
  Mrv0541 02231218202D          

 12 11  0  0  1  0            999 V2000
   13.6187   -7.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9043   -9.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3332   -9.8116    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1899   -7.7492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7620   -8.9867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7610   -8.5741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6187   -8.5741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9043   -8.9867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3332   -8.9867    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1899   -8.5741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0475   -8.5741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4755   -8.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  6  0  0  0
  9  3  1  1  0  0  0
 10  4  1  6  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000040

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5+,6-

> <INCHI_KEY>
FBPFZTCFMRRESA-GUCUJZIJSA-N

> <FORMULA>
C6H14O6

> <MOLECULAR_WEIGHT>
182.1718

> <EXACT_MASS>
182.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
17.246117178806152

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.68

> <JCHEM_LOGP>
-3.7300188486666666

> <ALOGPS_LOGS>
0.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.37874915684328

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.585200956788803

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211614825128

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
38.403600000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
galactitol

> <JCHEM_VEBER_RULE>
0

$$$$
