Mrv2104 03012313262D          

 24 24  0  0  0  0            999 V2000
    4.5407   -0.2941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180    0.2470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    1.0569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1379   -0.0215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.5196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.3296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7352    0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -1.1967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6691   -0.5522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1957   -1.2280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.1207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    0.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709    0.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8428   -0.8181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    0.4768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.9350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    1.6566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    2.3638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    2.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    3.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    1.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 12 23  1  0  0  0  0
  7 23  1  0  0  0  0
 23 24  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002502

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O4/c1-12(2)7-9-20(10-8-13(3)4)18(23)16(17(22)19(20)24)15(21)11-14(5)6/h7-8,14,22H,9-11H2,1-6H3

> <INCHI_KEY>
YDAFVJGIRJZGKB-UHFFFAOYSA-N

> <FORMULA>
C20H28O4

> <MOLECULAR_WEIGHT>
332.44

> <EXACT_MASS>
332.198759382

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00046813788879893114

> <JCHEM_AVERAGE_POLARIZABILITY>
36.588466729166335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-hydroxy-2,2-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopent-4-ene-1,3-dione

> <ALOGPS_LOGP>
3.18

> <JCHEM_LOGP>
5.093537212666668

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.329422850466304

> <JCHEM_PKA_STRONGEST_BASIC>
-6.271970445206039

> <JCHEM_POLAR_SURFACE_AREA>
71.44

> <JCHEM_REFRACTIVITY>
98.2576

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
hulupone

> <JCHEM_VEBER_RULE>
0

$$$$