Mrv2104 03172315232D          

 14 14  0  0  0  0            999 V2000
    1.0721    0.6188    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7859    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721   -1.0315    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0721   -1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569   -0.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3582    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7859    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0721    1.4455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3569    1.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7859    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0720   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000064

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1/C12H22O2/c1-8(2)11-6-5-9(3)7-12(11)14-10(4)13/h8-9,11-12H,5-7H2,1-4H3/t9-,11+,12-/s2

> <INCHI_KEY>
XHXUANMFYXWVNG-GMUICDJXNA-N

> <FORMULA>
C12H22O2

> <MOLECULAR_WEIGHT>
198.306

> <EXACT_MASS>
198.161979948

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
23.72013358516462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,5R)-5-methyl-2-(propan-2-yl)cyclohexyl acetate

> <JCHEM_LOGP>
3.1053985573333325

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.003223453074533

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.59680000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(-)-menthyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$