 
  Mrv1533006081517592D          
 
 19 20  0  0  1  0            999 V2000
   14.0486   -8.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7677   -9.3063    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.2502   -9.4047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0486   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828   -8.8976    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.7677  -10.1351    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3533   -9.7074    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.7677   -7.6640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.4828   -8.0727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3493   -9.4009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3533  -10.5324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6419   -9.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1185   -7.7511    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6419  -10.9448    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.0685  -10.9448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229   -9.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9229  -10.5324    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.6419  -11.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2114  -10.9448    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  6  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  6  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  6  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  1  0  0  0
 17 19  1  6  0  0  0
  8  9  1  0  0  0  0
 16 17  1  0  0  0  0
M  END
> <DATABASE_ID>
M2MDB005597

> <DATABASE_NAME>
M2MDB

> <SMILES>
O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C10H18O9/c11-3-1-18-10(8(15)5(3)12)19-4-2-17-9(16)7(14)6(4)13/h3-16H,1-2H2/t3-,4-,5+,6+,7-,8-,9?,10+/m1/s1

> <INCHI_KEY>
LGQKSQQRKHFMLI-WSNPFVOISA-N

> <FORMULA>
C10H18O9

> <MOLECULAR_WEIGHT>
282.245

> <EXACT_MASS>
282.09508216

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
25.752318674087725

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2,3,4-triol

> <ALOGPS_LOGP>
-3.02

> <JCHEM_LOGP>
-3.442704979666666

> <ALOGPS_LOGS>
0.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.204983173397084

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.266268780829055

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5265806595271325

> <JCHEM_POLAR_SURFACE_AREA>
149.07

> <JCHEM_REFRACTIVITY>
56.41169999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4R,5R)-5-{[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$
