69617
  -OEChem-10051720053D

 13 12  0     0  0  0  0  0  0999 V2000
    1.3050   -1.0208   -1.0979 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3186   -1.0323    1.0821 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    0.5361   -0.0067 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148   -1.0301    1.0919 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3104   -1.0227   -1.0886 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3717    0.5370    0.0037 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0213    1.4330    1.1736 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0211    1.4387   -1.1634 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.6200    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2596   -0.2294   -0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -0.2296    0.0050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8951    1.6740    1.3903 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    1.6808   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02922

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$