Mrv0541 02241220282D          

 22 24  0  0  0  0            999 V2000
    1.0711   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5011    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0725    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3576   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3575    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0711    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2148   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2148   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  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
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016499

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3

> <INCHI_KEY>
SQFSKOYWJBQGKQ-UHFFFAOYSA-N

> <FORMULA>
C16H12O6

> <MOLECULAR_WEIGHT>
300.2629

> <EXACT_MASS>
300.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
29.730806674739984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5,7-trihydroxy-2-(4-methoxyphenyl)-4H-chromen-4-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.6057588416666664

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.056619728018882

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.444929813531017

> <JCHEM_PKA_STRONGEST_BASIC>
-3.887559034881929

> <JCHEM_POLAR_SURFACE_AREA>
96.22000000000001

> <JCHEM_REFRACTIVITY>
79.36359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
kaempferide

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016499

> <GENERIC_NAME>
Kaempferide

$$$$