Mrv2104 09292322282D          

 11 11  0  0  0  0            999 V2000
    8.4170   -5.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0046   -6.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4170   -6.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0046   -7.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797   -7.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -6.8689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -6.8689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797   -6.1543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7671   -8.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1797   -9.0119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9422   -8.2980    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  8  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB003061

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1CCC(C(C)=C)C(=O)C1

> <INCHI_IDENTIFIER>
InChI=1/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8-9H,1,4-6H2,2-3H3

> <INCHI_KEY>
RMIANEGNSBUGDJ-UHFFFAOYNA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.400425232188492e-17

> <JCHEM_AVERAGE_POLARIZABILITY>
18.265687941863597

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methyl-2-(prop-1-en-2-yl)cyclohexan-1-one

> <JCHEM_LOGP>
2.7021415896666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.619711816774032

> <JCHEM_PKA_STRONGEST_BASIC>
-7.497994119745086

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.2976

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
isopulegone

> <JCHEM_VEBER_RULE>
1

$$$$