Mrv1902 03041918232D          

 13 12  0  0  0  0            999 V2000
    0.7145   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.8563    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000   -0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674   -0.9040    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  9  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  6  0  0  0
M  END
> <DATABASE_ID>
DBSALT002844

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H13NO5.ClH/c7-3-5(10)4(9)2(1-8)12-6(3)11;/h2-6,8-11H,1,7H2;1H/t2-,3-,4-,5-,6?;/m1./s1

> <INCHI_KEY>
QKPLRMLTKYXDST-NSEZLWDYSA-N

> <FORMULA>
C6H14ClNO5

> <MOLECULAR_WEIGHT>
215.63

> <EXACT_MASS>
215.0560503

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.87098422014048

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol hydrochloride

> <ALOGPS_LOGP>
-2.73

> <JCHEM_LOGP>
-3.0394210146666665

> <ALOGPS_LOGS>
0.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.974072372694078

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.726975176724002

> <JCHEM_PKA_STRONGEST_BASIC>
8.229727434444008

> <JCHEM_POLAR_SURFACE_AREA>
116.17

> <JCHEM_REFRACTIVITY>
37.58090000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R,2S,3aS,3bR,5aS,7S,8S,9aS,9bS,11aS)-1,7-bis(acetyloxy)-9a,11a-dimethyl-8-(1-methylpiperidin-1-ium-1-yl)-tetradecahydro-1H-cyclopenta[a]phenanthren-2-yl]-1-methylpiperidin-1-ium dibromide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002844

> <NAME>
Glucosamine hydrochloride

> <DRUG_DRUGBANK_ID>
DB01296

> <DRUG_NAME>
Glucosamine

> <CAS_NUMBER>
66-84-2

> <UNII>
750W5330FY

$$$$