LPF
  Mrv0541 02241213522D          

 28 28  0  0  0  0            999 V2000
   -2.2617    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718    0.0077    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4176    0.9737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1058   -0.6465    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4516    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1815    1.0991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9115   -0.3041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1815   -1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2617   -2.0191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0718   -2.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6119   -1.5514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3419   -0.7719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5318   -0.6160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014   -0.1482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687    0.6313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3714    1.2550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788    0.7872    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2489    1.5668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9788    2.9700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    2.0345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5189    0.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3290    0.3195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5991    1.0991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8691   -0.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4849   -0.4145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5965    1.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  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
  7 15  1  6  0  0  0
  7 27  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 23  1  0  0  0  0
 18 28  1  6  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08119

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23F3N2O3/c1-11(2)9-15(22-12(3)24)17(26)23-14(16(25)18(19,20)21)10-13-7-5-4-6-8-13/h4-8,11,14-15H,9-10H2,1-3H3,(H,22,24)(H,23,26)/t14-,15-/m0/s1

> <INCHI_KEY>
MZNXJCZDQRNGRC-GJZGRUSLSA-N

> <FORMULA>
C18H23F3N2O3

> <MOLECULAR_WEIGHT>
372.382

> <EXACT_MASS>
372.166077227

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.3508026575957721e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
35.048996303225536

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.0760069760000004

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.236799684899614

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.899129922573463

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7604538160747154

> <JCHEM_POLAR_SURFACE_AREA>
75.27000000000001

> <JCHEM_REFRACTIVITY>
90.09240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08119

> <DRUG_GROUPS>
experimental

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

$$$$