Mrv1718007051818472D          

 15 15  0  0  0  0            999 V2000
   -0.0366   -1.4241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926    0.7816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3721   -0.6704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5252    1.2665    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1422    0.7816    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1127   -0.0029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5215   -2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -0.5841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5252    2.0915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9268    1.0365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9377   -0.0029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4482   -0.7566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2098    1.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7255    0.1982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5976    0.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  5  6  1  0  0  0  0
  7  1  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  6  0  0  0
 11  2  1  0  0  0  0
  6 11  1  6  0  0  0
  3 12  1  6  0  0  0
  4 13  1  6  0  0  0
  5 14  1  1  0  0  0
  6 15  1  1  0  0  0
M  END
> <DATABASE_ID>
DB14474

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB14474

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Sorbitan

> <SYNONYMS>
1,4-Sorbitan

$$$$