Mrv1652304272018502D          

 11 11  0  0  0  0            999 V2000
   -0.1187    1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9313   -1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1187   -1.4211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7018    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352    0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -0.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB005736

> <DATABASE_NAME>
CDB

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

> <INCHI_IDENTIFIER>
InChI=1S/C9H14O2/c1-8(2)5-9(3,4)7(11)6(8)10/h5H2,1-4H3

> <INCHI_KEY>
PSTFMALKVLSKOP-UHFFFAOYSA-N

> <FORMULA>
C9H14O2

> <MOLECULAR_WEIGHT>
154.209

> <EXACT_MASS>
154.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.86792259633975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,3,5,5-tetramethylcyclopentane-1,2-dione

> <ALOGPS_LOGP>
1.85

> <JCHEM_LOGP>
3.086277763

> <ALOGPS_LOGS>
-1.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-8.812918813204206

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
42.5424

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3,5,5-tetramethylcyclopentane-1,2-dione

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB005736

> <GENERIC_NAME>
Tetramethylcyclopentanedione

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