Mrv1652305311723012D          

 34 36  0  0  0  0            999 V2000
   -3.9217   -0.8970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9230   -1.7246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2097   -2.1374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.7240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4937   -0.8929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2118   -0.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6380   -2.1361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3521   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0568   -2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2317   -2.8452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7845   -0.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0675   -0.8904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556   -0.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3592    0.3507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0808    0.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7899    0.3418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3524    0.7676    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0696    0.3597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3473    1.5928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0592    2.0099    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3696    2.0009    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3425    2.4214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866   -0.0482    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7865   -0.8732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -1.2857    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2155   -0.8732    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2156   -0.0482    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5011    0.3642    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9302    0.3641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012   -2.1107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    1.1892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9301   -1.2857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -2.5245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  6  1  1  0  0  0  0
  5  6  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  2  0  0  0  0
  5 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 16 11  1  0  0  0  0
 15 16  2  0  0  0  0
 14 17  1  0  0  0  0
 17 19  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 22  1  0  0  0  0
 17 18  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 23 24  1  0  0  0  0
 25 30  1  1  0  0  0
 23 18  1  1  0  0  0
 28 31  1  6  0  0  0
 27 29  1  1  0  0  0
 26 32  1  6  0  0  0
 30 34  2  0  0  0  0
 30 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01471

> <DATABASE_NAME>
drugbank

> <SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C21H21F3O9S/c1-34(30,31)13-8-6-11(7-9-13)10-2-4-12(5-3-10)18(21(22,23)24)33-20-16(27)14(25)15(26)17(32-20)19(28)29/h2-9,14-18,20,25-27H,1H3,(H,28,29)/t14-,15-,16+,17-,18-,20-/m0/s1

> <INCHI_KEY>
ARJFPVWOMJKCQD-DOZWFGMRSA-N

> <FORMULA>
C21H21F3O9S

> <MOLECULAR_WEIGHT>
506.45

> <EXACT_MASS>
506.085837919

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
46.396398668437655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethoxy]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.257732152333333

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.226644944109989

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.7309080194145197

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6865118393359264

> <JCHEM_POLAR_SURFACE_AREA>
150.59

> <JCHEM_REFRACTIVITY>
109.41470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.45e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[(1S)-2,2,2-trifluoro-1-{4'-methanesulfonyl-[1,1'-biphenyl]-4-yl}ethoxy]oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01471

> <NAME>
M9 (Odanacatib)

> <UNII>
J9R5BNL6KX

$$$$