Mrv0541 02231217552D          

 14 14  0  0  0  0            999 V2000
   -2.6776   -2.6153    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9631   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5506   -2.9173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3756   -1.4884    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2486   -0.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5342   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -1.7903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1803   -0.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8948   -2.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6484   -1.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2005   -2.4804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.1948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9810   -3.0233    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04795

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C(=O)CC(=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3O2S/c9-8(10,11)7(13)4-5(12)6-2-1-3-14-6/h1-3H,4H2

> <INCHI_KEY>
TXBBUSUXYMIVOS-UHFFFAOYSA-N

> <FORMULA>
C8H5F3O2S

> <MOLECULAR_WEIGHT>
222.184

> <EXACT_MASS>
221.996234709

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.26718333212693407

> <JCHEM_AVERAGE_POLARIZABILITY>
16.73972150734432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.7979573146666663

> <ALOGPS_LOGS>
-3.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4381859770046255

> <JCHEM_PKA_STRONGEST_BASIC>
-7.991650685153958

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
44.2561

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04795

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Thenoyltrifluoroacetone

> <SYNONYMS>
1-Thenoyl-3,3,3-trifluoroacetone; 1,1,1-Trifluoro-3-(2-thenoyl)acetone; 2-Thenoyltrifluoroacetone; alpha-Thenoyltrifluoroacetone; Perfluoroacetyl(2-thenoyl)methane

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