Mrv1652303102016542D          

 16 16  0  0  0  0            999 V2000
    1.1134   -0.4117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -0.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7734    1.8142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0309    1.3192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7009    2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6084    0.7418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4534   -1.4018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1959   -1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534   -2.0618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7734    1.2368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0309    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.2368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3709    0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0096105

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C14H20O2/c1-13(2,3)10-7-9(15)8-11(12(10)16)14(4,5)6/h7-8H,1-6H3

> <INCHI_KEY>
RDQSIADLBQFVMY-UHFFFAOYSA-N

> <FORMULA>
C14H20O2

> <MOLECULAR_WEIGHT>
220.3074

> <EXACT_MASS>
220.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
25.279663025105734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.79

> <JCHEM_LOGP>
3.878484552666668

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.136462153060856

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
66.99239999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,6-di-tert-butylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
1

> <BMDB_ID>
BMDB0096105

> <GENERIC_NAME>
2,6-Di-tert-butylbenzoquinone

$$$$