Mrv0541 02241221002D          

 14 15  0  0  0  0            999 V2000
   -0.2061    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2095   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    0.8830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173    0.8865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5051   -0.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -0.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2265    0.4707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5153    1.7110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319    0.4742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2231   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5016   -1.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -0.3504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9173   -1.5908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9446    0.8761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB005844

> <DATABASE_NAME>
foodb

> <SMILES>
CC1=CC(=O)C2=C(C=CC=C2O)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H8O3/c1-6-5-9(13)10-7(11(6)14)3-2-4-8(10)12/h2-5,12H,1H3

> <INCHI_KEY>
VCMMXZQDRFWYSE-UHFFFAOYSA-N

> <FORMULA>
C11H8O3

> <MOLECULAR_WEIGHT>
188.1794

> <EXACT_MASS>
188.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
18.524919928857557

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
2.236303118333333

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.322065994425337

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.48140387107231

> <JCHEM_PKA_STRONGEST_BASIC>
-4.439359188090946

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
52.52119999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plumbagin

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB005844

> <GENERIC_NAME>
Plumbagin

$$$$