Mrv0541 02241216002D          

 27 31  0  0  0  0            999 V2000
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    1.2731   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -1.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7514   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0123   -2.5870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -2.4227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -1.7653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4905   -1.1087    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6157   -0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5340   -0.1226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8626    0.6156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  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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 10 17  1  0  0  0  0
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 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017481

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(C=C1OC)C1OCC2C1COC2C1=CC=C2OCOC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22O6/c1-22-16-5-3-12(7-18(16)23-2)20-14-9-25-21(15(14)10-24-20)13-4-6-17-19(8-13)27-11-26-17/h3-8,14-15,20-21H,9-11H2,1-2H3

> <INCHI_KEY>
AWOGQCSIVCQXBT-UHFFFAOYSA-N

> <FORMULA>
C21H22O6

> <MOLECULAR_WEIGHT>
370.3958

> <EXACT_MASS>
370.141638436

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
39.701521807592556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.82

> <JCHEM_LOGP>
2.508123658333333

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.75628675975052

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
96.90530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[4-(3,4-dimethoxyphenyl)-hexahydrofuro[3,4-c]furan-1-yl]-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017481

> <GENERIC_NAME>
(+)-Fargesin

$$$$