Mrv1652303192001513D          

 11 11  0  0  0  0            999 V2000
    2.7372    1.3941    0.4954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5065    0.2180    1.4085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    0.3239   -1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -1.8808   -0.2362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.9084    0.2570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4371   -1.4425   -0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5896    0.7818   -0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7812    0.3915    0.0157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2003    0.6453    0.8662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6489    0.0383   -0.3591 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5769    1.5031    1.4350 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
M  END
> <DATABASE_ID>
CDB000699

> <DATABASE_NAME>
CDB

> <SMILES>
CC(=O)[C@]1(C)CCC=C(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-8-5-4-6-10(3,7-8)9(2)11/h5H,4,6-7H2,1-3H3/t10-/m1/s1

> <INCHI_KEY>
NGMHFVSDLMVOLY-SNVBAGLBSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.237

> <EXACT_MASS>
152.120115135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
17.95720987426329

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[(1R)-1,3-dimethylcyclohex-3-en-1-yl]ethan-1-one

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.6572359430000008

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.29521858617561

> <JCHEM_PKA_STRONGEST_BASIC>
-7.411947815782014

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.296600000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(1R)-1,3-dimethylcyclohex-3-en-1-yl]ethanone

> <JCHEM_VEBER_RULE>
1

> <Cannabis Database ID>
CDB000699

> <GENERIC_NAME>
1-(1,3-Dimethyl-3-cyclohexen-1-yl)-ethanone

$$$$