6408
  -OEChem-10261720113D

  8  7  0     0  0  0  0  0  0999 V2000
    2.2469   -0.1039    0.0054 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4981   -0.8664   -1.0259 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5882    0.7561   -0.0465 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4748   -0.6886    1.1460 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4589    0.0178   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7730    0.8850   -0.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7975    1.4523   -1.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7962    1.5892    0.7639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  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>
DBMET01784

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C([H])(Cl)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2

> <INCHI_KEY>
CYXIKYKBLDZZNW-UHFFFAOYSA-N

> <FORMULA>
C2H2ClF3

> <MOLECULAR_WEIGHT>
118.48

> <EXACT_MASS>
117.9797123

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
6.738551691002373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-1,1,1-trifluoroethane

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.791111024333333

> <ALOGPS_LOGS>
-0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
16.7624

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,1-trifluoro-2-chloroethane

> <JCHEM_VEBER_RULE>
1

$$$$