Mrv1652305052017412D          

 12 12  0  0  0  0            999 V2000
   -2.2991    0.6687    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0136    0.2562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0136   -0.5688    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2991   -0.9812    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5846   -0.5688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5846    0.2562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2991    1.4937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280    0.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701    0.6687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8701   -0.9813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2991   -1.8062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -0.9813    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
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  8  1  6  0  0  0
  1  7  1  6  0  0  0
  6  9  1  6  0  0  0
  5 10  1  6  0  0  0
  4 11  1  1  0  0  0
  3 12  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0109686

> <DATABASE_NAME>
bmdb

> <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-OQYPVSDDSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.01911998478605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3S,4R,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>
allo-inositol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109686

> <GENERIC_NAME>
allo-Inositol

$$$$