A26
  Mrv0541 02231217112D          

 21 21  0  0  0  0            999 V2000
   -0.6729   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1019    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874    0.5938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6729    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8163   -1.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5308   -1.4687    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038   -1.7707    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -0.3417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0415    0.5938    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560    0.1813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    0.5938    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4705    1.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.1813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8994    0.5938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850   -0.6437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7560   -0.6437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4705    2.2438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9648    0.8858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1850    0.7652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 13 20  1  1  0  0  0
 14 19  3  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 21  1  1  0  0  0
M  END
> <DATABASE_ID>
DB03805

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](C)(O)[C@@]([H])(C#N)C(=O)NC1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C12H11F3N2O2/c1-7(18)10(6-16)11(19)17-9-4-2-8(3-5-9)12(13,14)15/h2-5,7,10,18H,1H3,(H,17,19)/t7-,10-/m1/s1

> <INCHI_KEY>
InChIKey=YODXEQNROKSLLQ-GMSGAONNSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
23.61255283561889

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
272.077262221

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H11F3N2O2

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
1.7177721240000001

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MASS>
272.2231

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.063171857374794

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.04897593502933

> <JCHEM_PKA_STRONGEST_BASIC>
-3.065096609171502

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
62.9861

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.40e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R)-2-cyano-3-hydroxy-N-[4-(trifluoromethyl)phenyl]butanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03805

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Antiproliferative Agent A771726

$$$$