Mrv0541 07241320172D          

 11 11  0  0  0  0            999 V2000
   -0.7661    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4805    2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.4805    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7661    1.6500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0516    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0516    2.8875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.1950    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9095    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7661    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6629    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  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
  2  7  1  1  0  0  0
  7  8  1  0  0  0  0
  3  9  1  6  0  0  0
  4 10  1  1  0  0  0
  6 11  1  4  0  0  0
M  END
> <DATABASE_ID>
DB08831

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@H]1OC(O)C[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C6H12O5/c7-2-4-6(10)3(8)1-5(9)11-4/h3-10H,1-2H2/t3-,4-,5?,6+/s2

> <INCHI_KEY>
InChIKey=PMMURAAUARKVCB-PHUJZJCSNA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
15.289794220314045

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
164.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C6H12O5

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.54

> <JCHEM_LOGP>
-2.031901155

> <ALOGPS_LOGS>
0.78

> <JCHEM_MASS>
164.1565

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.16834609748678

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.294304229799053

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9809323333536977

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.412699999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.84e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-deoxy-D-glucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08831

> <DRUG_GROUPS>
experimental; investigational

> <GENERIC_NAME>
2-deoxyglucose

> <SYNONYMS>
2-Deoxy-D-glucose

$$$$