Mrv1652306231722402D          

 28 27  0  0  1  0            999 V2000
   -2.0329   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9059   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5395   -2.0625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2539   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -2.0625    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -2.7770    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9849   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -3.7125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.4270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   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
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
  9 22  1  1  0  0  0
  8 23  1  1  0  0  0
  7 24  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13334

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H22O14S4/c1-25(13,14)21-5-7(23-27(3,17)18)9(11)10(12)8(24-28(4,19)20)6-22-26(2,15)16/h7-12H,5-6H2,1-4H3/t7-,8-,9-,10-/m1/s1

> <INCHI_KEY>
UUVIQYKKKBJYJT-ZYUZMQFOSA-N

> <FORMULA>
C10H22O14S4

> <MOLECULAR_WEIGHT>
494.51

> <EXACT_MASS>
493.989240084

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
42.70236856088415

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-3,4-dihydroxy-1,5,6-tris(methanesulfonyloxy)hexan-2-yl methanesulfonate

> <ALOGPS_LOGP>
-1.59

> <JCHEM_LOGP>
-3.985361959333333

> <ALOGPS_LOGS>
-2.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.120229360679613

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69545840433344

> <JCHEM_PKA_STRONGEST_BASIC>
-3.675135973841128

> <JCHEM_POLAR_SURFACE_AREA>
213.93999999999997

> <JCHEM_REFRACTIVITY>
89.41359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mannosulfan

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13334

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Mannosulfan

> <SYNONYMS>
Mannosulfan

$$$$