ylangene
  Mrv2104 06072104192D          

 15 17  0  0  1  0            999 V2000
    0.7613   -2.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4333   -1.4477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3863   -1.3535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9246   -0.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6415   -0.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2096    0.6191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0089    0.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5114    0.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4474   -0.7151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3037   -0.7994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6109   -0.0480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9787    1.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3034   -0.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7347   -0.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
  7 14  1  0  0  0  0
 14 15  1  0  0  0  0
  4 15  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000153

> <DATABASE_NAME>
phytohub

> <SMILES>
CC(C)C1CC[C@@]2(C)C3CC=C(C)C2C13

> <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-MWHZVNNOSA-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>
26.144804765722654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <JCHEM_VEBER_RULE>
1

$$$$