Copaen
  Mrv2104 06072104192D          

 17 19  0  0  1  0            999 V2000
    5.3281   -3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0425   -4.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -3.9135    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7570   -3.0885    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0425   -2.6760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716   -4.3260    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1860   -3.9135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860   -3.0885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716   -2.6760    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4716   -5.1510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1860   -5.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -5.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6137   -4.3260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4716   -1.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -2.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7570   -4.7386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  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  5  1  0  0  0  0
  7 11  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  2 14  1  0  0  0  0
 10 15  1  1  0  0  0
  5 16  1  1  0  0  0
  4 17  1  1  0  0  0
  3 10  1  0  0  0  0
  5  4  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000113

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]12C3C(C)=CC[C@]1([H])[C@]3(C)CC[C@H]2C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-9(2)11-7-8-15(4)12-6-5-10(3)14(15)13(11)12/h5,9,11-14H,6-8H2,1-4H3/t11-,12-,13-,14?,15-/m0/s1

> <INCHI_KEY>
VLXDPFLIRFYIME-XIQJJJERSA-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>
25.621614071691155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,6S,7S,8S)-1,3-dimethyl-8-(propan-2-yl)tricyclo[4.4.0.0^{2,7}]dec-3-ene

> <ALOGPS_LOGP>
3.75

> <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>
1.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7S,8S)-8-isopropyl-1,3-dimethyltricyclo[4.4.0.0^{2,7}]dec-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$