Mrv1909 02132015542D          

 11 10  0  0  0  0            999 V2000
    2.1436   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291    0.2063    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4291    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2061    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1437   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02399

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O5/c1-3(8)5(10)6(11)4(9)2-7/h3-11H,2H2,1H3/t3-,4-,5-,6-/m0/s1

> <INCHI_KEY>
SKCKOFZKJLZSFA-BXKVDMCESA-N

> <FORMULA>
C6H14O5

> <MOLECULAR_WEIGHT>
166.1724

> <EXACT_MASS>
166.084123558

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.2881616075124064e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
16.24725050306355

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.25

> <JCHEM_LOGP>
-2.683108882

> <ALOGPS_LOGS>
0.46

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.642051755496475

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.69525446645461

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742106409022417

> <JCHEM_POLAR_SURFACE_AREA>
101.15

> <JCHEM_REFRACTIVITY>
36.859899999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.76e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-oxo-4-thiomethylbutyric acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02399

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02796

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Rhamnitol

> <SYNONYMS>
(2S,3S,4S,5S)-hexane-1,2,3,4,5-pentol; 1-deoxy-L-mannitol; 6-deoxy-L-mannitol

$$$$