121616
  -OEChem-10261720023D

 23 23  0     0  0  0  0  0  0999 V2000
    3.6402    0.0969   -0.0004 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8595    1.8065   -1.0830 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8397    1.7986    1.0914 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5257    0.7855   -0.0001 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341    2.3149    1.0831 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    2.3038   -1.0913 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215   -3.7748   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    0.3895    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    0.6205    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1367   -1.5778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1300    1.1992    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1324   -0.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2724   -0.7679   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228    1.0084   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3533    1.4865    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2755   -3.0258    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6597   -3.6649    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2340    2.2817    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0206   -1.6257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699   -1.1961   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -3.3816   -0.9025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2076   -3.3812    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5504   -4.7542    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01591

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C1=C(C([H])=C(C([H])=C1C(F)(F)F)C(F)(F)F)C(=O)C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C10H6F6O/c1-5(17)6-2-7(9(11,12)13)4-8(3-6)10(14,15)16/h2-4H,1H3

> <INCHI_KEY>
MCYCSIKSZLARBD-UHFFFAOYSA-N

> <FORMULA>
C10H6F6O

> <MOLECULAR_WEIGHT>
256.147

> <EXACT_MASS>
256.032283791

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
17.953439053286438

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3,5-bis(trifluoromethyl)phenyl]ethan-1-one

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
3.2865902979999997

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.828550575598193

> <JCHEM_PKA_STRONGEST_BASIC>
-7.402643344533887

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
48.408199999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.29e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3,5-bis(trifluoromethyl)phenyl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$