Mrv0541 02241214272D          

 24 26  0  0  0  0            999 V2000
   -3.5704    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8558    1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1425    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7133    1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4279    1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5704   -1.4430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8572   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4279   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4279   -1.0307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -1.4430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1425   -2.2676    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016700

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(C(=O)C=C(O2)C2=CC(O)=C(O)C=C2)C(O)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C17H14O7/c1-22-14-7-13-15(16(21)17(14)23-2)11(20)6-12(24-13)8-3-4-9(18)10(19)5-8/h3-7,18-19,21H,1-2H3

> <INCHI_KEY>
IMEYGBIXGJLUIS-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.83564045556824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-5-hydroxy-6,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
2.391346602333333

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.273292203865035

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.567004630558664

> <JCHEM_PKA_STRONGEST_BASIC>
-4.368720009574679

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
85.84030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cirsiliol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016700

> <GENERIC_NAME>
Cirsiliol

$$$$