Mrv0541 02241219012D          

 25 27  0  0  0  0            999 V2000
   -1.4280    2.4740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4280    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1429    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8562    1.6493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7146    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1428   -1.2370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1428   -2.0617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -2.4740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5708    1.2370    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
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M  END
> <DATABASE_ID>
FDB016702

> <DATABASE_NAME>
foodb

> <SMILES>
COC1=CC2=C(C(=O)C=C(O2)C2=CC(OC)=C(O)C=C2)C(O)=C1OC

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

> <INCHI_KEY>
VKOSQMWSWLZQPA-UHFFFAOYSA-N

> <FORMULA>
C18H16O7

> <MOLECULAR_WEIGHT>
344.3154

> <EXACT_MASS>
344.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
34.93525892149046

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
2.5372406583333333

> <ALOGPS_LOGS>
-3.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.471368644422

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.866247934618931

> <JCHEM_PKA_STRONGEST_BASIC>
-4.368720010472823

> <JCHEM_POLAR_SURFACE_AREA>
94.45000000000002

> <JCHEM_REFRACTIVITY>
90.3226

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cirsilineol

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016702

> <GENERIC_NAME>
Cirsilineol

$$$$