Aromadendrene
  Mrv2104 06072104192D          

 15 17  0  0  0  0            999 V2000
    1.3616    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136    0.4539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6090   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1136   -0.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888   -0.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2888    0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888    0.7012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4438   -0.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -0.9485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2888   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1237   -1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3709    1.9392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8663    1.2787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6090    1.6090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  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
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000102

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1CCC2C1C1C(CCC2=C)C1(C)C

> <INCHI_IDENTIFIER>
InChI=1/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h10-14H,1,5-8H2,2-4H3

> <INCHI_KEY>
ITYNGVSTWVVPIC-UHFFFAOYNA-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>
26.022320273980828

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,1,7-trimethyl-4-methylidene-decahydro-1H-cyclopropa[e]azulene

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
4.1460638329999995

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
64.6954

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,7-trimethyl-4-methylidene-octahydro-1aH-cyclopropa[e]azulene

> <JCHEM_VEBER_RULE>
1

$$$$