108223
  -OEChem-10051721303D

 23 22  0     1  0  0  0  0  0999 V2000
   -0.4234    1.4845    0.6737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0928   -0.8134    1.1214 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9846   -1.6396   -0.4753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    0.7542   -0.7953 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1589    0.1842    0.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5883    0.3291   -0.1587 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7814   -0.3735   -0.2085 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7465   -0.5254    0.3867 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9237    0.5340   -0.6609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0557    0.2558    0.4940 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2430   -0.1897   -0.5513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226    0.6789   -1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7291   -1.2665   -0.8408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4959   -0.9123    1.3811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7858    0.8489   -1.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9978    1.4314   -0.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9709    1.1018    1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8751   -0.3867    0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3750    1.1862    1.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -0.0283    1.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6863   -2.1789   -0.0723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3498   -1.0894   -1.1814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4758   -0.0099   -1.3924 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 19  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 23  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  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 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08831

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h2,4-6,8-11H,1,3H2/t4-,5-,6+/m1/s1

> <INCHI_KEY>
VRYALKFFQXWPIH-PBXRRBTRSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.471398468757869

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5R)-3,4,5,6-tetrahydroxyhexanal

> <ALOGPS_LOGP>
-1.95

> <JCHEM_LOGP>
-2.8532021023333334

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.840148047858563

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.838305625722821

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9741550015324414

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
36.0074

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
deoxyglucose

> <JCHEM_VEBER_RULE>
0

$$$$