107526
  -OEChem-10051719443D

 24 23  0     1  0  0  0  0  0999 V2000
   -0.0176   -1.3519    0.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    1.2088    1.5932 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2500    1.3308   -0.6092 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3144    0.6445   -1.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0906   -0.6031    0.0767 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0659   -1.5079   -0.1142 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3471   -0.0924   -0.2555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6452    0.9954    0.1914 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8171    0.1651    0.1072 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1330    0.7333   -0.0781 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7599   -0.9702   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6498   -0.5525    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2588   -0.2053   -1.3428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3684    1.9299   -0.3117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9339    0.3780    1.1755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    1.5554    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7491   -1.1463   -1.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5135   -1.9050    0.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1537   -1.3078    1.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6653    0.3906    2.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6519   -0.5851    1.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1591    1.1487   -1.5602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2715    0.6141   -1.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1126   -0.4767    1.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  8  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 12  2  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 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01914

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,3-6,8-12H,2H2/t3-,4+,5+,6+/m0/s1

> <INCHI_KEY>
GZCGUPFRVQAUEE-SLPGGIOYSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.891872737735616e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
16.233020926173953

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

> <ALOGPS_LOGP>
-2.41

> <JCHEM_LOGP>
-3.5683605629999993

> <ALOGPS_LOGS>
0.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.072469985141604

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.261226271016959

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974219876255926

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
37.3456

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.61e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$