5317844
  -OEChem-11232503382D

 39 40  0     1  0  0  0  0  0999 V2000
    5.3742    0.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3792   -0.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3189    0.5582    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6005   -1.3786    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5893    0.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3269   -1.0512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6155    0.6410    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9065   -0.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6244   -1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1861   -0.2621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248    1.5103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279   -2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9881    1.4197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3488    2.3524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8792    0.9954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1867   -1.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0721    1.2574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3175    1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0787   -1.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8658   -1.3578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8173    1.2272    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3694   -0.6560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3653    0.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -1.3019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275   -1.7809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994    0.1220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7033   -0.6511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2151    1.3206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8145    2.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0345    1.7000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2241   -2.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688   -2.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4316   -2.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9045    1.8783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3874    1.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    0.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614    2.4479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9598    2.8352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  3 16  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  1  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  1  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  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>
5317844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
295

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABAAAAADAAAAAGAAAAAAADQCAAAACAAAAAACAAgBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,4S,7R)-7-isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,4S,7R)-1,4-dimethyl-7-(1-methylethenyl)-1,2,3,4,5,6,7,8-octahydroazulene

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,4<I>S</I>,7<I>R</I>)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene

> <PUBCHEM_IUPAC_NAME>
(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,4S,7R)-1,4-dimethyl-7-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydroazulene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,4S,7R)-7-isopropenyl-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ADIDQIZBYUABQK-RWMBFGLXSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
204.187800766

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24

> <PUBCHEM_MOLECULAR_WEIGHT>
204.35

> <PUBCHEM_SMILES>
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(=C)C

> <PUBCHEM_CONNECTIVITY_SMILES>
CC1CCC(CC2=C1CCC2C)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>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
3  11  5
4  12  5
7  13  5

$$$$
