Mrv1572004251602222D          

 22 22  0  0  0  0            999 V2000
    0.1299    1.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -1.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846    0.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299    1.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8444   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1299   -0.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5846   -0.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -1.3500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    1.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7739   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9160   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449   -1.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449    1.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6305   -0.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3449   -0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -1.7250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  7  4  2  0  0  0  0
  7  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  4  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  6  2  0  0  0  0
 18 12  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 13  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 16  1  0  0  0  0
 21 17  1  0  0  0  0
 21 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 17  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM006181

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1CC(C)=CC(C)C1C=O.CC1C=C(C)CC(C=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/2C10H16O/c1-7-4-8(2)9(3)10(5-7)6-11;1-7-4-8(2)10(6-11)9(3)5-7/h2*4,6,8-10H,5H2,1-3H3

> <INCHI_KEY>
AEXLFXYEFLKADK-UHFFFAOYSA-N

> <FORMULA>
C20H32O2

> <MOLECULAR_WEIGHT>
304.474

> <EXACT_MASS>
304.24023027

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
18.33029839130554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde; 3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde

> <ALOGPS_LOGP>
1.93

> <JCHEM_LOGP>
2.187018058666667

> <ALOGPS_LOGS>
-1.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.9240097723452

> <JCHEM_PKA_STRONGEST_BASIC>
-7.034196474344596

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
47.41630000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde; 3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde

> <JCHEM_VEBER_RULE>
1

> <NAME>
ISOCYCLOCITRAL

> <CAS>
1335-66-6

$$$$