Mrv0541 07091216302D          
 
 15 15  0  0  1  0            999 V2000
   11.1860   -8.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1860   -9.0932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9046   -7.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4789   -7.8537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9046   -9.5114    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.4789   -9.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6270   -8.2682    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8439   -8.3898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6270   -9.0932    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9046  -10.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3418   -7.8537    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291   -7.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3418   -9.5114    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4556   -8.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1330   -7.1879    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  1  0  0  0
  2  5  1  0  0  0  0
  2  6  1  6  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  1  0  0  0
  7 11  1  1  0  0  0
  8 12  1  0  0  0  0
  9 13  1  6  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB001588

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H14O7/c1-3(9)14-2-4-5(10)6(11)7(12)8(13)15-4/h4-8,10-13H,2H2,1H3/t4-,5-,6+,7-,8-/m1/s1

> <INCHI_KEY>
ILLOJQCWUBEHBA-JAJWTYFOSA-N

> <FORMULA>
C8H14O7

> <MOLECULAR_WEIGHT>
222.1926

> <EXACT_MASS>
222.073952802

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
20.155813384138696

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl acetate

> <ALOGPS_LOGP>
-1.99

> <JCHEM_LOGP>
-2.4914138076666665

> <ALOGPS_LOGS>
0.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.692124801235117

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298285667359973

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64907625178777

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
45.0749

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.72e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-O-acetyl β-D-glucose

> <JCHEM_VEBER_RULE>
0

> <MET_ID>
ECMDB21179

> <GENERIC_NAME>
6-Acetyl-D-glucose

$$$$