Mrv2104 06072104343D          

 21 20  0  0  0  0            999 V2000
   -9.3583   -0.8478   -1.3596 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4105    1.1730   -0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6265    0.0241   -0.3603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1100   -0.1291   -0.5240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4724    0.7621    0.4965 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9760    0.7301    0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5007   -0.6720    0.7395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0239   -0.7804    0.7294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2322    0.2569    0.5062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7951    0.0770    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0364    1.0745    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4534    0.8398    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6504    0.6495    0.3057 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535    0.4369    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2489    0.2637    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6723    0.0716    0.1578 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2631   -1.0631    0.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7548   -1.2470    0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7371   -0.0562   -0.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4575   -1.0518    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3647   -0.0780   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  3  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001864

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCC\C=C\C=C\C#CC#C\C=C\COC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H24O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-19(2)20/h8-11,16-17H,3-7,18H2,1-2H3/b9-8+,11-10+,17-16+

> <INCHI_KEY>
DYZRQRYBGTXIBN-LXIBMNCBSA-N

> <FORMULA>
C19H24O2

> <MOLECULAR_WEIGHT>
284.399

> <EXACT_MASS>
284.177630013

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
36.454539479587254

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyn-1-yl acetate

> <ALOGPS_LOGP>
6.05

> <JCHEM_LOGP>
5.265395820666665

> <ALOGPS_LOGS>
-5.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.004480795618578

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
93.018

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2E,8E,10E)-heptadeca-2,8,10-trien-4,6-diyn-1-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$