Mrv1533007131516372D          

 25 26  0  0  1  0            999 V2000
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.7158    4.9500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.4302    4.5375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    5.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.1250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  1  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13 11  1  0  0  0  0
  9 14  1  6  0  0  0
 10 15  1  6  0  0  0
 11 16  1  6  0  0  0
 17 12  2  0  0  0  0
 13 18  1  1  0  0  0
 19  6  1  0  0  0  0
 19 12  1  0  0  0  0
 20  8  1  0  0  0  0
 20 13  1  0  0  0  0
  8 21  1  6  0  0  0
  9 22  1  1  0  0  0
 10 23  1  6  0  0  0
 11 24  1  1  0  0  0
 13 25  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM031846

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(O)O[C@]([H])(COC(=O)C2=CC=CC=C2)[C@@]([H])(O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C13H16O7/c14-9-8(20-13(18)11(16)10(9)15)6-19-12(17)7-4-2-1-3-5-7/h1-5,8-11,13-16,18H,6H2/t8-,9-,10+,11-,13-/m1/s1

> <INCHI_KEY>
MRDRXKCKIMVUHN-BZNQNGANSA-N

> <FORMULA>
C13H16O7

> <MOLECULAR_WEIGHT>
284.264

> <EXACT_MASS>
284.089602855

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
27.26225569519362

> <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 benzoate

> <ALOGPS_LOGP>
-0.54

> <JCHEM_LOGP>
-0.4372393693333334

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.692118057207125

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.298285318132871

> <JCHEM_PKA_STRONGEST_BASIC>
-3.649083918254459

> <JCHEM_POLAR_SURFACE_AREA>
116.45

> <JCHEM_REFRACTIVITY>
65.7454

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
Vacciniin

$$$$