Mrv0541 05061304592D          

 29 29  0  0  0  0            999 V2000
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4000    2.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    3.1335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6283    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1586    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  9  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  1  0  0  0  0
 15  1  1  0  0  0  0
 15  2  1  0  0  0  0
 15  9  2  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
 16 11  2  0  0  0  0
 17  5  1  0  0  0  0
 17  6  1  0  0  0  0
 17 12  2  0  0  0  0
 18  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19 10  1  0  0  0  0
 21 18  1  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 13  1  0  0  0  0
 25 14  1  0  0  0  0
 25 23  1  0  0  0  0
 25 24  1  0  0  0  0
 26 21  2  0  0  0  0
 27 22  2  0  0  0  0
 28 23  1  0  0  0  0
 29 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM023673

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C)C(=O)C1C(=O)C(CC=C(C)C)=C(O)C(CC=C(C)C)(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O4/c1-15(2)9-10-19-22(27)20(21(26)18(7)8)24(29)25(23(19)28,13-11-16(3)4)14-12-17(5)6/h9,11-12,18,20,28H,10,13-14H2,1-8H3

> <INCHI_KEY>
FJDKDBGVEXNOEZ-UHFFFAOYSA-N

> <FORMULA>
C25H36O4

> <MOLECULAR_WEIGHT>
400.5509

> <EXACT_MASS>
400.26135964

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
46.646859698598384

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-hydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

> <ALOGPS_LOGP>
4.23

> <JCHEM_LOGP>
6.595701919

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.643999137987686

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.521957098633703

> <JCHEM_PKA_STRONGEST_BASIC>
-6.206170270633192

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
122.00779999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.19e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-hydroxy-4,6,6-tris(3-methylbut-2-en-1-yl)-2-(2-methylpropanoyl)cyclohex-4-ene-1,3-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Colupulone

> <CAS>
468-27-9

> <TYPES>
PFAS; Phytotoxin

$$$$