Mrv1718006201817002D          

 55 56  0  0  0  0            999 V2000
    0.5998    0.3926    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9556   -0.8120    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8535   -0.4023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2094   -0.4023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6287   -0.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6680   -0.4023    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2094    0.4316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6579   -2.1093    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0043   -1.0900    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -1.6410    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9412   -1.9386    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479   -0.4267    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    1.9436    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    0.7242    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    2.0849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2924    0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2584    0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9508    0.3730    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6287    0.4023    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9556    0.8413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556   -1.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5998    1.9143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5120   -1.1582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -0.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310   -0.8266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1411   -1.0704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3217    2.3337    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310    0.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3701    0.3438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3310    1.6606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2823   -1.7581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -1.9386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3651   -1.7045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0484   -1.8655    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7503   -0.8656    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    2.3191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    0.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9313    1.6753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -0.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359   -1.0900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -2.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3018   -2.4897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1317   -1.9240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5071   -2.4069    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7991    0.0072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0479    0.3730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5755   -2.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4045   -2.6506    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1113    1.5582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7991    1.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7214    1.5728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6287    2.8897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9556    2.5873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0239    1.1777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  4  1  0  0  0  0
  3  1  1  0  0  0  0
  4  7  1  0  0  0  0
  5 19  1  0  0  0  0
  6  3  1  0  0  0  0
  7 17  1  6  0  0  0
  8 21  1  0  0  0  0
  9 26  1  0  0  0  0
 10 24  1  0  0  0  0
 11 23  1  0  0  0  0
 12 25  1  0  0  0  0
 13 27  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16  1  1  0  0  0  0
  1 17  1  6  0  0  0
 18 16  1  0  0  0  0
 19 20  1  0  0  0  0
 20  7  1  0  0  0  0
  2 21  1  1  0  0  0
  1 22  1  1  0  0  0
  3 23  1  6  0  0  0
  4 24  1  6  0  0  0
  5 25  1  6  0  0  0
  6 26  1  1  0  0  0
 27 22  1  0  0  0  0
 19 28  1  1  0  0  0
 18 29  1  6  0  0  0
 30 29  1  0  0  0  0
 31 28  1  0  0  0  0
 32  9  1  0  0  0  0
 33 11  1  0  0  0  0
 34  8  1  0  0  0  0
 35 10  1  0  0  0  0
 36 12  1  0  0  0  0
 37 13  1  0  0  0  0
 38 14  1  0  0  0  0
 39 15  1  0  0  0  0
 40  9  2  0  0  0  0
 41  9  2  0  0  0  0
 42  8  2  0  0  0  0
 43  8  2  0  0  0  0
 44 10  2  0  0  0  0
 45 10  2  0  0  0  0
 46 12  2  0  0  0  0
 47 12  2  0  0  0  0
 48 11  2  0  0  0  0
 49 11  2  0  0  0  0
 50 14  2  0  0  0  0
 51 14  2  0  0  0  0
 52 13  2  0  0  0  0
 53 15  2  0  0  0  0
 54 15  2  0  0  0  0
 55 13  2  0  0  0  0
 18  6  1  0  0  0  0
  5  2  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01901

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(=O)(=O)OC[C@H]1O[C@@](COS(O)(=O)=O)(O[C@H]2O[C@H](COS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@H](OS(O)(=O)=O)[C@H]2OS(O)(=O)=O)[C@@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O35S8/c13-48(14,15)37-1-4-6(43-51(22,23)24)8(45-53(28,29)30)9(46-54(31,32)33)11(40-4)42-12(3-39-50(19,20)21)10(47-55(34,35)36)7(44-52(25,26)27)5(41-12)2-38-49(16,17)18/h4-11H,1-3H2,(H,13,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)(H,25,26,27)(H,28,29,30)(H,31,32,33)(H,34,35,36)/t4-,5-,6-,7-,8+,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
WEPNHBQBLCNOBB-UGDNZRGBSA-N

> <FORMULA>
C12H22O35S8

> <MOLECULAR_WEIGHT>
982.802

> <EXACT_MASS>
981.770727994

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_POLARIZABILITY>
72.46689716075102

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3R,4S,5S)-4-(sulfooxy)-2,5-bis[(sulfooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfooxy)-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl]oxidanesulfonic acid

> <ALOGPS_LOGP>
-1.85

> <JCHEM_LOGP>
-4.088948819666666

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
-3.043797098617552

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.418786192343034

> <JCHEM_POLAR_SURFACE_AREA>
536.49

> <JCHEM_REFRACTIVITY>
148.7085000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3R,4S,5S)-4-(sulfooxy)-2,5-bis[(sulfooxy)methyl]-5-{[(2R,3R,4S,5R,6R)-3,4,5-tris(sulfooxy)-6-[(sulfooxy)methyl]oxan-2-yl]oxy}oxolan-3-yl]oxidanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01901

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sucrosofate

> <SYNONYMS>
Sucrose octasulfate; Sucrosofate

> <SALTS>
Sucrosofate potassium

$$$$