TF1
  Mrv0541 02241214122D          

 29 30  0  0  0  0            999 V2000
    1.0976    0.0225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0976   -0.8025    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3831    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    1.2600    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5265    0.0225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3831   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.0225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8121    2.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    1.2600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    1.2600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314   -0.8025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8121    2.9100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9871    2.0850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371    2.0850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0458   -2.0400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748   -1.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4748    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892    0.0225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9037    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6182    0.8475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6033   -0.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3314    0.6065    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
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  1  0  0  0
  3 28  1  6  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  1  0  0  0
  5 12  1  1  0  0  0
  7 13  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  6  0  0  0
  9 29  1  1  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08608

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(C)CN(C(=O)[C@@](C)(O)C(F)(F)F)[C@@]([H])(C)CN1C(=O)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H20F3N3O3/c1-11-10-24(16(26)17(3,27)18(19,20)21)12(2)9-23(11)15(25)14-6-4-13(8-22)5-7-14/h4-7,11-12,27H,9-10H2,1-3H3/t11-,12+,17-/m1/s1

> <INCHI_KEY>
IWFSHKKFDSWNLZ-BWACUDIHSA-N

> <FORMULA>
C18H20F3N3O3

> <MOLECULAR_WEIGHT>
383.3649

> <EXACT_MASS>
383.145676136

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0028381935049056504

> <JCHEM_AVERAGE_POLARIZABILITY>
36.07117405643286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2R,5S)-2,5-dimethyl-4-[(2R)-3,3,3-trifluoro-2-hydroxy-2-methylpropanoyl]piperazine-1-carbonyl]benzonitrile

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.817068760666668

> <ALOGPS_LOGS>
-4.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.545722306593756

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0630144501328231

> <JCHEM_POLAR_SURFACE_AREA>
84.64000000000001

> <JCHEM_REFRACTIVITY>
91.42120000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08608

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-({(2R,5S)-2,5-DIMETHYL-4-[(2R)-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANOYL]PIPERAZIN-1-YL}CARBONYL)BENZONITRILE

$$$$