Mrv0541 02241219552D          

 25 27  0  0  0  0            999 V2000
    2.1634   -2.0428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1634   -0.4411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -1.6422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -3.3249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423   -3.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -1.6422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008   -0.8409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211   -0.3610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0008    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    1.7223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    0.8409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -3.3249    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634   -2.9243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7211    2.9243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4423    3.3249    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 15  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  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
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 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  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
 19 24  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002675

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)16-15(21)14(20)13-11(19)8-12(23-2)17(24-3)18(13)25-16/h4-8,19,21H,1-3H3

> <INCHI_KEY>
KAPZSMYEZDLAFB-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.3154

> <EXACT_MASS>
344.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.606072476647405

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.5939816319999993

> <ALOGPS_LOGS>
-3.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.354729913251841

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.500303487727065

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9039083528457157

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.30910000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tambulin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002675

> <GENERIC_NAME>
Tambulin

$$$$