Mrv0541 02231215482D          

 55 56  0  0  1  0            999 V2000
    0.9879   -2.6222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7330   -1.8376    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5176   -1.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0517   -2.0925    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4780   -1.0529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0300   -0.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7751    0.3448    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0319    0.5163    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868    1.3009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0938    1.4724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6458    0.8593    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1978    1.4724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048    1.3009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568    1.9140    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9437    2.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699    1.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1089    2.5271    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9784    0.3744    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2333   -0.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7484   -1.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0839   -1.8313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5990   -2.4987    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2665   -2.9837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1856   -2.2438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1141   -3.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0583   -0.4102    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5432   -1.0776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2077   -1.8313    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9613   -2.1669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4540   -1.4958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8721   -2.5850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132    0.3744    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0979    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7110    0.0773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.5358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3241   -0.4747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2630    0.6904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2652    1.9140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0103    2.6986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7967    2.8702    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6252    3.6771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9682    2.0632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6037    3.0417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0722    1.7425    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6242    2.3556    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    2.1840    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2597    1.3771    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6027    2.9910    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    2.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3271    0.9579    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1341    0.7863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    0.0017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1737    0.2567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6440   -0.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044   -0.2532    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
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 11 10  1  1  0  0  0
 11 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  2  0  0  0  0
 19 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 28 31  2  0  0  0  0
 26 32  1  0  0  0  0
 11 32  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 37  2  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  6  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  2  0  0  0  0
 40 43  2  0  0  0  0
 38 44  1  0  0  0  0
 44 45  1  1  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 46 49  2  0  0  0  0
 44 50  1  0  0  0  0
  7 50  1  0  0  0  0
 50 51  1  1  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 52 54  2  0  0  0  0
 52 55  2  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>
InChIKey=WEPNHBQBLCNOBB-FZJVNAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
73.06801154271774

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_EXACT_MASS>
981.770727994

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C12H22O35S8

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2S,3R,4R,5R)-4-(sulfooxy)-2,5-bis[(sulfooxy)methyl]-5-{[(2R,3R,4S,5S,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_MASS>
982.802

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-8

> <JCHEM_PKA>
-3.043797098617551

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.418786192343034

> <JCHEM_POLAR_SURFACE_AREA>
536.4900000000001

> <JCHEM_REFRACTIVITY>
148.70850000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sucrose octasulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01901

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sucrose Octasulfate

$$$$