Mrv0541 10081412332D          

 19 20  0  0  0  0            999 V2000
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    0.1930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3276    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 11  8  2  0  0  0  0
 12  2  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 14  9  2  0  0  0  0
 14 11  1  0  0  0  0
 14 13  1  0  0  0  0
 15  9  1  0  0  0  0
 16  8  1  0  0  0  0
 16 15  2  0  0  0  0
 17  4  1  0  0  0  0
 17  5  1  0  0  0  0
 17 10  1  0  0  0  0
 17 15  1  0  0  0  0
 18  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 12  1  0  0  0  0
 18 16  1  0  0  0  0
 19 13  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM015833

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(C)(C)C2=C(C=C(C)C(=C2)C(C)=O)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3

> <INCHI_KEY>
DNRJTBAOUJJKDY-UHFFFAOYSA-N

> <FORMULA>
C18H26O

> <MOLECULAR_WEIGHT>
258.3984

> <EXACT_MASS>
258.198365454

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.81589667134073

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3,5,5,6,8,8-hexamethyl-5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
4.957720459

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.29895370177601

> <JCHEM_PKA_STRONGEST_BASIC>
-7.390995438323767

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
81.58019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.54e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tonalid

> <JCHEM_VEBER_RULE>
1

> <NAME>
Ethanone, 1-(5,6,7,8-tetrahydro-3,5,5,6,8,8-hexamethyl-2-naphthalenyl)-

> <CAS>
21145-77-7

> <SYNONYMS>
6-Acetyl-1,1,2,4,4,7-hexamethyltetralin

$$$$