Mrv0541 02271201332D          

 24 26  0  0  0  0            999 V2000
   -1.7847    1.7487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561   -0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.3361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7847    0.0987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4998    1.3361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    1.7487    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843   -0.7263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7843    2.5737    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    2.9865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
FDB029852

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(O)=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2OC)C1=O

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

> <INCHI_KEY>
NMTDSSMVJNLVNU-UHFFFAOYSA-N

> <FORMULA>
C17H14O7

> <MOLECULAR_WEIGHT>
330.2889

> <EXACT_MASS>
330.073952802

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
32.435830564063416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-methoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
3.00

> <JCHEM_LOGP>
2.761529858333333

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.566694600583292

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.110621248395931

> <JCHEM_PKA_STRONGEST_BASIC>
-4.5314517712717

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
84.60930000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.86e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5,7-dihydroxy-3-(2-hydroxy-4-methoxyphenyl)-8-methoxychromen-4-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB029852

> <GENERIC_NAME>
5,7-Dihydroxy-8,4'-dimethoxyisoflavone

$$$$