Mrv0541 05061312312D          

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   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8419    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  2  0  0  0  0
  9  6  1  0  0  0  0
 10  7  2  0  0  0  0
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 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034387

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=C2OCOC2=CC(=C1)C1=C(O)C(=O)C2=C(O1)C(OC)=C(OC)C=C2OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H18O9/c1-23-10-7-12(25-3)19(26-4)20-14(10)15(21)16(22)17(29-20)9-5-11(24-2)18-13(6-9)27-8-28-18/h5-7,22H,8H2,1-4H3

> <INCHI_KEY>
ADHJMNNFIWLSBG-UHFFFAOYSA-N

> <FORMULA>
C20H18O9

> <MOLECULAR_WEIGHT>
402.3515

> <EXACT_MASS>
402.095082174

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
39.913437146816044

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)-4H-chromen-4-one

> <ALOGPS_LOGP>
1.59

> <JCHEM_LOGP>
1.7131091556666675

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.50119588388636

> <JCHEM_PKA_STRONGEST_BASIC>
-4.009836920440333

> <JCHEM_POLAR_SURFACE_AREA>
101.91000000000003

> <JCHEM_REFRACTIVITY>
100.55829999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.16e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-5,7,8-trimethoxy-2-(7-methoxy-2H-1,3-benzodioxol-5-yl)chromen-4-one

> <JCHEM_VEBER_RULE>
0

> <NAME>
5-Hydroxy-3,3',7,8-tetramethoxy-4',5'-methylenedioxyflavone

> <CAS>
161697-25-2

$$$$