Mrv1652310311723502D          

 12 12  0  0  1  0            999 V2000
    2.3011   -4.3036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -3.4786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -3.4852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -1.8220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8721   -1.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -1.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011   -3.4786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882   -3.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0172   -3.0661    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0172   -2.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5882   -2.2411    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3011   -1.8286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
  7  1  1  6  0  0  0
  8  2  1  6  0  0  0
  9  3  1  1  0  0  0
 10  4  1  6  0  0  0
 11  5  1  1  0  0  0
 12  6  1  1  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022804

> <DATABASE_NAME>
chemdb

> <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+/m1/s1

> <INCHI_KEY>
CDAISMWEOUEBRE-SHFUYGGZSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
15.947646591260623

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,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>
L-chiro-inositol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Levoinositol

> <CAS>
551-72-4

$$$$