Mrv0541 02241217322D          

 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  1  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>
CHEM033163

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(CC\C=C(/C)C=O)C1=CC(=O)C(C)=CC1O

> <INCHI_IDENTIFIER>
InChI=1S/C15H20O3/c1-10(9-16)5-4-6-11(2)13-8-14(17)12(3)7-15(13)18/h5,7-9,11,15,18H,4,6H2,1-3H3/b10-5+

> <INCHI_KEY>
UZLYFZDXWGWUGA-BJMVGYQFSA-N

> <FORMULA>
C15H20O3

> <MOLECULAR_WEIGHT>
248.3175

> <EXACT_MASS>
248.141244506

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
27.58271151783952

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
2.472227781000001

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.810206362292114

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.918332036312021

> <JCHEM_PKA_STRONGEST_BASIC>
-3.177268826737018

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
74.17859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.61e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E)-6-(6-hydroxy-4-methyl-3-oxocyclohexa-1,4-dien-1-yl)-2-methylhept-2-enal

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glandulone C

$$$$