5206
  -OEChem-10051719323D

 15 14  0     0  0  0  0  0  0999 V2000
    1.2852   -1.7729   -0.3891 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0143   -1.3472    1.3282 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8714   -2.0796   -0.5270 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4368    0.0880   -0.5846 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5027    2.0543   -0.4320 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5295    0.7172    1.2925 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2025    1.2778    0.1765 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9768    0.9476    0.0483 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    0.1569   -0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -1.2739   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3951    0.7639   -0.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2503    0.4680   -0.3535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0256    0.1955   -1.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213   -0.4742    0.1077 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3642    0.4552   -1.4408 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 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01236

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FCOC(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C4H3F7O/c5-1-12-2(3(6,7)8)4(9,10)11/h2H,1H2

> <INCHI_KEY>
DFEYYRMXOJXZRJ-UHFFFAOYSA-N

> <FORMULA>
C4H3F7O

> <MOLECULAR_WEIGHT>
200.0548

> <EXACT_MASS>
200.007212153

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-8.444794216350713e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
9.828054808855498

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,3,3,3-hexafluoro-2-(fluoromethoxy)propane

> <ALOGPS_LOGP>
2.44

> <JCHEM_LOGP>
2.2748387583333334

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.073239389252553

> <JCHEM_PKA_STRONGEST_BASIC>
-4.476754249155175

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
23.303799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$