Mrv1652309272007352D          

 21 23  0  0  0  0            999 V2000
   -4.6477    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898    1.5750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7898   -0.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    2.8125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0753    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3608   -0.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    2.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7825    2.8125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    1.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2186    1.5749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    1.1624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9332    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2187   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5042    0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    3.6375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  9  2  0  0  0  0
  3  4  2  0  0  0  0
  9  5  1  0  0  0  0
  7  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  2  0  0  0  0
  8 14  2  0  0  0  0
 14 12  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  2 15  1  0  0  0  0
 20  3  1  0  0  0  0
 17  1  1  0  0  0  0
  6 21  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000624

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=C2C(OC(=C(O)C2=O)C2=CC(O)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H

> <INCHI_KEY>
XHEFDIBZLJXQHF-UHFFFAOYSA-N

> <FORMULA>
C15H10O6

> <MOLECULAR_WEIGHT>
286.2363

> <EXACT_MASS>
286.047738052

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
27.63536387895102

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dihydroxyphenyl)-3,7-dihydroxy-4H-chromen-4-one

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.8098647856666665

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.481610772232772

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.3180160019747795

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8562477265818123

> <JCHEM_POLAR_SURFACE_AREA>
107.22000000000001

> <JCHEM_REFRACTIVITY>
74.88130000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
viset

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000624

> <GENERIC_NAME>
Fisetin

$$$$