APF
  Mrv0541 02241213232D          

 19 19  0  0  0  0            999 V2000
   -1.7226   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -1.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0081   -0.5225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.1100    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4208   -0.5225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -1.3475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -0.1100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4042   -1.3475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.2458   -1.3475    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208   -2.1725    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4208    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    2.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    1.9525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8498    1.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353    0.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2936   -0.6939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  6  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07380

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(C)=O)C(=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H12F3NO2/c1-8(17)16-10(11(18)12(13,14)15)7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,16,17)/t10-/m0/s1

> <INCHI_KEY>
JTIIYPHJIDENCW-JTQLQIEISA-N

> <FORMULA>
C12H12F3NO2

> <MOLECULAR_WEIGHT>
259.2244

> <EXACT_MASS>
259.082013248

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.85933852269511e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
22.456488813028137

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-4,4,4-trifluoro-3-oxo-1-phenylbutan-2-yl]acetamide

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
2.358415817

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.018560400985418

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.006098491771306

> <JCHEM_PKA_STRONGEST_BASIC>
-1.9141980838019912

> <JCHEM_POLAR_SURFACE_AREA>
46.17

> <JCHEM_REFRACTIVITY>
59.12140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.70e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07380

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,1,1-TRIFLUORO-3-ACETAMIDO-4-PHENYL BUTAN-2-ONE(N-ACETYL-L-PHENYLALANYL TRIFLUOROMETHYL KETONE)

$$$$