Mrv1652305062021442D          

 23 23  0  0  1  0            999 V2000
    3.5220   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509    1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220   -2.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2365   -1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -1.1592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509    0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365    0.4909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655    1.3159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    1.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 15  2  1  6  0  0  0
 17  2  1  0  0  0  0
 12  3  1  1  0  0  0
 13  4  1  6  0  0  0
 14  5  1  6  0  0  0
  6 18  1  0  0  0  0
 19  7  1  0  0  0  0
  8 20  1  0  0  0  0
 21  9  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 18  1  1  0  0  0
 17 19  1  0  0  0  0
 17 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0109737

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h5-15,17-21H,1-3H2/t5?,6-,7?,8?,9-,10+,11-,12+/m1/s1

> <INCHI_KEY>
DXALOGXSFLZLLN-MPKSDVQCSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.297

> <EXACT_MASS>
342.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.464546988325985

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,6-tetrahydroxy-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one

> <ALOGPS_LOGP>
-2.78

> <JCHEM_LOGP>
-5.037867537666667

> <ALOGPS_LOGS>
-0.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.442079352827061

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898053364730506

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639020468

> <JCHEM_POLAR_SURFACE_AREA>
197.36999999999998

> <JCHEM_REFRACTIVITY>
69.9751

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.66e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,6-tetrahydroxy-5-{[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0109737

> <GENERIC_NAME>
Leucrose

$$$$