61106
  -OEChem-10261720113D

  7  6  0     0  0  0  0  0  0999 V2000
    1.8489    1.1437    0.0013 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8291    1.3983    0.0030 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2508   -0.4467    1.0874 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2492   -0.4380   -1.0909 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2441   -1.4390   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6132    0.0584    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8495   -0.2767   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01783

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC(F)(F)C(Cl)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2ClF3O/c3-1(7)2(4,5)6

> <INCHI_KEY>
PNQBEPDZQUOCNY-UHFFFAOYSA-N

> <FORMULA>
C2ClF3O

> <MOLECULAR_WEIGHT>
132.47

> <EXACT_MASS>
131.9589768

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.742415658902009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
trifluoroacetyl chloride

> <ALOGPS_LOGP>
1.28

> <JCHEM_LOGP>
1.4423125689999998

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
17.512400000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.19e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
trifluoroacetyl chloride

> <JCHEM_VEBER_RULE>
1

$$$$