Mrv0541 02241215572D          

 25 27  0  0  0  0            999 V2000
    1.0718   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0718   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7869   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3568   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3568   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0718   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.4437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5005    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2155    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9291    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9291   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  2  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
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB002751

> <DATABASE_NAME>
foodb

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

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

> <INCHI_KEY>
KRFBMPVGAYGGJE-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.3154

> <EXACT_MASS>
344.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.725886669036726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
2.5372406583333333

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.364155850586517

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.629087342656156

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2404856001107385

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nevadensin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002751

> <GENERIC_NAME>
Nevadensin

$$$$