Mrv0541 02241223232D          

 15 15  0  0  0  0            999 V2000
    0.0633    0.5140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6696    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5424    0.8427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1505    1.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8037    1.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2919    1.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8514    0.5812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4477   -0.1383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6078   -1.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -1.5863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2138   -1.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0324   -0.5362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2447   -0.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387    0.0233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8699    0.4506    0.0000 C   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
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
  1 13  1  0  0  0  0
 12 14  1  0  0  0  0
  8 15  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB01715

> <DATABASE_NAME>
YMDB

> <SMILES>
C\C1=C/CC(C)(C)\C=C/C\C(C)=C\CC1

> <INCHI_IDENTIFIER>
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6-,13-7+,14-10+

> <INCHI_KEY>
FAMPSKZZVDUYOS-OWEBEESNSA-N

> <FORMULA>
C15H24

> <MOLECULAR_WEIGHT>
204.3511

> <EXACT_MASS>
204.187800768

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
25.461649004580067

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1Z,4E,8E)-4,8,11,11-tetramethylcycloundeca-1,4,8-triene

> <ALOGPS_LOGP>
6.07

> <JCHEM_LOGP>
4.8782791046666665

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
71.5485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
humulene

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB01715

> <GENERIC_NAME>
Humulene

> <SYNONYMS>
(1E,4E,8E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene; (E,E,E)-2,6,6,9-tetramethyl-1,4,8-cycloundecatriene; 1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (E,E,E)-; 2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene; alpha-caryophyllene; alpha-Humulen; alpha-Humulene; alpha-Humulene (alpha-caryophyllene); alpha-Humulenen; Cycloundeca-1,4,8-triene,2,6,6,9-tetramethyl-; Humulene

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