142775
  -OEChem-10051722403D

 38 37  0     1  0  0  0  0  0999 V2000
    5.0652   -0.5825    0.1750 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0738   -0.5562   -0.2286 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978    1.7760    1.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    1.8617   -0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -0.4139   -1.9212 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3009   -0.6105    1.8699 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4907   -0.3776   -0.1977 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4950   -0.4035    0.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4630    0.4107    1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8226   -0.8128   -1.0384 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4728    0.5407   -1.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8226   -0.9139    0.9590 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7644    0.6799    0.1535 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7547    0.6887   -0.0871 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5975    0.7565   -1.1418 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5860    0.6296    1.2102 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1071    0.7932   -0.9146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    0.6792    0.9875 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8750   -2.1359    1.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9018   -2.0094   -1.2326 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0197   -0.2399    0.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0122   -0.1739   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3264    1.6402   -1.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108    1.4467    1.8857 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6293    0.7933   -1.8780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3989    1.6845   -0.3497 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6152    0.5769    1.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3915    1.6273    0.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9764    2.5964    0.4976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9769    2.6285   -0.2390 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4394   -0.2997   -2.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5824   -1.3312    1.2805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2088   -1.9987    1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4645   -2.8667    0.3122 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8598   -2.4597    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2420   -1.7832   -2.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4906   -2.8151   -0.6214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8918   -2.2876   -1.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  2  0  0  0  0
  1 10  2  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  2  0  0  0  0
  2 20  1  0  0  0  0
  3 13  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 15  1  0  0  0  0
  5 31  1  0  0  0  0
  6 16  1  0  0  0  0
  6 32  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12097

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ODOISJJCWUVNDJ-WCTZXXKLSA-N/SDF?record_type=3d

> <SMILES>
CS(=O)(=O)OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O10S2/c1-19(13,14)17-3-5(9)7(11)8(12)6(10)4-18-20(2,15)16/h5-12H,3-4H2,1-2H3/t5-,6-,7-,8-/m1/s1

> <INCHI_KEY>
ODOISJJCWUVNDJ-WCTZXXKLSA-N

> <FORMULA>
C8H18O10S2

> <MOLECULAR_WEIGHT>
338.34

> <EXACT_MASS>
338.034139128

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.22105062036633

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-(methanesulfonyloxy)hexyl methanesulfonate

> <ALOGPS_LOGP>
-1.58

> <JCHEM_LOGP>
-3.857690404

> <ALOGPS_LOGS>
-1.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.354346026780345

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.563408505957877

> <JCHEM_PKA_STRONGEST_BASIC>
-3.550933065714429

> <JCHEM_POLAR_SURFACE_AREA>
167.66

> <JCHEM_REFRACTIVITY>
63.9086

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-(methanesulfonyloxy)hexyl methanesulfonate

> <JCHEM_VEBER_RULE>
0

$$$$