Mrv1652307282022232D          

 27 29  0  0  0  0            999 V2000
    5.2088    2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0464    0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3666    2.4660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1763    3.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1978    3.7992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5409    2.1853    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
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6276    1.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7877    2.6153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4376    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5414    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602    0.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1203    2.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6926    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065    1.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5391    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694    2.9922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1405    1.4230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2065   -0.4849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7545   -0.2549    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
 10  8  1  0  0  0  0
 14  1  1  0  0  0  0
 14 11  2  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 11  1  0  0  0  0
 16  3  1  0  0  0  0
 16 12  2  0  0  0  0
 17 13  1  0  0  0  0
 18 15  2  0  0  0  0
 18 16  1  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 21 19  1  0  0  0  0
 22  4  1  0  0  0  0
 22  5  1  0  0  0  0
 22  6  1  0  0  0  0
 22 13  1  0  0  0  0
 23  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 20  1  0  0  0  0
 24 17  2  0  0  0  0
 25 21  2  0  0  0  0
 26 17  1  0  0  0  0
 26 20  1  0  0  0  0
 27 21  1  0  0  0  0
 27 23  1  0  0  0  0
M  END
> <DATABASE_ID>
CDB006268

> <DATABASE_NAME>
CDB

> <SMILES>
CC1=CC(C)=C(C2=C(OC(=O)CC(C)(C)C)C3(CCCC3)OC2=O)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O4/c1-14-11-15(2)18(16(3)12-14)19-20(26-17(24)13-22(4,5)6)23(27-21(19)25)9-7-8-10-23/h11-12H,7-10,13H2,1-6H3

> <INCHI_KEY>
GOLXNESZZPUPJE-UHFFFAOYSA-N

> <FORMULA>
C23H30O4

> <MOLECULAR_WEIGHT>
370.489

> <EXACT_MASS>
370.214409446

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
41.48412827761197

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-oxo-3-(2,4,6-trimethylphenyl)-1-oxaspiro[4.4]non-3-en-4-yl 3,3-dimethylbutanoate

> <ALOGPS_LOGP>
5.72

> <JCHEM_LOGP>
5.995588257666666

> <ALOGPS_LOGS>
-5.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.838256813583469

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
106.42129999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.18e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spiromesifen

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB006268

> <GENERIC_NAME>
Spiromesifen

$$$$