Mrv0541 05061307412D          

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    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -2.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -0.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6011   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8740    0.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1802   -1.1795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4817   -0.7670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4615   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9107   -1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6810    0.4660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7798    1.0799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6953   -0.5120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
 11  1  1  0  0  0  0
 11  5  2  0  0  0  0
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 23  9  1  0  0  0  0
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 26 18  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023361

> <DATABASE_NAME>
chemdb

> <SMILES>
C1OC2=C(O1)C=C(C=C2)C1OCC2C1COC2C1=CC2=C(OCO2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O6/c1-3-15-17(25-9-23-15)5-11(1)19-13-7-22-20(14(13)8-21-19)12-2-4-16-18(6-12)26-10-24-16/h1-6,13-14,19-20H,7-10H2

> <INCHI_KEY>
PEYUIKBAABKQKQ-UHFFFAOYSA-N

> <FORMULA>
C20H18O6

> <MOLECULAR_WEIGHT>
354.3533

> <EXACT_MASS>
354.110338308

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.57200332162183

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.4466996573333337

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7750497381707224

> <JCHEM_POLAR_SURFACE_AREA>
55.38000000000001

> <JCHEM_REFRACTIVITY>
89.7458

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.24e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sesamin

> <JCHEM_VEBER_RULE>
0

> <NAME>
(+)-Asarinin

> <CAS>
133-03-9

> <SYNONYMS>
(+)-Sesamin

$$$$