Mrv1652303192000263D          

 14 13  0  0  0  0            999 V2000
   -2.7576   -0.5550    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2129   -0.7643   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2321    0.2890   -0.6651 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5991    0.1919    0.6482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9808    1.0294   -0.2837 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3979    0.9541    0.2806 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1831    0.0972   -0.0213 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9959   -1.0875    0.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4021   -1.2975    0.2715 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0699   -0.4924   -1.7946 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1015    0.3459    1.7370 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.7898    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0948    1.7908    1.3911 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4562   -0.7036   -1.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB000137

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3,5-10,12-14H,1-2H2/t3-,5+,6-,7+/m0/s1

> <INCHI_KEY>
HSNZZMHEPUFJNZ-HTPUFBNKSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.182

> <EXACT_MASS>
210.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.98736083737949

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R,6S)-1,3,4,5,6,7-hexahydroxyheptan-2-one

> <ALOGPS_LOGP>
-2.38

> <JCHEM_LOGP>
-3.8973668339999996

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.265927956358581

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.913410871547823

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9742199929740236

> <JCHEM_POLAR_SURFACE_AREA>
138.45

> <JCHEM_REFRACTIVITY>
43.5243

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R,6S)-1,3,4,5,6,7-hexahydroxyheptan-2-one

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000137

> <GENERIC_NAME>
D-manno-2-Heptulose

$$$$