Mrv1909 07032016062D          

 15 15  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
    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
    1.0717    2.2134    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
    1.7861    0.9758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.3884    0.0000 O   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  2  1  0  0  0  0
  6  4  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  7  5  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11  8  1  0  0  0  0
 13  4  1  0  0  0  0
 13 12  1  0  0  0  0
 13 14  1  0  0  0  0
  4 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03181

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DBMET03181

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

$$$$