Mrv2104 03012312452D          

 19 19  0  0  1  0            999 V2000
    8.0497   -5.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7175   -4.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3040   -5.9818    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3846   -5.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1291   -5.9825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7171   -3.8864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6135   -6.6504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1695   -4.9438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7821   -5.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5669   -5.2421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1795   -5.7946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7391   -4.4353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3416   -4.1369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2653   -4.9413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0945   -4.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3101   -3.8786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1393   -3.0714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6965   -4.4301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5500   -6.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  2  0  0  0  0
  2  6  2  0  0  0  0
  5  7  1  0  0  0  0
  4  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  8 13  2  0  0  0  0
  1 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
  3 19  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB002500

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)CC(=O)C1=C(O)[C@H](O)C(CC=C(C)C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C15H22O4/c1-8(2)5-6-10-13(17)12(15(19)14(10)18)11(16)7-9(3)4/h5,9-10,14,18-19H,6-7H2,1-4H3/t10?,14-/m1/s1

> <INCHI_KEY>
PPIJHFDNRWNWJU-LNUXAPHWSA-N

> <FORMULA>
C15H22O4

> <MOLECULAR_WEIGHT>
266.337

> <EXACT_MASS>
266.151809188

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999934851870793

> <JCHEM_AVERAGE_POLARIZABILITY>
29.56337518563025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
2.4028226910000003

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.943880199401143

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.8214230723220943

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4954374333487084

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
75.1715

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+00 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$