Mrv1909 02102003552D          

 14 15  0  0  0  0            999 V2000
   -0.3704   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3704    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0836    0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778   -1.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951   -0.4184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0873    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3778    1.6733    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7951    0.4164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951    0.8330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
 10 14  1  0  0  0  0
  7 10  2  0  0  0  0
  9 12  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07669

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C)C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3

> <INCHI_KEY>
LGFDNUSAWCHVJN-UHFFFAOYSA-N

> <FORMULA>
C12H10O2

> <MOLECULAR_WEIGHT>
186.2066

> <EXACT_MASS>
186.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.67617579355686

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,3-dimethyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.2854189293333333

> <ALOGPS_LOGS>
-2.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.207458761724869

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
54.89740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxyphenylpyruvic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB07669

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2,3-Dimethyl-1,4-naphthoquinone

> <SYNONYMS>
2,3-Dimethylnaphthoquinone

$$$$