Mrv0541 02241209072D          

 18 18  0  0  0  0            999 V2000
    2.1033   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1033   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4433    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0416    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858    1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    1.2371    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4433    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1858   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8457    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5882   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8457    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5882   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031904

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC\C=C(/C)C=O)C1=CC(=O)C(C)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11H,4,6H2,1-3H3/b10-5+

> <INCHI_KEY>
RBVBEULSUHQTPE-BJMVGYQFSA-N

> <FORMULA>
C15H18O3

> <MOLECULAR_WEIGHT>
246.3016

> <EXACT_MASS>
246.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
26.976888076835678

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal

> <ALOGPS_LOGP>
2.75

> <JCHEM_LOGP>
3.2395931730000003

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.147925992905965

> <JCHEM_POLAR_SURFACE_AREA>
51.21

> <JCHEM_REFRACTIVITY>
73.48699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-2-methyl-6-(4-methyl-3,6-dioxocyclohexa-1,4-dien-1-yl)hept-2-enal

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glandulone A

$$$$