Mrv1652305311723332D          

 38 40  0  0  0  0            999 V2000
   -3.9191   -0.8963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9204   -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
   -3.2094   -0.4834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6355   -2.1354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3494   -1.7217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0542   -2.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2292   -2.8443    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -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
   -0.3570    0.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0785    0.7602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7876    0.3425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3547    0.7682    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
    1.7837    0.7772    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
    3.2126    0.7862    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
    3.9297    0.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5319   -0.3441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -0.3274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6396    0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    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
    1.7785    1.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    2.0105    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.0015    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    2.0194    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
    3.2003    2.4403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681    3.2524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1970    3.2613    0.0000 O   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
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  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
 34 38  2  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01475

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]C(=O)C(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/C25H25F4N3O4S/c1-23(26,15-33)13-20(22(34)32-24(14-30)11-12-24)31-21(25(27,28)29)18-5-3-16(4-6-18)17-7-9-19(10-8-17)37(2,35)36/h3-10,15,20-21,31H,11-13H2,1-2H3,(H,32,34)/t20-,21-,23?/m0/s1

> <INCHI_KEY>
HJVPPQGUHTYYIX-MMBKUXRPSA-N

> <FORMULA>
C25H25F4N3O4S

> <MOLECULAR_WEIGHT>
539.55

> <EXACT_MASS>
539.150190123

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
50.300002133037346

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-5-oxo-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamide

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
2.5953474963333347

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.69877780898465

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.0042610929908

> <JCHEM_PKA_STRONGEST_BASIC>
2.953490192126262

> <JCHEM_POLAR_SURFACE_AREA>
116.13

> <JCHEM_REFRACTIVITY>
127.5132

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-(1-cyanocyclopropyl)-4-fluoro-4-methyl-5-oxo-2-{[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethyl]amino}pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01475

> <NAME>
M7-B (Odanacatib)

$$$$