1,4-Naphtoquinone
  Mrv1652309241723372D          

 12 13  0  0  0  0            999 V2000
    2.3644   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165    0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8165   -0.8536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640   -0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5640    0.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB000340

> <DATABASE_NAME>
foodb

> <SMILES>
O=C1C=CC(=O)C2=CC=CC=C12

> <INCHI_IDENTIFIER>
InChI=1S/C10H6O2/c11-9-5-6-10(12)8-4-2-1-3-7(8)9/h1-6H

> <INCHI_KEY>
FRASJONUBLZVQX-UHFFFAOYSA-N

> <FORMULA>
C10H6O2

> <MOLECULAR_WEIGHT>
158.1534

> <EXACT_MASS>
158.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.434467340972967

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.61

> <JCHEM_LOGP>
1.4943179506666664

> <ALOGPS_LOGS>
-2.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.372472321127436

> <JCHEM_PKA_STRONGEST_BASIC>
-7.110814645148848

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
46.1832

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
naphthoquinone

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB000340

> <GENERIC_NAME>
1,4-Naphtoquinone

$$$$