Mrv2104 06072104192D          

 17 18  0  0  0  0            999 V2000
    0.9899   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0990   -0.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2422    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8297    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0545    1.1382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7206    0.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1331    0.1415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2509    1.4880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3579   -1.2011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3579   -2.0261    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4670   -2.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4670   -1.2011    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8135   -1.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147   -1.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4870   -2.8410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1601   -2.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1056   -1.5498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  9 12  1  0  0  0  0
  1  9  1  0  0  0  0
 12  2  1  0  0  0  0
  2 13  2  0  0  0  0
 10 15  1  6  0  0  0
 10 16  1  1  0  0  0
 12 14  1  1  0  0  0
  9 17  1  6  0  0  0
M  END
> <DATABASE_ID>
PHUB000132

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1/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-/s2

> <INCHI_KEY>
NPNUFJAVOOONJE-FWJQZGMSNA-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>
25.95140680625233

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4Z,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>
β-caryophyllen

> <JCHEM_VEBER_RULE>
1

$$$$