161658
  -OEChem-10051722553D

 24 23  0     1  0  0  0  0  0999 V2000
    0.6917    1.5934   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5397   -0.9559   -1.4009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9465   -1.2877    1.0082 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1554    0.9923    1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3243   -0.3051    0.0190 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1170   -0.5980    0.3876 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188    0.4993    0.1050 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6729   -0.3020   -0.1330 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9248   -0.2974   -0.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9937    0.4782   -0.0901 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1860    0.5448    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2134   -0.3618   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658    0.9363    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7180   -1.1000    0.6186 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9715   -0.8285   -0.9872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9797    1.3120   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2271    1.0129    1.1192 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2632    1.3250   -0.6322 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7880    1.2250   -1.7096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6130   -0.2780   -2.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2585   -0.7586   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147   -0.8257    1.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9189    1.5946    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3093   -0.6989   -0.8700 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>
DB12907

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GZCGUPFRVQAUEE-KVTDHHQDSA-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-/m1/s1

> <INCHI_KEY>
GZCGUPFRVQAUEE-KVTDHHQDSA-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>
16.235839215134067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,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

$$$$