Gurjunene-alpha
  Mrv2104 06072104192D          
  Mrv0541 01091316492D          
 15 17  0  0  1  0            999 V2000
    3.7157   -0.7019    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3976   -1.1671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4590   -0.3440    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9723   -0.3440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426    0.4604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7888    0.4604    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3032    1.1054    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2203   -1.2287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9327   -1.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1282    1.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2672   -0.7628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9717    0.5318    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6501   -0.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9452    1.8487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -1.5844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  6  0  0  0
  7 10  1  0  0  0  0
  7 14  1  6  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000124

> <DATABASE_NAME>
phytohub

> <SMILES>
C[C@@H]1CC[C@@H]2[C@H](C3=C(C)CC[C@H]13)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9-6-8-12-14(15(12,3)4)13-10(2)5-7-11(9)13/h9,11-12,14H,5-8H2,1-4H3/t9-,11-,12-,14-/m1/s1

> <INCHI_KEY>
SPCXZDDGSGTVAW-XIDUGBJDSA-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>
26.219109896104246

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1aR,4R,4aR,7bS)-1,1,4,7-tetramethyl-1H,1aH,2H,3H,4H,4aH,5H,6H,7bH-cyclopropa[e]azulene

> <ALOGPS_LOGP>
4.45

> <JCHEM_LOGP>
4.044472338

> <ALOGPS_LOGS>
-4.22

> <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>
65.5013

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-α-gurjunene

> <JCHEM_VEBER_RULE>
1

$$$$