Mrv0541 02241216412D          

 14 14  0  0  0  0            999 V2000
   -1.0720    2.0615    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.0615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7852    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0706    0.8246    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7852    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -1.6492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -2.0615    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  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB000816

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3

> <INCHI_KEY>
FBUBVLUPUDBFME-UHFFFAOYSA-N

> <FORMULA>
C10H12O4

> <MOLECULAR_WEIGHT>
196.1999

> <EXACT_MASS>
196.073558872

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
19.707180167990757

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2-hydroxy-4,6-dimethoxyphenyl)ethan-1-one

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
1.5619854816666665

> <ALOGPS_LOGS>
-1.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.172170299434587

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.130251649217557

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7086226768036896

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
51.368100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.46e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
xanthoxylin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB000816

> <GENERIC_NAME>
Xanthoxylin

$$$$