3085817
 OpenBabel05082101102D

 38 39  0  0  1  0  0  0  0  0999 V2000
    5.5301   -1.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6641    0.3343    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6641   -0.6657    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7702    0.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5301    0.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641    0.3551    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8641   -0.6865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3961    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7702   -1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3961   -0.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962    0.3343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8962    1.2003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706    1.1843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6706   -1.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748    1.3388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765    1.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9286    1.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1316    1.3093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266    0.0462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3266   -0.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3765   -1.6794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1748   -1.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6082   -1.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0067   -0.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121    1.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.1705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879    0.3227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6879   -0.6541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3121   -1.7256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962   -0.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0162    0.3343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3962    0.9543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4331    0.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2062    1.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3592    1.5103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 10  1  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 15  1  6  0  0  0
  3  9  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 21  1  1  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 22  1  1  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 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 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3085817

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
209

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAA0QAAAAAAAAACQAAAAGgAAAAAADxSggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene

>  <PUBCHEM_IUPAC_CAS_NAME>
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydro-1-benzopyran

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>a</I><I>S</I>,6<I>R</I>,7<I>S</I>,8<I>a</I><I>R</I>)-3,3,6,7-tetramethyl-2,4,4<I>a</I>,5,6,7,8,8<I>a</I>-octahydrochromene

>  <PUBCHEM_IUPAC_NAME>
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4aS,6R,7S,8aR)-3,3,6,7-tetramethyl-2,4,4a,5,6,7,8,8a-octahydrochromene

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O/c1-9-5-11-7-13(3,4)8-14-12(11)6-10(9)2/h9-12H,5-8H2,1-4H3/t9-,10+,11+,12-/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
QJXQUYFHUHWIDD-NOOOWODRSA-N

>  <PUBCHEM_XLOGP3_AA>
3.8

>  <PUBCHEM_EXACT_MASS>
196.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2CC(COC2CC1C)(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C[C@H]2CC(CO[C@@H]2C[C@@H]1C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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  15  6
3  16  5
6  11  6
7  12  6

$$$$
