122522140
  -OEChem-05021816593D

 24 24  0     1  0  0  0  0  0999 V2000
    0.6657   -1.1316   -0.0858 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6102    2.5198    0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1804    1.8742   -0.0591 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8673   -0.6333   -1.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -2.7753    0.2862 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3745   -0.6671   -0.0596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1466    1.2551   -0.1507 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2232    0.9581    0.4649 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1585    0.1708    0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6536   -0.4781    0.1674 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5519   -1.4481    0.5931 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4890    0.3554   -0.4776 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0571    1.3285   -1.2408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1842    1.1217    1.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3547    0.1969    1.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -0.7144    0.6522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3913   -1.3905    1.6770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9395    1.3259   -0.2483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599    0.2627   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7000    2.4699    1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0409    1.6571    0.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0031   -0.6188   -1.6838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4857   -3.3714    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2125   -0.5330   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2 20  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6 12  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 12 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02088

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/WQZGKKKJIJFFOK-CMDJPFJESA-N/SDF?record_type=3d

> <SMILES>
OCC1O[C@H](O)[C@H](O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2?,3?,4?,5-,6+/m1/s1

> <INCHI_KEY>
WQZGKKKJIJFFOK-CMDJPFJESA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.156

> <EXACT_MASS>
180.063388106

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.31687367622034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-2.932539218

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.687538461190869

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298101552080594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810792051782764

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
35.923399999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.82e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R)-6-(hydroxymethyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$