89101
  -OEChem-07022018123D

 23 23  0     0  0  0  0  0  0999 V2000
    3.6748   -0.0678   -0.4352 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8672   -1.2467    1.1966 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3729   -1.7573   -0.8585 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -0.6347   -1.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0052    0.5122    0.5015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3211   -0.0316    0.9444 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1134   -0.3198    0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3441    0.1892    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8929    1.8534    0.1347 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4563    1.5302   -0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3378    2.3624   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1707   -0.5910   -0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5401   -0.7000   -0.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5398   -1.0985    0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1691   -0.8308    1.6799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.7544    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -1.3663    0.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7572    2.5116    0.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4062    1.9452   -0.6532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4250    3.4065   -0.5658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0472   -1.4808   -0.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4440   -1.9084    0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1308   -0.2812    0.6047 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 14 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03178

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$