Mrv1652310201623202D          

 20 19  0  0  1  0            999 V2000
   -2.3349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6204    0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2079    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 10 17  1  1  0  0  0
  9 18  1  6  0  0  0
  8 19  1  6  0  0  0
  7 20  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12097

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB12097

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Mannitol busulfan

$$$$