Mrv0541 05031423382D          

 14 14  0  0  1  0            999 V2000
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  6  0  0  0
  4  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  5  1  0  0  0  0
  4  7  1  6  0  0  0
  5  8  1  1  0  0  0
  6  9  1  1  0  0  0
 10  3  1  0  0  0  0
 10  6  1  0  0  0  0
  3 11  1  1  0  0  0
  4 12  1  1  0  0  0
  5 13  1  6  0  0  0
  6 14  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02590

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O4/c1-3-4(7)2-5(8)6(9)10-3/h3-9H,2H2,1H3/t3-,4-,5-,6+/m1/s1

> <INCHI_KEY>
KYPWIZMAJMNPMJ-KAZBKCHUSA-N

> <FORMULA>
C6H12O4

> <MOLECULAR_WEIGHT>
148.1571

> <EXACT_MASS>
148.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.6995895527825866e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
14.320960426754022

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,5R,6R)-6-methyloxane-2,3,5-triol

> <ALOGPS_LOGP>
-1.73

> <JCHEM_LOGP>
-1.1953345703333336

> <ALOGPS_LOGS>
0.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.86966577993596

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.43374602682118

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1878166539529

> <JCHEM_POLAR_SURFACE_AREA>
69.92

> <JCHEM_REFRACTIVITY>
33.282599999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02590

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00394

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Abequose

> <SYNONYMS>
3,6-dideoxy-α-D-xylo-hexopyranose; alpha-abequopyranose; α-abequopyranose

$$$$