Mrv0541 02241209362D          

 23 24  0  0  1  0            999 V2000
   -0.5783    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    0.3168    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6592   -0.3977    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2467   -1.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842   -0.3977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8967   -1.1122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967    0.3168    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7217    0.3168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4842    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8967    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2467    3.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    3.8891    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9908    3.8891    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4033    3.1747    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9908    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1658    2.4602    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2467    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    1.7457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    3.1747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4033    4.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2467    4.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    5.3181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
  9 11  1  0  0  0  0
  2 11  1  0  0  0  0
 11 18  1  1  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 16 17  1  0  0  0  0
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 17 18  1  1  0  0  0
 16 19  1  6  0  0  0
 15 20  1  1  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM032567

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c1-21-11-8(19)5(16)9(20)12(23-11)22-10-6(17)3(14)2(13)4(15)7(10)18/h2-20H,1H3/t2-,3-,4+,5-,6-,7-,8-,9+,10-,11-,12+/m0/s1

> <INCHI_KEY>
KZSXJTYOPKQNLT-BCKMTSFNSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.2965

> <EXACT_MASS>
342.116211546

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.03050870574086

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,3R,4S,5S,6R)-6-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.12

> <JCHEM_LOGP>
-4.643607793666667

> <ALOGPS_LOGS>
0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.347101876417586

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.846396087316178

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6457742773975452

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.0069

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.70e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,3R,4S,5S,6R)-6-{[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxy}cyclohexane-1,2,3,4,5-pentol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glucinol

> <CAS>
4539-73-5

$$$$