
  Mrv0541 02231218222D          

 23 24  0  0  1  0            999 V2000
    8.7262  -12.2877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551  -13.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7262  -13.1127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8696  -13.5252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0117  -13.5252    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0117  -14.3502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.5840  -14.7627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2985  -14.3502    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7262  -14.7627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.8696  -14.3502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.2985  -13.5252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4406  -14.3502    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.0117  -11.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551  -12.2877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972  -13.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2972  -14.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5840  -15.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0130  -14.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7262  -15.5877    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0130  -13.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5840  -13.1127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4406  -13.5252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1551  -14.7627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  3  1  1  1  0  0  0
  4  2  1  1  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  4 10  1  0  0  0  0
  4 21  1  0  0  0  0
  5 15  1  6  0  0  0
  5  6  1  0  0  0  0
  6 16  1  1  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  1  0  0  0
  8 11  1  0  0  0  0
  8 18  1  1  0  0  0
  9 19  1  6  0  0  0
  9 12  1  0  0  0  0
 10 23  1  6  0  0  0
 11 21  1  0  0  0  0
 11 20  1  6  0  0  0
 12 22  1  0  0  0  0
 12 23  1  6  0  0  0
M  END
> <DATABASE_ID>
M2MDB000065

> <DATABASE_NAME>
M2MDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2/t3-,4-,5-,6+,7-,8+,9-,10-,11+,12-/m1/s1

> <INCHI_KEY>
GUBGYTABKSRVRQ-DKBJLJRDSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.429318327803532

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.17368931723461

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.254374125721942

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835652988272

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-{[(2R,3S,4R,5S,6S)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$
