Mrv0541 05061304562D          

 14 14  0  0  0  0            999 V2000
   -4.6813   -3.7235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -3.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9669   -2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6813   -2.0735    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -0.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -0.8360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -1.2485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -0.8360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -1.2485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2524   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -2.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5379   -3.3110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8234   -2.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1090   -2.4860    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
  3 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023572

> <DATABASE_NAME>
chemdb

> <SMILES>
OCC(O)C1OC(O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O7/c8-1-2(9)6-4(11)3(10)5(12)7(13)14-6/h2-13H,1H2

> <INCHI_KEY>
BGWQRWREUZVRGI-UHFFFAOYSA-N

> <FORMULA>
C7H14O7

> <MOLECULAR_WEIGHT>
210.1819

> <EXACT_MASS>
210.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.097842882234907

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.82

> <JCHEM_LOGP>
-3.56287416

> <ALOGPS_LOGS>
0.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.601623047954277

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.293627891368423

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974505986946932

> <JCHEM_POLAR_SURFACE_AREA>
130.61

> <JCHEM_REFRACTIVITY>
41.8859

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(1,2-dihydroxyethyl)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
D-altro-D-manno-Heptose

> <CAS>
1961-73-5

$$$$