Mrv0541 02241210552D          

 25 28  0  0  0  0            999 V2000
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   -2.3211    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2765   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6619   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8784   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -1.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8195   -1.6743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7650   -0.4550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1519   -1.0062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1951    0.0550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4116    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8082    0.6062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5933    0.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.9031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9913    0.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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M  END
> <DATABASE_ID>
FDB018400

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(=C1)C1OC(C(C)C1C)C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H22O5/c1-11-12(2)20(14-5-7-16-18(9-14)24-10-23-16)25-19(11)13-4-6-15(21)17(8-13)22-3/h4-9,11-12,19-21H,10H2,1-3H3

> <INCHI_KEY>
JPDORDSJPIKURD-UHFFFAOYSA-N

> <FORMULA>
C20H22O5

> <MOLECULAR_WEIGHT>
342.3857

> <EXACT_MASS>
342.146723814

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
36.44134461081741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
3.990769809333334

> <ALOGPS_LOGS>
-4.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.910800516313147

> <JCHEM_PKA_STRONGEST_BASIC>
-4.049220177016411

> <JCHEM_POLAR_SURFACE_AREA>
57.150000000000006

> <JCHEM_REFRACTIVITY>
92.27330000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[5-(2H-1,3-benzodioxol-5-yl)-3,4-dimethyloxolan-2-yl]-2-methoxyphenol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB018400

> <GENERIC_NAME>
Machilin F

$$$$