Mrv0541 06091409042D          

 11 10  0  0  0  0            999 V2000
   -0.4125   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0625   -0.7144    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -1.5394    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9519    0.3019    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1269    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  4  1  0  0  0  0
 10  4  1  0  0  0  0
 11  1  1  0  0  0  0
 11  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08969

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)COCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H4F6O/c5-3(6,7)1-11-2-4(8,9)10/h1-2H2

> <INCHI_KEY>
KGPPDNUWZNWPSI-UHFFFAOYSA-N

> <FORMULA>
C4H4F6O

> <MOLECULAR_WEIGHT>
182.0644

> <EXACT_MASS>
182.01663398

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.63500365528971e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.939935139185032

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1-trifluoro-2-(2,2,2-trifluoroethoxy)ethane

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.0347419089999996

> <ALOGPS_LOGS>
-1.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.249105797899077

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.912699999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08969

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Flurothyl

> <SYNONYMS>
Flurothyl; Flurotyl

$$$$