150791
  -OEChem-07032012043D

 25 25  0     1  0  0  0  0  0999 V2000
   -3.6807    0.1110    0.3970 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3653    1.7886    0.7967 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903    1.2086   -1.2556 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6979    1.7674    0.6563 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3428   -0.1125   -0.8383 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    0.4574    0.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0034   -0.6111   -0.4121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0945    0.2492   -0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472   -0.2175   -0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.9383   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6483    0.5439    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5019   -1.5446    0.3849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4038   -2.4049    0.3871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    0.7026   -0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8904   -0.9396   -1.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2193    0.6518   -1.6167 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0364   -0.1678    1.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224    1.2848   -0.7249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6964   -2.6184   -0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8190    1.2058   -0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2063    0.9673    0.8480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624   -0.4424   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4692   -1.9267    0.6990 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5240   -3.4381    0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133    2.0847    1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03180

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3O/c1-7(14)5-8-3-2-4-9(6-8)10(11,12)13/h2-4,6-7,14H,5H2,1H3

> <INCHI_KEY>
WNIKNSNYJWTSDT-UHFFFAOYSA-N

> <FORMULA>
C10H11F3O

> <MOLECULAR_WEIGHT>
204.192

> <EXACT_MASS>
204.076199463

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0027348667904020705

> <JCHEM_AVERAGE_POLARIZABILITY>
18.188541022375805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.78898076

> <ALOGPS_LOGS>
-2.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.541667906471853

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5618744577092105

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
48.02139999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e+00 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$