
  Mrv0541 02231218382D          

 13 12  0  0  1  0            999 V2000
   22.2164  -15.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5020  -17.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.9309  -17.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.7876  -15.6487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.3597  -16.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3587  -16.4736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0732  -17.7111    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2164  -16.4736    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.5020  -16.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.9309  -16.8862    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   20.7876  -16.4736    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   23.6452  -16.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0732  -16.8862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  8  1  1  6  0  0  0
  9  2  1  6  0  0  0
 10  3  1  1  0  0  0
 11  4  1  6  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 13  2  0  0  0  0
  8  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
 11 13  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000160

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1

> <INCHI_KEY>
RGHNJXZEOKUKBD-SQOUGZDYSA-N

> <FORMULA>
C6H12O7

> <MOLECULAR_WEIGHT>
196.1553

> <EXACT_MASS>
196.058302738

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
17.148802962824295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid

> <ALOGPS_LOGP>
-2.57

> <JCHEM_LOGP>
-3.4097443106666665

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.593710458724512

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3882055743218547

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974220927705365

> <JCHEM_POLAR_SURFACE_AREA>
138.45000000000002

> <JCHEM_REFRACTIVITY>
38.27100000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
gluconate

> <JCHEM_VEBER_RULE>
0

$$$$
