9528
  -OEChem-10051722003D

 15 14  0     0  0  0  0  0  0999 V2000
    2.3817    0.8220   -1.0799 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5269   -0.7019   -0.0194 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3997    0.7980    1.1010 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3814    0.8217    1.0800 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -0.7013    0.0192 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3994    0.7982   -1.1008 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.0888   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.8870   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1753   -0.8877    0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3825    0.0135    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3827    0.0134   -0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1898   -1.5155   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1900   -1.5330    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.5161    0.9040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1902   -1.5331   -0.8785 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  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08969

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$