Mrv0541 02241212592D          

 29 31  0  0  0  0            999 V2000
    2.2688    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5543    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2688    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8759   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8759   -1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.1615   -2.2688    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4470   -1.8563    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4470   -1.0313    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7325   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7325   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5904   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1615   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3036   -0.6188    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3036   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5891   -1.8563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1253   -1.4438    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1253   -0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8398   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8398   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0181   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5891   -2.6813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  6  0  0  0
 11 10  1  0  0  0  0
 10 17  1  1  0  0  0
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 12 13  1  0  0  0  0
 12 15  1  6  0  0  0
 13 14  1  1  0  0  0
 27 14  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 20 27  1  1  0  0  0
 22 21  1  0  0  0  0
 21 28  1  6  0  0  0
 22 23  1  0  0  0  0
 22 29  1  1  0  0  0
 23 24  1  0  0  0  0
 23 26  1  6  0  0  0
 24 25  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM026398

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCC3=CC=CC=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O10/c1-9-12(20)14(22)16(24)18(28-9)27-8-11-13(21)15(23)17(25)19(29-11)26-7-10-5-3-2-4-6-10/h2-6,9,11-25H,7-8H2,1H3/t9-,11+,12-,13+,14+,15-,16+,17+,18+,19+/m0/s1

> <INCHI_KEY>
SMUMBCREXHTKFN-VZOUQOBNSA-N

> <FORMULA>
C19H28O10

> <MOLECULAR_WEIGHT>
416.4196

> <EXACT_MASS>
416.168247116

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
40.90058239883831

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.95

> <JCHEM_LOGP>
-1.2888652760000001

> <ALOGPS_LOGS>
-1.32

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444289139490035

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.917381556151085

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
96.15679999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.01e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5R,6S)-2-{[(2R,3S,4S,5R,6R)-6-(benzyloxy)-3,4,5-trihydroxyoxan-2-yl]methoxy}-6-methyloxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Benzyl alcohol beta-D-rutinoside

$$$$