Mrv1572004221603412D          

 18 16  0  0  1  0            999 V2000
    3.7125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -2.5559    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1414   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8559   -2.5559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5704   -2.1434    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849   -2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -1.3184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -3.3809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993   -2.1434    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.7138   -1.7309    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    4.4270   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559   -1.7309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704   -2.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  1  1  0  0  0  0
  2  8  1  1  0  0  0
  3  9  1  6  0  0  0
  4 10  1  6  0  0  0
  5 11  1  6  0  0  0
 12  6  2  0  0  0  0
 13  6  1  0  0  0  0
  2 15  1  1  0  0  0
  3 16  1  6  0  0  0
  4 17  1  6  0  0  0
  5 18  1  6  0  0  0
M  CHG  2  13  -1  14   1
M  END
> <DATABASE_ID>
DBSALT002440

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@](O)(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]([H])(O)C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7.Na/c7-1-2(8)3(9)4(10)5(11)6(12)13;/h2-5,7-11H,1H2,(H,12,13);/q;+1/p-1/t2-,3-,4+,5-;/m1./s1

> <INCHI_KEY>
UPMFZISCCZSDND-JJKGCWMISA-M

> <FORMULA>
C6H11NaO7

> <MOLECULAR_WEIGHT>
218.137

> <EXACT_MASS>
218.04024697

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.622220252937513

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoate

> <ALOGPS_LOGP>
-1.94

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724516

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
141.28

> <JCHEM_REFRACTIVITY>
49.10809999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium D-gluconate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002440

> <NAME>
Sodium gluconate

> <DRUG_DRUGBANK_ID>
DB13180

> <DRUG_NAME>
Gluconic Acid

> <CAS_NUMBER>
527-07-1

> <UNII>
R6Q3791S76

$$$$