10281
  -OEChem-01202120313D

 24 24  0     0  0  0  0  0  0999 V2000
    0.8838    2.3753    0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0338   -2.0779   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3599   -0.0470    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    0.0003    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8687   -0.7468    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8815   -0.7402   -1.2564 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    1.3409    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1033   -1.1003   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0136    0.2970   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3738   -1.0434   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2533    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5099    0.3446   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813    0.9649    0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5854   -1.8046    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -0.2632    2.1624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9628   -0.7026    1.3006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5061   -0.2501   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5955   -1.7970   -1.2992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9760   -0.6977   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5396   -2.0939   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6991    2.3874   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9092   -0.1552    0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9078   -0.1552   -0.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8873    1.3727   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16447

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O2/c1-6(2)8-5-9(11)7(3)4-10(8)12/h4-6H,1-3H3

> <INCHI_KEY>
KEQHJBNSCLWCAE-UHFFFAOYSA-N

> <FORMULA>
C10H12O2

> <MOLECULAR_WEIGHT>
164.204

> <EXACT_MASS>
164.083729626

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
17.837546990121528

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(propan-2-yl)cyclohexa-2,5-diene-1,4-dione

> <JCHEM_LOGP>
2.546802551333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.74622466426713

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
48.8926

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
disodium dexamethasone phosphate(2-)

> <JCHEM_VEBER_RULE>
1

$$$$