Mrv0541 02231216332D          

 11 10  0  0  0  0            999 V2000
    1.6500   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.6500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 F   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
    0.8250    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02922

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(O)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C3H2F6O2/c4-2(5,6)1(10,11)3(7,8)9/h10-11H

> <INCHI_KEY>
AKVXSYUWYXOLMY-UHFFFAOYSA-N

> <FORMULA>
C3H2F6O2

> <MOLECULAR_WEIGHT>
184.0372

> <EXACT_MASS>
183.995898538

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.6523070263262396

> <JCHEM_AVERAGE_POLARIZABILITY>
8.447828356443445

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexafluoropropane-2,2-diol

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
1.2616984336666666

> <ALOGPS_LOGS>
-2.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
7.009158143029913

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.989065579635341

> <JCHEM_PKA_STRONGEST_BASIC>
-7.045912195364076

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
20.298999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02922

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01390

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hexafluoroacetone Hydrate

$$$$