Mrv1652303202019002D          

 14 14  0  0  0  0            999 V2000
   -0.6919    1.4053    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4064    0.9928    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4064    0.1677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6919   -0.2446    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0225    0.1677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0225    0.9928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919    2.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209    1.4053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1209   -0.2447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6919   -1.0696    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7369   -0.2447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -0.6572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4514    0.1676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064    2.6428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  7  1  1  0  0  0
  5 11  1  0  0  0  0
 11 13  1  0  0  0  0
  1  6  1  0  0  0  0
  5  6  1  0  0  0  0
  7 14  1  0  0  0  0
  2  8  1  6  0  0  0
  3  9  1  1  0  0  0
  4 10  1  1  0  0  0
  5 12  1  6  0  0  0
M  END
> <DATABASE_ID>
CDB000239

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-3-4(10)5(11)6(12)7(13,2-9)14-3/h3-6,8-13H,1-2H2/t3-,4-,5+,6+,7+/m1/s1

> <INCHI_KEY>
HAIWUXASLYEWLM-VEIUFWFVSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.182

> <EXACT_MASS>
210.073952791

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
19.14061182184296

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5S,6R)-2,6-bis(hydroxymethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-3.38833426

> <ALOGPS_LOGS>
0.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.56502527822953

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.28360347326985

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9813603412699186

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
42.32329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.16e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mannoketoheptose

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB000239

> <GENERIC_NAME>
d-manno-heptulose

$$$$