Mrv0541 02241211122D          

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   -0.3554    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0704    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155    1.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5005    0.4126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3581    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0704   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7854    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7854   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM029869

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(=O)C1C(=O)C(CC=C(C)C)CC(CC=C(C)C)C1(C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C27H44O2/c1-18(2)11-10-16-27(9)23(15-13-20(5)6)17-22(14-12-19(3)4)26(29)24(27)25(28)21(7)8/h11-13,21-24H,10,14-17H2,1-9H3

> <INCHI_KEY>
AXAAMKAGJNUYDB-UHFFFAOYSA-N

> <FORMULA>
C27H44O2

> <MOLECULAR_WEIGHT>
400.6371

> <EXACT_MASS>
400.334130652

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
50.26190248160182

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methyl-4,6-bis(3-methylbut-2-en-1-yl)-3-(4-methylpent-3-en-1-yl)-2-(2-methylpropanoyl)cyclohexan-1-one

> <ALOGPS_LOGP>
6.84

> <JCHEM_LOGP>
8.303097876

> <ALOGPS_LOGS>
-5.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.747739459628493

> <JCHEM_PKA_STRONGEST_BASIC>
-7.326665462192693

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
127.6442

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.53e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-4,6-bis(3-methylbut-2-en-1-yl)-3-(4-methylpent-3-en-1-yl)-2-(2-methylpropanoyl)cyclohexan-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
5-methyl-2,4-bis(3-methyl-2-butenyl)-6-(2-methyl-1-oxopropyl)-5-(4-methyl-3-pentenyl)cyclohexanone

$$$$