85910
  -OEChem-07032012063D

 26 26  0     1  0  0  0  0  0999 V2000
   -3.8243    0.2496    0.2881 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468    1.7889    0.9492 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7464    1.4419   -1.1765 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3271    0.2354   -1.8780 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1021    1.2460    0.0311 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2526   -0.2517   -0.5360 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7954    0.8277    0.4197 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8366   -0.7062   -0.2544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1845    0.2279   -0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5942   -2.0462   -0.0080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4895   -0.1913    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8501    0.3810    1.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7107   -2.4654    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526   -1.5380    0.2600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6035    0.8004    0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9310   -1.1141   -0.5029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1759    1.7288    0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0125    1.2768   -0.4527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3967   -2.7779   -0.0115 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -0.5074    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2981    1.1631    2.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8563    0.1547    2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7621   -1.8839    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9154   -3.5141    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2449    0.5151   -2.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6831    0.4667    0.0612 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  7 12  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03181

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3O2/c1-6(14)9(15)7-3-2-4-8(5-7)10(11,12)13/h2-6,9,14-15H,1H3

> <INCHI_KEY>
ISBSOFZWSJBJSW-UHFFFAOYSA-N

> <FORMULA>
C10H11F3O2

> <MOLECULAR_WEIGHT>
220.191

> <EXACT_MASS>
220.071114083

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.221441451153639e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
19.00438461659185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(trifluoromethyl)phenyl]propane-1,2-diol

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.8699846129999995

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.313545380986467

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.379435229598457

> <JCHEM_PKA_STRONGEST_BASIC>
-3.063853607361846

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
49.228899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(trifluoromethyl)phenyl]propan-2-ol

> <JCHEM_VEBER_RULE>
0

$$$$