13129
  -OEChem-10051722593D

  8  7  0     0  0  0  0  0  0999 V2000
   -1.4517   -0.8553   -0.0472 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5006    0.7208    1.1239 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4805    0.8222   -1.0555 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9291    0.1077    0.0029 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3957   -0.0167   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.7785   -0.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9914   -1.3801   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9900   -1.4312    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13116

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2

> <INCHI_KEY>
LVGUZGTVOIAKKC-UHFFFAOYSA-N

> <FORMULA>
C2H2F4

> <MOLECULAR_WEIGHT>
102.032

> <EXACT_MASS>
102.009262716

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
4.841874918759373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,1,2-tetrafluoroethane

> <ALOGPS_LOGP>
1.39

> <JCHEM_LOGP>
1.3276109423333333

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
12.019299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.86e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
refrigerant R134a

> <JCHEM_VEBER_RULE>
1

$$$$