Mrv1652306031607092D          

 17 19  0  0  0  0            999 V2000
    2.5102   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082    0.4700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0779    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0621   -1.8618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2875    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3477   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813    1.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7766   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -0.6243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3668   -0.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7957    0.6132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4911   -1.8618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
 10  1  1  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 14 10  1  0  0  0  0
 15  9  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16 10  1  0  0  0  0
 16 12  1  0  0  0  0
 17 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043682

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1C2CC(CC2C2CCC(=O)CC2)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C16H26O/c1-10-14-8-12(16(10,2)3)9-15(14)11-4-6-13(17)7-5-11/h10-12,14-15H,4-9H2,1-3H3

> <INCHI_KEY>
JDCNLAJKUCCOHO-UHFFFAOYSA-N

> <FORMULA>
C16H26O

> <MOLECULAR_WEIGHT>
234.383

> <EXACT_MASS>
234.198365457

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
28.73786373010963

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-one

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.916610152333333

> <ALOGPS_LOGS>
-5.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.347352843616795

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
70.2127

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-{5,5,6-trimethylbicyclo[2.2.1]heptan-2-yl}cyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-(5,5,6-Trimethylbicyclo[2.2.1]hept-2-yl)cyclohexanone

> <CAS>
16618-85-2

$$$$