9855795
 OpenBabel05082101102D

 39 40  0  0  1  0  0  0  0  0999 V2000
    5.4641   -0.0000    0.0000 C   0  0  2  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
    5.4641    1.0000    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
    4.5981    1.5000    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
    3.7320    1.0000    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
    6.3580    1.5346    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
    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
    3.7320   -0.6200    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
    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
    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
    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
    7.8750    0.9147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4732    1.6045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509    2.1546    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  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  1  0  0  0
  2  7  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  6  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 19  1  1  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 22  1  0  0  0  0
  7 23  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
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
 10 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>
9855795

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
297

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwAAAAAAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAACAAAAAGAAAAAAADwCAAAACAAAAAACAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAAAAAgAAIAAMAgMAPgAAAAAAAAAAAAAQAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,4aS,5R)-3-isopropenyl-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene

>  <PUBCHEM_IUPAC_CAS_NAME>
(3R,4aS,5R)-4a,5-dimethyl-3-(1-methylethenyl)-2,3,4,5,6,7-hexahydro-1H-naphthalene

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>R</I>,4<I>a</I><I>S</I>,5<I>R</I>)-4<I>a</I>,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1<I>H</I>-naphthalene

>  <PUBCHEM_IUPAC_NAME>
(3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,4aS,5R)-4a,5-dimethyl-3-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,4aS,5R)-3-isopropenyl-4a,5-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24/c1-11(2)13-8-9-14-7-5-6-12(3)15(14,4)10-13/h7,12-13H,1,5-6,8-10H2,2-4H3/t12-,13-,15+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QEBNYNLSCGVZOH-NFAWXSAZSA-N

>  <PUBCHEM_XLOGP3_AA>
5.2

>  <PUBCHEM_EXACT_MASS>
204.187801

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24

>  <PUBCHEM_MOLECULAR_WEIGHT>
204.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC=C2C1(CC(CC2)C(=C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CCC=C2[C@]1(C[C@@H](CC2)C(=C)C)C

>  <PUBCHEM_CACTVS_TPSA>
0

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
204.187801

>  <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>
1  9  5
2  12  5
5  13  6

$$$$
