Mrv0541 02241212592D          

 30 32  0  0  0  0            999 V2000
    2.5929    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3073    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1639    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4494    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9808    0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9808    0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2663   -0.3536    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5518    0.0589    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.5518    0.8839    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.8374    1.2964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8374   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952    1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6952   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2663   -1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4084    1.2964    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4084    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6940    0.0589    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9795    0.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9795    1.2964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2650    1.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2650    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    1.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1229    0.0589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6940   -0.7661    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
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 17  1  6  0  0  0
 12 11  1  0  0  0  0
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 12 13  1  0  0  0  0
 12 19  1  6  0  0  0
 13 14  1  0  0  0  0
 13 16  1  6  0  0  0
 14 15  1  1  0  0  0
 28 15  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  1  0  0  0
 23 22  1  0  0  0  0
 22 29  1  6  0  0  0
 23 24  1  0  0  0  0
 23 30  1  1  0  0  0
 24 25  1  0  0  0  0
 24 27  1  6  0  0  0
 25 26  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM026399

> <DATABASE_NAME>
chemdb

> <SMILES>
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OCCC3=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/C20H30O10/c1-10-13(21)15(23)17(25)20(29-10)28-9-12-14(22)16(24)18(26)19(30-12)27-8-7-11-5-3-2-4-6-11/h2-6,10,12-26H,7-9H2,1H3/t10-,12+,13-,14+,15+,16-,17+,18+,19+,20+/m0/s1

> <INCHI_KEY>
OKUGUNDXBGUFPA-OCGSKHJZSA-N

> <FORMULA>
C20H30O10

> <MOLECULAR_WEIGHT>
430.4462

> <EXACT_MASS>
430.18389718

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
43.234145599436374

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-1.0002040710000002

> <ALOGPS_LOGS>
-1.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.444506439194608

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.91762416800129

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6121823516836606

> <JCHEM_POLAR_SURFACE_AREA>
158.3

> <JCHEM_REFRACTIVITY>
100.91179999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.30e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
beta-Phenylethanol beta-D-rutinoside

$$$$