Mrv1718001231811472D          

 12 12  0  0  0  0            999 V2000
    0.7145    0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000   -0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    0.8251    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4290    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290   -0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  6  0  0  0
  2  3  1  0  0  0  0
  2  8  1  6  0  0  0
  3  4  1  0  0  0  0
  3  9  1  6  0  0  0
  4  5  1  0  0  0  0
  4 10  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  6  0  0  0
  6 12  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET01491

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-

> <INCHI_KEY>
CDAISMWEOUEBRE-GPIVLXJGSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.141745963720343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3r,4S,5S,6s)-cyclohexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.782009652

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.908097249605351

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.285497953856298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645759838065448

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
35.77499999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-inositol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01491

> <NAME>
Inositol

$$$$