Mrv0541 02241221522D          

 16 16  0  0  0  0            999 V2000
    2.2327   -0.8766    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5183   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -0.8766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3761   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0906   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6617   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -2.5266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -3.3516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9472   -3.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183   -3.7641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8038   -2.5266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2327   -0.0516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  3  9  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  2  0  0  0  0
  1 16  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM029513

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O/c1-11(2)9-15(16)10-13(4)14-7-5-12(3)6-8-14/h5-9,13H,10H2,1-4H3/t13-/m0/s1

> <INCHI_KEY>
NAAJVHHFAXWBOK-ZDUSSCGKSA-N

> <FORMULA>
C15H20O

> <MOLECULAR_WEIGHT>
216.3187

> <EXACT_MASS>
216.151415262

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.75343692553153

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one

> <ALOGPS_LOGP>
3.75

> <JCHEM_LOGP>
4.571918052

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.367750283088466

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
69.7107

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.68e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S)-2-methyl-6-(4-methylphenyl)hept-2-en-4-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
ar-Turmerone

$$$$