TF5
  Mrv0541 02241214122D          

 19 20  0  0  0  0            999 V2000
    0.8549    1.4291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -2.6959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -2.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984   -1.4584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2839   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694   -1.4584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7128   -0.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740   -0.2209    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -1.0459    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5740    1.4291    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    1.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5694    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9984    0.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -3.5209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  4 14  2  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8 10  1  0  0  0  0
  8  9  2  0  0  0  0
  9 18  1  0  0  0  0
  9 17  1  0  0  0  0
 11 18  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08611

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCOC1=C(C=CC=C1)C1=C(F)C(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H11F3O2/c15-11-6-5-10(13(16)14(11)17)9-3-1-2-4-12(9)19-8-7-18/h1-6,18H,7-8H2

> <INCHI_KEY>
AGXPXFPIOHNDAN-UHFFFAOYSA-N

> <FORMULA>
C14H11F3O2

> <MOLECULAR_WEIGHT>
268.2311

> <EXACT_MASS>
268.071114211

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-7.727892681691946e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
23.755254664779585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({2',3',4'-trifluoro-[1,1'-biphenyl]-2-yl}oxy)ethan-1-ol

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
3.2008037093333335

> <ALOGPS_LOGS>
-3.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.102131717606454

> <JCHEM_PKA_STRONGEST_BASIC>
-2.754127586718937

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
64.5989

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.97e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08611

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(2',3',4'-TRIFLUOROBIPHENYL-2-YL)OXY]ETHANOL

$$$$