Mrv1652309272007352D          

 37 39  0  0  1  0            999 V2000
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    5.6654   -1.3653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8075   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -3.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -0.5403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6668   -1.7779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364    3.5847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2364   -3.0154    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.6028    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -2.6028    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5220   -1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9509   -1.7779    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -0.5403    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6654   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8088   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654    1.1096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5234   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5234   -1.3653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2378   -0.1278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2378   -1.7779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9522   -0.5403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.9522   -3.0154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
 16  2  1  1  0  0  0
  2 19  1  0  0  0  0
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  6 17  1  0  0  0  0
  7 22  1  0  0  0  0
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  8 23  1  0  0  0  0
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  9 37  1  0  0  0  0
 10 33  1  0  0  0  0
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 12 13  1  0  0  0  0
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 18 20  1  0  0  0  0
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 20 24  1  0  0  0  0
 21 26  1  0  0  0  0
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 26 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 35  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM028760

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(\C=C\CO)=CC([C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C26H34O11/c1-34-19-10-15(5-6-18(19)30)8-16(12-28)17-9-14(4-3-7-27)11-20(35-2)25(17)37-26-24(33)23(32)22(31)21(13-29)36-26/h3-6,9-11,16,21-24,26-33H,7-8,12-13H2,1-2H3/b4-3+/t16-,21+,22+,23-,24+,26-/m0/s1

> <INCHI_KEY>
UFFRBCKYXMEITK-RUBGFCLFSA-N

> <FORMULA>
C26H34O11

> <MOLECULAR_WEIGHT>
522.547

> <EXACT_MASS>
522.210111915

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
54.00559028946665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
0.08992735566666732

> <ALOGPS_LOGS>
-3.14

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.203485771500814

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.210076761809187

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5263754001094414

> <JCHEM_POLAR_SURFACE_AREA>
178.52999999999997

> <JCHEM_REFRACTIVITY>
132.96359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4S,5S,6R)-2-{2-[(2R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-[(1E)-3-hydroxyprop-1-en-1-yl]-6-methoxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Icariside E5

> <CAS>
126176-79-2

$$$$