71587038
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    8.1282    1.5241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3580   -0.5347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3580    1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3465   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4576    1.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8920   -0.8499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7517    2.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534    2.0044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732   -0.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8750    0.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7265   -1.5275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3393   -2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9664   -1.5418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  1  1  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  6  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  1  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
71587038

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
317

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAADAAAAAGgAAAAAADwSAgAACAAAAAACIAoBSAAAAAAAgAAAAAAEAAAgAABIAAQAAAAAAgAAAAAEIiMCPgAAAAAAAAACAAAQAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4R,4aS,6R,8aS)-6-isopropenyl-4,4a-dimethyl-decalin-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
(4R,4aS,6R,8aS)-4,4a-dimethyl-6-(1-methylethenyl)-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

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

>  <PUBCHEM_IUPAC_NAME>
(4R,4aS,6R,8aS)-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4R,4aS,6R,8aS)-4,4a-dimethyl-6-prop-1-en-2-yl-1,3,4,5,6,7,8,8a-octahydronaphthalen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4R,4aS,6R,8aS)-6-isopropenyl-4,4a-dimethyl-decalin-2-one

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
NMALGKNZYKRHCE-CXTNEJHOSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC(=O)CC2C1(CC(CC2)C(=C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC(=O)C[C@H]2[C@]1(C[C@@H](CC2)C(=C)C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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>
2  11  5
3  17  6
4  13  5
7  14  6

$$$$
