Mrv1909 03162219142D          

 17 16  0  0  1  0            999 V2000
   -0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0717    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3572    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3572    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5006    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  6  7  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  2  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
 13  1  1  0  0  0  0
  7 13  1  0  0  0  0
  4 14  1  1  0  0  0
  5 15  1  6  0  0  0
  6 16  1  6  0  0  0
  7 17  1  6  0  0  0
M  END
> <DATABASE_ID>
DB16765

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-13-7(5(11)3-9)6(12)4(10)2-8/h3-8,10-12H,2H2,1H3/t4-,5+,6-,7-/m1/s1

> <INCHI_KEY>
RMTFNDVZYPHUEF-XZBKPIIZSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.183

> <EXACT_MASS>
194.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001467006240192432

> <JCHEM_AVERAGE_POLARIZABILITY>
18.092221989426847

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,4,5,6-tetrahydroxy-3-methoxyhexanal

> <ALOGPS_LOGP>
-2.07

> <JCHEM_LOGP>
-2.9252340593333335

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.081527864830496

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.345031204121417

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742258239770303

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
42.096799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-O-methyl-D-glucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16765

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-O-Methyl-d-glucose

> <SYNONYMS>
3-Methyl-D-glucose; 3-Methylglucose; 3-O-Methylglucose; Methylglucose; O(3)-methyl-D-glucose

$$$$