929262
 OpenBabel05082101102D

 44 46  0  0  1  0  0  0  0  0999 V2000
    3.5836   -1.3394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958    0.4654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2619   -0.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5298   -0.0346    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1719    0.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -1.0346    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2619   -1.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3798    1.5069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3958   -1.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1799    1.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2778    2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5836    0.2701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298    0.9654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1718    0.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618   -0.3995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -2.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.5346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9947   -0.4653    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2660   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4739   -1.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   -0.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1618    2.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7706    1.3914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9973   -2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944   -2.0096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7899    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3935    2.0959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6751    2.5106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8769    2.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8346    0.8370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0462    0.5793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8398    1.5023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    1.2754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2198    0.4284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1646   -0.1593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7918    0.4535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1790    1.0806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1214   -0.7033    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9656   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2023   -0.0958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098   -2.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5298   -2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1498   -2.0346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  6  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  1  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  1  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  6  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 12  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 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  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
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
929262

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
387

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAEjAAAAAGgAAAAAAD0SAgAACCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGKyPCPgAAAAAAAAADAAAYAADAAAAAAAAAAAA==

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

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

>  <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-1,4,5,5<I>a</I>,7,8,9,9<I>b</I>-octahydrobenzo[e][1]benzofuran-2-one

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H26O2/c1-14(2)7-5-8-15(3)11(14)6-9-16(4)12(15)10-13(17)18-16/h11-12H,5-10H2,1-4H3/t11-,12+,15-,16+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IMKJGXCIJJXALX-SHUKQUCYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.3

>  <PUBCHEM_EXACT_MASS>
250.19328

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H26O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
250.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CCCC2(C1CCC3(C2CC(=O)O3)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2CC(=O)O3)C)(C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.19328

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
3  14  6
4  19  5
5  20  5
7  17  6

$$$$
