Mrv0541 02241218342D          

 26 28  0  0  0  0            999 V2000
   -0.3561    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4998    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0725   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7875   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9298   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9298    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  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  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 19  1  0  0  0  0
 15 16  1  0  0  0  0
 15 25  1  0  0  0  0
 16 17  2  0  0  0  0
 16 21  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB017112

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC(O)=C2C(=O)C(OC)=C(OC2=C1)C1=CC=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H18O7/c1-22-11-8-12(20)16-15(9-11)26-18(19(25-4)17(16)21)10-5-6-13(23-2)14(7-10)24-3/h5-9,20H,1-4H3

> <INCHI_KEY>
HHGPYJLEJGNWJA-UHFFFAOYSA-N

> <FORMULA>
C19H18O7

> <MOLECULAR_WEIGHT>
358.342

> <EXACT_MASS>
358.10525293

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.65854619221285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.706809021333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.355926816780547

> <JCHEM_PKA_STRONGEST_BASIC>
-4.282650017831746

> <JCHEM_POLAR_SURFACE_AREA>
83.45000000000002

> <JCHEM_REFRACTIVITY>
95.06029999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
retusin (flavonol)

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB017112

> <GENERIC_NAME>
Tetramethylquercetin

$$$$