F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6H,5H2,1H3

> <INCHI_KEY>
JPHQCDCEBDRIOL-UHFFFAOYSA-N

> <FORMULA>
C10H9F3O

> <MOLECULAR_WEIGHT>
202.176

> <EXACT_MASS>
202.060549399

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.791037151614345e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
17.229102143078457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(trifluoromethyl)phenyl]propan-2-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
2.8184681096666666

> <ALOGPS_LOGS>
-2.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.421241960416191

> <JCHEM_PKA_STRONGEST_BASIC>
-7.371012993414073

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.89039999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.98e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
norfenfluramine

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET03178

> <NAME>
1-(3-trifluoromethyl-phenyl)-propan-2-one

> <UNII>
UX2CXD4DHD

$$$$