Mrv2104 06072104342D          

 18 17  0  0  0  0            999 V2000
    3.0790   -3.7126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094    2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2239    3.7126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -2.8876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  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  1  0  0  0  0
 17 18  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB001868

> <DATABASE_NAME>
phytohub

> <SMILES>
CCCCCCC\C=C/CC#CC#CC(=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11H,2-3,5-9,12H2,1H3/b11-10-

> <INCHI_KEY>
UQEBOJRXTNLPKZ-KHPPLWFESA-N

> <FORMULA>
C17H22O

> <MOLECULAR_WEIGHT>
242.362

> <EXACT_MASS>
242.167065328

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
30.75293365697948

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(9Z)-heptadeca-1,9-dien-4,6-diyn-3-one

> <ALOGPS_LOGP>
5.99

> <JCHEM_LOGP>
6.217358679

> <ALOGPS_LOGS>
-5.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.472143170179478

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
80.57259999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.08e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
falcarinone

> <JCHEM_VEBER_RULE>
0

$$$$