439553
  -OEChem-10051720303D

 24 24  0     1  0  0  0  0  0999 V2000
   -0.0946    0.9860    0.3329 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2612   -2.2680   -0.4107 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2283    0.2492   -1.4613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -2.2179    0.5614 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6102    1.8912    0.2930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6570    2.1087    0.0045 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590   -1.2649    0.2958 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0119    0.1494   -0.0529 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8992   -1.2152   -0.1048 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2911    0.1819    0.3634 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2676    0.5751    0.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3519    0.8245   -0.5136 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6520   -1.4660    1.3707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0296   -1.3592   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6370    0.1734    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1149   -0.0781    0.4605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1069    0.5868    1.7746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2700    0.2301   -0.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9986    0.9557   -1.5416 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8310   -3.1179   -0.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7970   -0.4940   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5821   -2.0753    0.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7460    1.8799   -0.6700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    2.6238    0.0162 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  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 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 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  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>
DB04173

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

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

> <INCHI_KEY>
RFSUNEUAIZKAJO-AZGQCCRYSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0005214505332305419

> <JCHEM_AVERAGE_POLARIZABILITY>
16.29652890276801

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,5S)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.7279923957111

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.284334729790022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981428882582282

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$