Mrv2104 06072104312D          

 23 23  0  0  0  0            999 V2000
   -3.5105   -0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405   -1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9704    0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8903    1.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5105    1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4304    1.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9704    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8101    0.0779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0801   -1.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1603   -2.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1603    0.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304   -1.4811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8903   -0.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2405    1.7929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5400   -0.3897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2405    0.8575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3502   -2.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7806    2.4166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101    0.3897    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2700   -0.5456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7806   -1.9488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 13  3  2  0  0  0  0
 13  4  1  0  0  0  0
 13  8  1  0  0  0  0
 14  2  2  0  0  0  0
 14 12  1  0  0  0  0
 15  7  1  0  0  0  0
 15 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16  5  2  0  0  0  0
 16  6  1  0  0  0  0
 17 11  1  0  0  0  0
 18  9  2  0  0  0  0
 19 12  2  0  0  0  0
 20 16  1  0  0  0  0
 21 17  2  0  0  0  0
 22 10  1  0  0  0  0
 22 17  1  0  0  0  0
 23  2  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001701

> <DATABASE_NAME>
phytohub

> <SMILES>
[H]\C(C)=C(/C=O)C(CC=O)CC(=O)OCCC1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1/C17H20O5/c1-2-14(12-19)15(7-9-18)11-17(21)22-10-8-13-3-5-16(20)6-4-13/h2-6,9,12,15,20H,7-8,10-11H2,1H3/b14-2-

> <INCHI_KEY>
VPOVFCBNUOUZGG-VVHNFQOZNA-N

> <FORMULA>
C17H20O5

> <MOLECULAR_WEIGHT>
304.342

> <EXACT_MASS>
304.131073744

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.003125356627543251

> <JCHEM_AVERAGE_POLARIZABILITY>
31.959728879709196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-hydroxyphenyl)ethyl (4E)-4-formyl-3-(2-oxoethyl)hex-4-enoate

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
1.8336048900000002

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.845651703371

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503740968057729

> <JCHEM_PKA_STRONGEST_BASIC>
-4.4058193553500145

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
83.27119999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+/-)-oleocanthal

> <JCHEM_VEBER_RULE>
0

$$$$