Zingiberene
  Mrv2104 06072104192D          
  Marvin  08051014172D          
 16 16  0  0  1  0            999 V2000
   17.4116  -13.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4116  -13.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.1260  -14.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8450  -13.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8450  -13.0939    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   18.1260  -12.6769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6971  -14.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5598  -12.6822    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   20.2737  -13.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5605  -11.8572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.9886  -12.6836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7025  -13.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4174  -12.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.4182  -11.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1314  -13.0983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.8368  -12.2689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  8  1  0  0  0  0
  1  6  1  0  0  0  0
  8  9  1  0  0  0  0
  2  3  1  0  0  0  0
  8 10  1  1  0  0  0
  3  4  2  0  0  0  0
  9 11  1  0  0  0  0
  4  5  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  2  7  1  0  0  0  0
 13 15  1  0  0  0  0
  1  2  2  0  0  0  0
  5 16  1  1  0  0  0
M  END
> <DATABASE_ID>
PHUB000154

> <DATABASE_NAME>
phytohub

> <SMILES>
[H][C@@]1(CC=C(C)C=C1)[C@@H](C)CCC=C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-12(2)6-5-7-14(4)15-10-8-13(3)9-11-15/h6,8-10,14-15H,5,7,11H2,1-4H3/t14-,15+/m0/s1

> <INCHI_KEY>
KKOXKGNSUHTUBV-LSDHHAIUSA-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>
25.837598230990892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5R)-2-methyl-5-[(2S)-6-methylhept-5-en-2-yl]cyclohexa-1,3-diene

> <ALOGPS_LOGP>
5.77

> <JCHEM_LOGP>
4.8652510809999985

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
71.622

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.31e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
zingiberene

> <JCHEM_VEBER_RULE>
1

$$$$