42113
  -OEChem-10051719313D

 12 11  0     1  0  0  0  0  0999 V2000
    0.2057   -1.5419    0.6357 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6754    1.2532   -0.9049 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5777   -0.6712   -0.4199 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8194    0.6115    1.1768 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695    0.8153    0.5104 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3152   -0.4953   -1.1019 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7648    0.4462    0.2106 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401   -0.4720   -0.2024 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5896    0.1852   -0.0829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0584   -0.1310    0.1785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0613   -0.8158   -1.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1569   -0.9892    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01189

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H2F6O/c4-1(3(7,8)9)10-2(5)6/h1-2H

> <INCHI_KEY>
DPYMFVXJLLWWEU-UHFFFAOYSA-N

> <FORMULA>
C3H2F6O

> <MOLECULAR_WEIGHT>
168.0378

> <EXACT_MASS>
168.000983916

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9844584349813426e-13

> <JCHEM_AVERAGE_POLARIZABILITY>
7.894929046218458

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(difluoromethoxy)-1,1,1,2-tetrafluoroethane

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
2.4025108229999996

> <ALOGPS_LOGS>
-1.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.870108514803245

> <JCHEM_PKA_STRONGEST_BASIC>
-4.810489555332021

> <JCHEM_POLAR_SURFACE_AREA>
9.23

> <JCHEM_REFRACTIVITY>
18.1205

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$