D3E
  Mrv0541 02241213322D          

 33 36  0  0  0  0            999 V2000
    4.6241   -2.0081    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9096   -1.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3221   -0.8811    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -2.3100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1952   -1.1831    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6077   -0.4686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7827   -1.8975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662   -1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0517    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7662    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4807    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3373    1.2919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772    0.0544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3772   -0.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0353   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7897   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    0.4669    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8061    0.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    0.4669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5206    1.2919    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8061    1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917    1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    1.2919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    1.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6640    2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9495    2.9419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2351    2.5294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0263    1.0000    0.0000 H   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  1  6  0  0  0
  5  7  1  6  0  0  0
  5  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 12 13  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 20 16  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 32  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 26  1  1  0  0  0
 23 33  1  6  0  0  0
 24 25  1  0  0  0  0
 26 27  2  0  0  0  0
 26 31  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07619

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(CC[C@@]([H])(CC1)C1=CC=CN=C1)N(C1CC1)C(=O)C1=CC=C(C=C1)[C@](C)(O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C24H27F3N2O2/c1-23(31,24(25,26)27)19-8-4-17(5-9-19)22(30)29(21-12-13-21)20-10-6-16(7-11-20)18-3-2-14-28-15-18/h2-5,8-9,14-16,20-21,31H,6-7,10-13H2,1H3/t16-,20-,23-/m0/s1

> <INCHI_KEY>
FLRYWTWLHWACRP-GRWTVWFQSA-N

> <FORMULA>
C24H27F3N2O2

> <MOLECULAR_WEIGHT>
432.4786

> <EXACT_MASS>
432.202462733

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.02991273396899555

> <JCHEM_AVERAGE_POLARIZABILITY>
43.87912877076009

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-N-[(1r,4r)-4-(pyridin-3-yl)cyclohexyl]-4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]benzamide

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
4.26731416

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.692678048351704

> <JCHEM_PKA_STRONGEST_BASIC>
5.492071721566302

> <JCHEM_POLAR_SURFACE_AREA>
53.43

> <JCHEM_REFRACTIVITY>
112.21629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07619

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-N-(trans-4-pyridin-3-ylcyclohexyl)-4-[(1S)-2,2,2-trifluoro-1-hydroxy-1-methylethyl]benzamide

$$$$