Mrv2104 03172315192D          

 11 11  0  0  0  0            999 V2000
   -2.0759    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614   -0.9282    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6470   -0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6469    0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    0.7218    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3614    1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3613   -1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0759    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6470    1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  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
  6  7  1  6  0  0  0
  3  9  1  1  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  1  8  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000063

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)[C@@H]1CC[C@@H](C)CC1=O

> <INCHI_IDENTIFIER>
InChI=1/C10H18O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-9H,4-6H2,1-3H3/t8-,9+/s2

> <INCHI_KEY>
NFLGAXVYCFJBMK-BRJQIKQINA-N

> <FORMULA>
C10H18O

> <MOLECULAR_WEIGHT>
154.253

> <EXACT_MASS>
154.1357652

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.02039036334095

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,5R)-5-methyl-2-(propan-2-yl)cyclohexan-1-one

> <JCHEM_LOGP>
3.0497874006666668

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.420780675838816

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
46.5201

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(-)-menthone

> <JCHEM_VEBER_RULE>
1

$$$$