Mrv2104 09282319432D          

 12 13  0  0  0  0            999 V2000
    9.2378   -8.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8266   -9.5135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4129   -7.8936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -7.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6208   -6.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -7.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8413   -8.7997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1275   -9.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6228   -9.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9602   -8.6601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9527   -8.0697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003052

> <DATABASE_NAME>
phytohub

> <SMILES>
CC12CCC(C(=O)C1)C(C)(C)O2

> <INCHI_IDENTIFIER>
InChI=1/C10H16O2/c1-9(2)7-4-5-10(3,12-9)6-8(7)11/h7H,4-6H2,1-3H3

> <INCHI_KEY>
RFXTXEOQEMTRHL-UHFFFAOYNA-N

> <FORMULA>
C10H16O2

> <MOLECULAR_WEIGHT>
168.236

> <EXACT_MASS>
168.115029755

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.94204239415924e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
18.661065057006027

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one

> <JCHEM_LOGP>
1.6590302529999996

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.71151370506284

> <JCHEM_PKA_STRONGEST_BASIC>
-4.2118568677570964

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
46.297200000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
1,3,3-trimethyl-2-oxabicyclo[2.2.2]octan-5-one

> <JCHEM_VEBER_RULE>
1

$$$$