 
  Mrv0541 02231218402D          
 
 12 12  0  0  1  0            999 V2000
   13.7615   -8.7825    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5106   -9.5454    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0777   -8.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3388   -8.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5175   -9.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6790   -9.5454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.9951  -10.2189    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4110   -8.7654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0914   -8.5385    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1979  -10.2224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6240   -8.5179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1292   -9.1811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  1  0  0  0
  2  6  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  6 10  1  6  0  0  0
  8 11  1  1  0  0  0
 11 12  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB000167

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-3-4(9)5(10)6(11,2-8)12-3/h3-5,7-11H,1-2H2/t3-,4-,5+,6-/m1/s1

> <INCHI_KEY>
RFSUNEUAIZKAJO-ARQDHWQXSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
16.522555270444087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R)-2,5-bis(hydroxymethyl)oxolane-2,3,4-triol

> <ALOGPS_LOGP>
-2.45

> <JCHEM_LOGP>
-2.7579993179999995

> <ALOGPS_LOGS>
0.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.727992395711098

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.284334729790022

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981428882582282

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
36.3608

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fructose

> <JCHEM_VEBER_RULE>
0

$$$$
