Mrv0541 05061309332D          

 37 39  0  0  0  0            999 V2000
   -0.4421    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6204    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2204    5.4434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4421    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8079    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3829    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
 14  3  1  0  0  0  0
 14  7  1  0  0  0  0
 14  9  2  0  0  0  0
 15  4  1  0  0  0  0
 15  8  1  0  0  0  0
 15 10  2  0  0  0  0
 16  7  1  0  0  0  0
 16 11  1  0  0  0  0
 17  8  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  1  0  0  0  0
 18  5  1  0  0  0  0
 19  6  1  0  0  0  0
 20  9  1  0  0  0  0
 20 18  2  0  0  0  0
 21 10  1  0  0  0  0
 21 19  2  0  0  0  0
 22 12  1  0  0  0  0
 23 22  1  0  0  0  0
 24 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 25  1  0  0  0  0
 27 11  1  0  0  0  0
 28 12  1  0  0  0  0
 29 18  1  0  0  0  0
 30 19  1  0  0  0  0
 31 23  1  0  0  0  0
 32 24  1  0  0  0  0
 33 25  1  0  0  0  0
 34  1  1  0  0  0  0
 34 20  1  0  0  0  0
 35  2  1  0  0  0  0
 35 21  1  0  0  0  0
 36 13  1  0  0  0  0
 36 26  1  0  0  0  0
 37 22  1  0  0  0  0
 37 26  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM030705

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C(O)C=CC(CC(CO)C(COC2OC(CO)C(O)C(O)C2O)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C26H36O11/c1-34-20-9-14(3-5-18(20)29)7-16(11-27)17(8-15-4-6-19(30)21(10-15)35-2)13-36-26-25(33)24(32)23(31)22(12-28)37-26/h3-6,9-10,16-17,22-33H,7-8,11-13H2,1-2H3

> <INCHI_KEY>
DRLPXFRWJUZTMG-UHFFFAOYSA-N

> <FORMULA>
C26H36O11

> <MOLECULAR_WEIGHT>
524.5574

> <EXACT_MASS>
524.225761994

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
53.53140885322083

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.5620254370000006

> <ALOGPS_LOGS>
-3.23

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.557964252226196

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.960726335174472

> <JCHEM_PKA_STRONGEST_BASIC>
-2.603215875922923

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
131.70029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.07e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
(8R,8'R)-Secoisolariciresinol 9-glucoside

> <CAS>
63320-67-2

$$$$