Mrv0541 02231216102D          

 12 13  0  0  1  0            999 V2000
   -0.7612   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0638   -1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2382   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6197    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6197   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1908   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  1  0  0  0
M  END
> <DATABASE_ID>
DB02394

> <DATABASE_NAME>
drugbank

> <SMILES>
OC[C@]12O[C@H]1C[C@H](O)[C@@H](O)[C@H]2O

> <INCHI_IDENTIFIER>
InChI=1S/C7H12O5/c8-2-7-4(12-7)1-3(9)5(10)6(7)11/h3-6,8-11H,1-2H2/t3-,4-,5+,6+,7-/m0/s1

> <INCHI_KEY>
InChIKey=BDIDRHMZXLEMIZ-TYDWOXHJSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
16.348091929906136

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_EXACT_MASS>
176.068473494

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C7H12O5

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S,6S)-1-(hydroxymethyl)-7-oxabicyclo[4.1.0]heptane-2,3,4-triol

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.696344697

> <ALOGPS_LOGS>
0.82

> <JCHEM_MASS>
176.1672

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.763373199602896

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.626411824291669

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1488620585769755

> <JCHEM_POLAR_SURFACE_AREA>
93.45

> <JCHEM_REFRACTIVITY>
37.3497

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
oxiranpseudoglucose

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02394

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Oxiranpseudoglucose

$$$$