guaiene
  Mrv2104 06072104192D          

 15 16  0  0  1  0            999 V2000
   -0.5033    0.7510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -0.0336    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7333   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2483   -1.3685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -1.1136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5363   -0.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.2258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856    0.0422    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3436   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -1.4444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -1.6280    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9977   -2.4323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1986    1.4552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3158    0.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  6  0  0  0
  8 13  1  6  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000123

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@H]1CCC2=C1C[C@@H](CC[C@@H]2C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1

> <INCHI_KEY>
ADIDQIZBYUABQK-RWMBFGLXSA-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>
26.222840779235483

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,4,5,6,7,8-octahydroazulene

> <ALOGPS_LOGP>
5.80

> <JCHEM_LOGP>
4.462623543333334

> <ALOGPS_LOGS>
-3.94

> <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>
67.2593

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
guaiene

> <JCHEM_VEBER_RULE>
1

$$$$