Mrv0541 05061306052D          

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   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM026625

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC(O)=CC(OC)=C1OC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O9/c1-20-7-3-6(16)4-8(21-2)13(7)23-14-12(19)11(18)10(17)9(5-15)22-14/h3-4,9-12,14-19H,5H2,1-2H3

> <INCHI_KEY>
NOQYJICHFNSIFZ-UHFFFAOYSA-N

> <FORMULA>
C14H20O9

> <MOLECULAR_WEIGHT>
332.3032

> <EXACT_MASS>
332.110732238

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
31.76327346147599

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.90

> <JCHEM_LOGP>
-1.2172954520000003

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.20153019304542

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.82313719170174

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810923662077906

> <JCHEM_POLAR_SURFACE_AREA>
138.07

> <JCHEM_REFRACTIVITY>
75.09060000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-hydroxy-2,6-dimethoxyphenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Leonuriside A

> <CAS>
121748-12-7

$$$$