Mrv1652306031607512D          

 18 19  0  0  0  0            999 V2000
    3.3242    0.9947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8986   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592   -2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545   -2.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -1.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3848   -0.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8545    0.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6670    0.5060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0  0  0  0
  9  7  1  0  0  0  0
 12  1  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 14 13  2  0  0  0  0
 15  2  1  0  0  0  0
 15  3  1  0  0  0  0
 15  9  1  0  0  0  0
 15 14  1  0  0  0  0
 16  4  1  0  0  0  0
 16  5  1  0  0  0  0
 16 11  1  0  0  0  0
 17  6  1  0  0  0  0
 17 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  1  0  0  0  0
 18 12  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044183

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)C1(C)CC2=C(CC1(C)C)C(C)(C)CCC2

> <INCHI_IDENTIFIER>
InChI=1S/C17H28O/c1-12(18)17(6)10-13-8-7-9-15(2,3)14(13)11-16(17,4)5/h7-11H2,1-6H3

> <INCHI_KEY>
MYGLBEGWORFJMV-UHFFFAOYSA-N

> <FORMULA>
C17H28O

> <MOLECULAR_WEIGHT>
248.41

> <EXACT_MASS>
248.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
30.540932906661357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(2,3,3,5,5-pentamethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
5.02

> <JCHEM_LOGP>
4.500141074666668

> <ALOGPS_LOGS>
-4.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.228011137665963

> <JCHEM_PKA_STRONGEST_BASIC>
-7.421872721211583

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
77.02579999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-(2,3,3,5,5-pentamethyl-4,6,7,8-tetrahydro-1H-naphthalen-2-yl)ethanone

> <JCHEM_VEBER_RULE>
1

> <NAME>
1-(2,3,3,5,5-pentamethyl-1,2,3,4,5,6,7,8-octahydronaphthalen-2-yl)ethan-1-one

$$$$