10953859
  -OEChem-07051818473D

 23 23  0     1  0  0  0  0  0999 V2000
   -0.4273    1.3089   -0.4132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338   -1.6003   -1.1297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7909    0.2780    1.2601 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831   -1.4155    0.6222 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6974    0.4664   -0.1633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0105    0.1512    0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0753   -0.9142    0.0922 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3266   -0.0748   -0.0377 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4002   -0.2305   -0.0763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8172    1.1636   -0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4009    0.8672    0.2674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0325    0.4339    1.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1073   -1.6432    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1406   -0.5619   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -0.4439   -1.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676    1.0401   -1.8420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3454    2.0787   -0.4728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.8165   -0.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4567    1.0300    1.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5683   -2.2232   -1.2636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544    0.8692    1.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7300   -1.2322    1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    0.3517   -1.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  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  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  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 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14474

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O5/c7-1-3(8)6-5(10)4(9)2-11-6/h3-10H,1-2H2/t3-,4+,5-,6-/m1/s1

> <INCHI_KEY>
JNYAEWCLZODPBN-JGWLITMVSA-N

> <FORMULA>
C6H12O5

> <MOLECULAR_WEIGHT>
164.157

> <EXACT_MASS>
164.068473486

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
15.412771695489235

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4S)-2-[(1R)-1,2-dihydroxyethyl]oxolane-3,4-diol

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.5683152763333332

> <ALOGPS_LOGS>
0.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.475437419011644

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.749265019598681

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9744307855221006

> <JCHEM_POLAR_SURFACE_AREA>
90.15

> <JCHEM_REFRACTIVITY>
34.893499999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.06e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,4-dianhydrosorbitol

> <JCHEM_VEBER_RULE>
0

$$$$