10857465
 OpenBabel05082101102D

 45 47  0  0  1  0  0  0  0  0999 V2000
    2.5836   -1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    0.4654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -0.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5298   -0.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5298   -1.0346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1719    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3798    1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5836    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1799    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2778    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1718    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6618   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9947   -0.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2660   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4739   -1.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8725   -0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1618    2.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7706    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973   -2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7944   -2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8346    0.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0462    0.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7899    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    2.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6751    2.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8769    2.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8398    1.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    1.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2198    0.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.1199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5391   -0.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9098   -2.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498   -2.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646   -0.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7918    0.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1790    1.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1213   -0.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2023   -0.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 13  1  6  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 19  1  1  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 14  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  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
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10857465

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
322

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEjAAAAAGgAAAAAAD0SggAICAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAACAAAEAAAAAAGAwPAPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran

>  <PUBCHEM_IUPAC_CAS_NAME>
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>R</I>,5<I>a</I><I>S</I>,9<I>a</I><I>S</I>,9<I>b</I><I>R</I>)-3<I>a</I>,6,6,9<I>a</I>-tetramethyl-2,4,5,5<I>a</I>,7,8,9,9<I>b</I>-octahydro-1<I>H</I>-benzo[e][1]benzofuran

>  <PUBCHEM_IUPAC_NAME>
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e]benzofuran

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H28O/c1-14(2)8-5-9-15(3)12(14)6-10-16(4)13(15)7-11-17-16/h12-13H,5-11H2,1-4H3/t12-,13+,15-,16+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
YPZUZOLGGMJZJO-LQKXBSAESA-N

>  <PUBCHEM_XLOGP3_AA>
4.7

>  <PUBCHEM_EXACT_MASS>
236.214016

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H28O

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.39

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CCC3(C2CCO3)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CCO3)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
9.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.214016

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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  13  6
3  18  5
4  19  5
5  15  6

$$$$
