Mrv2104 06072104192D          

 17 18  0  0  1  0            999 V2000
   22.7121   -2.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9979   -2.1389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2831   -2.5509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4269   -2.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1409   -2.5532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1404   -3.3782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4256   -3.7901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   21.2825   -3.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9966   -3.7890    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   22.2452   -4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1795   -4.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9986   -1.3140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8545   -3.7912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0265   -5.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4500   -4.8208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2647   -4.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.1436   -4.2045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  1  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
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  7  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 10 11  1  0  0  0  0
  2 12  1  0  0  0  0
  6 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
  9 16  1  1  0  0  0
  7 17  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000111

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@]12CC(C)(C)[C@]1([H])CC\C(C)=C\CCC2=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-11-6-5-7-12(2)13-10-15(3,4)14(13)9-8-11/h6,13-14H,2,5,7-10H2,1,3-4H3/b11-6+/t13-,14-/m1/s1

> <INCHI_KEY>
NPNUFJAVOOONJE-GFUGXAQUSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.357

> <EXACT_MASS>
204.187800773

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.655366054121874

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4E,9S)-4,11,11-trimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
4.519309391666669

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
67.4524

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.01e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
caryophyllene

> <JCHEM_VEBER_RULE>
1

$$$$