Mrv0541 02241209482D          

 26 28  0  0  0  0            999 V2000
   -3.5720   -1.2387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.0013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -2.4748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7135    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0001    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7150    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    1.6498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    2.4748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    1.6498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  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
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB020226

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=C(O)C=CC(=C1)C1=CC(=O)C2=C(O1)C(O)=C(OC)C(OC)=C2O

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O8/c1-23-12-6-8(4-5-9(12)19)11-7-10(20)13-14(21)17(24-2)18(25-3)15(22)16(13)26-11/h4-7,19,21-22H,1-3H3

> <INCHI_KEY>
CSDGLNFYKPCMSZ-UHFFFAOYSA-N

> <FORMULA>
C18H16O8

> <MOLECULAR_WEIGHT>
360.3148

> <EXACT_MASS>
360.084517488

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
35.775226221804246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5,8-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-6,7-dimethoxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.71

> <JCHEM_LOGP>
2.2336753366666664

> <ALOGPS_LOGS>
-3.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.412440031342857

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.795049677375768

> <JCHEM_PKA_STRONGEST_BASIC>
-4.288281297084695

> <JCHEM_POLAR_SURFACE_AREA>
114.68000000000002

> <JCHEM_REFRACTIVITY>
92.30349999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isothymonin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB020226

> <GENERIC_NAME>
Isothymonin

$$$$