50986224
  Mrv2104 06072104192D          

 15 16  0  0  1  0            999 V2000
    4.4380   -0.6198    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7955   -1.1374    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4338    0.2053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2132    0.4605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2198   -0.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6980   -0.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9902   -0.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9829    0.5288    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6286   -0.2162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7863    0.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9830   -1.9408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4656    1.2460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4652    1.1713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.0442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7628    1.9408    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  5  1  6  0  0  0
  2  7  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  7  9  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  1  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000126

> <DATABASE_NAME>
phytohub

> <SMILES>
CC1CC[C@@H]2[C@H](C)CC[C@H](C=C12)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/h9,11-14H,1,5-8H2,2-4H3/t11-,12?,13-,14-/m1/s1

> <INCHI_KEY>
DUYRYUZIBGFLDD-ZXCYLUJYSA-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>
26.092073644402593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.73

> <JCHEM_LOGP>
4.506281368000001

> <ALOGPS_LOGS>
-4.57

> <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>
67.5259

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.51e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3aR,4R,7R)-1,4-dimethyl-7-(prop-1-en-2-yl)-1,2,3,3a,4,5,6,7-octahydroazulene

> <JCHEM_VEBER_RULE>
1

$$$$