Mrv1652312081619472D          

 13 11  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 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
   -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
    4.8578    0.0000    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
M  END
> <DATABASE_ID>
DBSALT001507

> <DATABASE_NAME>
drugbank

> <SMILES>
O.OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6.H2O/c7-1-3(9)5(11)6(12)4(10)2-8;/h1,3-6,8-12H,2H2;1H2/t3-,4+,5+,6+;/m0./s1

> <INCHI_KEY>
SPFMQWBKVUQXJV-BTVCFUMJSA-N

> <FORMULA>
C6H14O7

> <MOLECULAR_WEIGHT>
198.171

> <EXACT_MASS>
198.073952791

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
16.139946843250545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal hydrate

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.5683605629999993

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.074417074125122

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.256455078919489

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974219876255926

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.3456

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-glucose hydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001507

> <NAME>
D-glucose monohydrate

> <DRUG_DRUGBANK_ID>
DB01914

> <DRUG_NAME>
D-glucose

> <CAS_NUMBER>
77938-63-7

> <UNII>
LX22YL083G

$$$$