Juglone
  Mrv1652309251700382D          

 13 14  0  0  0  0            999 V2000
    3.8069   -1.5338    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -1.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -0.7089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.6803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.2849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.5744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  7  2  0  0  0  0
  3  9  2  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB002708

> <DATABASE_NAME>
foodb

> <SMILES>
OC1=CC=CC2=C1C(=O)C=CC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-5,12H

> <INCHI_KEY>
KQPYUDDGWXQXHS-UHFFFAOYSA-N

> <FORMULA>
C10H6O3

> <MOLECULAR_WEIGHT>
174.1528

> <EXACT_MASS>
174.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
16.313183322997208

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
1.8407526289999996

> <ALOGPS_LOGS>
-1.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.652654930839855

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.292012775168757

> <JCHEM_PKA_STRONGEST_BASIC>
-5.6389119412936255

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
48.164100000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
walnut extract

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB002708

> <GENERIC_NAME>
Juglone

$$$$