16615
  -OEChem-02092022553D

 24 25  0     0  0  0  0  0  0999 V2000
   -0.5123    2.6687    0.0204 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5125   -2.6687   -0.0200 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7464    0.6955    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7463   -0.6956   -0.0026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042    0.6732   -0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8042   -0.6732    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5215    1.4421    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5216   -1.4420   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9610    1.3939    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608   -1.3940   -0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    1.5354   -0.0453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382   -1.5353    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1691    0.6962    0.0027 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1690   -0.6963   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9882    2.4804    0.0097 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9878   -2.4805   -0.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9291    2.3304   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2051    2.0001    0.9319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9419    0.9888   -0.3233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2048   -2.0001   -0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9422   -0.9887    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9294   -2.3303    0.7913 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1096    1.2393    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1094   -1.2396   -0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07669

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LGFDNUSAWCHVJN-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$