Mrv1652305301718382D          

 36 38  0  0  0  0            999 V2000
   -3.9190   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9203   -1.7239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2073   -2.1367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4881   -1.7233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.8922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6353   -2.1353    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3492   -1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0541   -2.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2291   -2.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7821   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0653   -0.8897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -0.4743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3571    0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    0.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7875    0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.7683    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    0.3604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7836    0.7773    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5007    0.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2125    0.7863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059   -0.4555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9296    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5318   -0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3566   -0.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3492    1.2204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3496    1.5934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7784    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    2.0104    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.0014    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3448    2.4219    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4851    2.8443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2073    1.6112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2002    2.4403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
 17 18  1  0  0  0  0
  7  9  2  0  0  0  0
 18 19  1  0  0  0  0
  4  5  1  0  0  0  0
 19 20  1  0  0  0  0
  7 10  2  0  0  0  0
 20 21  1  0  0  0  0
  2  3  1  0  0  0  0
 20 22  2  0  0  0  0
  5  6  2  0  0  0  0
 21 23  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 23 25  1  0  0  0  0
 11 12  2  0  0  0  0
  6  1  1  0  0  0  0
 12 13  1  0  0  0  0
 23 26  1  0  0  0  0
  1  2  2  0  0  0  0
 26 27  3  0  0  0  0
 13 14  2  0  0  0  0
 17 28  1  1  0  0  0
  2  7  1  0  0  0  0
 19 29  1  1  0  0  0
 14 15  1  0  0  0  0
 28 30  1  0  0  0  0
  3  4  2  0  0  0  0
 28 31  1  0  0  0  0
 15 16  2  0  0  0  0
 28 32  1  0  0  0  0
 16 11  1  0  0  0  0
 29 33  1  0  0  0  0
  5 11  1  0  0  0  0
 33 34  1  0  0  0  0
  7  8  1  0  0  0  0
 33 35  1  0  0  0  0
 14 17  1  0  0  0  0
 33 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06670

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(F)C[C@H](N[C@@H](C1=CC=C(C=C1)C1=CC=C(C=C1)S(C)(=O)=O)C(F)(F)F)C(=O)NC1(CC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C25H27F4N3O3S/c1-23(2,26)14-20(22(33)32-24(15-30)12-13-24)31-21(25(27,28)29)18-6-4-16(5-7-18)17-8-10-19(11-9-17)36(3,34)35/h4-11,20-21,31H,12-14H2,1-3H3,(H,32,33)/t20-,21-/m0/s1

> <INCHI_KEY>
FWIVDMJALNEADT-SFTDATJTSA-N

> <FORMULA>
C25H27F4N3O3S

> <MOLECULAR_WEIGHT>
525.56

> <EXACT_MASS>
525.170925567

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.35050526621892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamide

> <ALOGPS_LOGP>
4.04

> <JCHEM_LOGP>
3.3284099596666668

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.698777809240557

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.115386876562967

> <JCHEM_PKA_STRONGEST_BASIC>
3.2458245192337905

> <JCHEM_POLAR_SURFACE_AREA>
99.06

> <JCHEM_REFRACTIVITY>
126.95240000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
odanacatib

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06670

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Odanacatib

> <SYNONYMS>
Odanacatib

$$$$