Cubebene-alpha
  Mrv2104 06072104192D          

 15 17  0  0  1  0            999 V2000
    3.5146   -0.6984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6896   -0.6984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -0.6984    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7695   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347   -1.4830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    0.7305    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7521    0.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396   -1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1021   -1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.7380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5146    1.5555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3396    0.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2298    1.9680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7994    1.9680    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  0  0  0  0
  1  5  1  6  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  6  0  0  0
  7 13  1  0  0  0  0
  8 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000114

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)[C@@H]1CC[C@@H](C)[C@@]23CC=C(C)C2C13

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9(2)12-6-5-11(4)15-8-7-10(3)13(15)14(12)15/h7,9,11-14H,5-6,8H2,1-4H3/t11-,12+,13?,14?,15+/m1/s1

> <INCHI_KEY>
XUEHVOLRMXNRKQ-ANLGBYQQSA-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>
26.19683667257856

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,7S,10R)-4,10-dimethyl-7-(propan-2-yl)tricyclo[4.4.0.0^{1,5}]dec-3-ene

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.0881301626666655

> <ALOGPS_LOGS>
-5.05

> <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>
65.7679

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,7S,10R)-7-isopropyl-4,10-dimethyltricyclo[4.4.0.0^{1,5}]dec-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$