5317570
  -OEChem-11232503282D

 39 39  0     1  0  0  0  0  0999 V2000
    5.4641    0.7500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1998   -0.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  6  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  9  2  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  2  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5317570

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
266

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAACAAAAAGAAAAAAADQCAAAACAAAAAACAAiBCAAAAAAAgAAAICAAAAAgIAAIAAQAAAAAAgAAIgAMAgEAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1E,6E,8S)-8-isopropyl-1-methyl-5-methylene-cyclodeca-1,6-diene

> <PUBCHEM_IUPAC_CAS_NAME>
(1E,6E,8S)-1-methyl-5-methylene-8-propan-2-ylcyclodeca-1,6-diene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>E</I>,6<I>E</I>,8<I>S</I>)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene

> <PUBCHEM_IUPAC_NAME>
(1E,6E,8S)-1-methyl-5-methylidene-8-propan-2-ylcyclodeca-1,6-diene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1E,6E,8S)-1-methyl-5-methylidene-8-propan-2-yl-cyclodeca-1,6-diene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1E,6E,8S)-8-isopropyl-1-methyl-5-methylene-cyclodeca-1,6-diene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-12(2)15-10-8-13(3)6-5-7-14(4)9-11-15/h7-8,10,12,15H,3,5-6,9,11H2,1-2,4H3/b10-8+,14-7+/t15-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GAIBLDCXCZKKJE-RXJOXMPGSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
204.187800766

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35

> <PUBCHEM_SMILES>
C/C/1=C\CCC(=C)/C=C/[C@@H](CC1)C(C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1=CCCC(=C)C=CC(CC1)C(C)C

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187800766

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  2  6

$$$$
