Mrv2104 03012313352D          

 24 24  0  0  0  0            999 V2000
    4.5406   -0.2935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9179    0.2476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0754    1.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1378   -0.0210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5152    0.5202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6726    1.3301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351    0.2516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4939   -0.5372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9904   -1.1961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921   -0.5516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4004    0.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0230    0.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7708    0.0042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8427   -0.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4466    0.4774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0244    0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3755    1.6571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    2.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    2.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    3.0858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    0.7249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0450    1.5498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2113   -1.2584    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  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 11 22  1  0  0  0  0
  7 22  1  0  0  0  0
 22 23  1  0  0  0  0
  8  9  2  0  0  0  0
 10 24  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB002503

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/C20H32O4/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/h7-8,14,16,18-19,23-24H,9-11H2,1-6H3

> <INCHI_KEY>
HBLQVNYTMAIJTL-UHFFFAOYNA-N

> <FORMULA>
C20H32O4

> <MOLECULAR_WEIGHT>
336.472

> <EXACT_MASS>
336.23005951

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.01760870537412536

> <JCHEM_AVERAGE_POLARIZABILITY>
38.60815664670023

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4-dihydroxy-3,3-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopentan-1-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.7673489766666686

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.348784370757912

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.746571574033199

> <JCHEM_PKA_STRONGEST_BASIC>
-3.23312417515791

> <JCHEM_POLAR_SURFACE_AREA>
74.60000000000001

> <JCHEM_REFRACTIVITY>
97.3923

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,4-dihydroxy-3,3-bis(3-methylbut-2-en-1-yl)-5-(3-methylbutanoyl)cyclopentan-1-one

> <JCHEM_VEBER_RULE>
0

$$$$