6992107
  -OEChem-10051719573D

 24 24  0     1  0  0  0  0  0999 V2000
    0.6598   -1.1238    0.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3304    2.3000   -0.4019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1160    0.6712    1.1526 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4062    1.4666   -0.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7387   -1.3886   -0.4484 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7661   -1.0642   -0.9342 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0619    1.1246    0.3071 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0951    0.1085    0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3349    0.5561   -0.3197 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6746   -0.7997    0.2913 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4660   -1.7235    0.2699 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7149   -0.1272   -1.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2878    1.4444    1.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2376    0.4916   -1.4100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0189   -0.6662    1.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -2.6450    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2161   -2.0431   -0.7479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1490    0.7955   -1.4682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9955   -0.5203   -1.7924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4278    2.9090   -0.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    1.0872    1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1833    1.1539   -0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5304   -0.8405   -0.3160 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1508   -1.1948   -1.8176 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5 10  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 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 11 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>
DB02561

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-2-6(11)5(10)4(9)3(8)1-12-6/h3-5,7-11H,1-2H2/t3-,4+,5-,6-/m0/s1

> <INCHI_KEY>
LKDRXBCSQODPBY-FSIIMWSLSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005142419672878959

> <JCHEM_AVERAGE_POLARIZABILITY>
16.018328196964838

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.51

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.643871080491374

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.291030669254257

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4507041699458845

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.19e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$