Mrv1652309121723582D          

 10  9  0  0  0  0            999 V2000
   -2.6563    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3709    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6563    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9417    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2273    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2016    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9253   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1002   -0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9161    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  2  0  0  0  0
M  END
> <DATABASE_ID>
FDB021565

> <DATABASE_NAME>
foodb

> <SMILES>
CC(=C)\C=C\C(C)(C)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C10H16/c1-6-10(4,5)8-7-9(2)3/h6-8H,1-2H2,3-5H3/b8-7+

> <INCHI_KEY>
BYLJEQIUXOYKOB-BQYQJAHWSA-N

> <FORMULA>
C10H16

> <MOLECULAR_WEIGHT>
136.238

> <EXACT_MASS>
136.125200515

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
17.541750595645297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3E)-2,5,5-trimethylhepta-1,3,6-triene

> <ALOGPS_LOGP>
4.22

> <JCHEM_LOGP>
3.436236416333334

> <ALOGPS_LOGS>
-3.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
48.51970000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3E)-2,5,5-trimethylhepta-1,3,6-triene

> <JCHEM_VEBER_RULE>
1

> <FOODB_ID>
FDB021565

> <GENERIC_NAME>
Artemisiatriene

$$$$