Mrv1652312081619472D          

 29 26  0  0  1  0            999 V2000
   -1.7862    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7862   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5298    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2442   -0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9587    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6732   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3877    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.3313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.5063    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  5  8  1  1  0  0  0
  4  9  1  1  0  0  0
  3 10  1  1  0  0  0
  2 11  1  6  0  0  0
  1 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 17 20  1  1  0  0  0
 16 21  1  1  0  0  0
 15 22  1  1  0  0  0
 14 23  1  6  0  0  0
 13 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001596

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO.N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/2C6H13NO5.H2O4S/c2*7-3(1-8)5(11)6(12)4(10)2-9;1-5(2,3)4/h2*1,3-6,9-12H,2,7H2;(H2,1,2,3,4)/t2*3-,4+,5+,6+;/m00./s1

> <INCHI_KEY>
WLNBMPZUVDTASE-HXIISURNSA-N

> <FORMULA>
C12H28N2O14S

> <MOLECULAR_WEIGHT>
456.42

> <EXACT_MASS>
456.126124764

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
16.650771793019466

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
bis((2R,3R,4S,5R)-2-amino-3,4,5,6-tetrahydroxyhexanal); sulfuric acid

> <ALOGPS_LOGP>
-2.63

> <JCHEM_LOGP>
-3.6752423596666666

> <ALOGPS_LOGS>
0.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.78033624534519

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.772820453381328

> <JCHEM_PKA_STRONGEST_BASIC>
6.859450450471125

> <JCHEM_POLAR_SURFACE_AREA>
124.01000000000002

> <JCHEM_REFRACTIVITY>
39.003099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.95e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis(glucosamine sulfate); sulfuric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001596

> <NAME>
Glucosamine sulfate

> <DRUG_DRUGBANK_ID>
DB01296

> <DRUG_NAME>
Glucosamine

> <CAS_NUMBER>
14999-43-0

> <UNII>
1FW7WLR731

$$$$