240122
 OpenBabel05082101102D

 47 48  0  0  1  0  0  0  0  0999 V2000
    3.6155    1.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667    0.8764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702    0.4056    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6290    0.0134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6339   -0.9866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8440    0.6330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5736    0.3228    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8552   -1.6140    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4408   -0.4975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8792   -1.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5817   -1.2866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1613   -0.4790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2428    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796    1.2749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0826   -2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    0.5569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0216    1.8117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6274    1.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0260    0.3062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3268    1.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5722    1.1902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1857    0.4221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190   -2.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9542   -0.1134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9580   -0.8865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2754   -1.5373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8823   -2.0163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3335   -1.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1206   -1.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6242   -0.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6201   -0.0619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4698    1.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0692    1.8652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2893    1.4646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4789   -2.7287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2236   -3.1915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6864   -2.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0752    1.0397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9813    0.1680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8531    0.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4105    1.3289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5043    2.2007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6326    2.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4828    2.9768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6110    3.0706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5172    2.1988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  3 20  1  6  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  7 23  1  6  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  6  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  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
 18 19  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
240122

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
392

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAABAAAAADAAAAAGgAAAAAADUSAgAACCAAABACIAgDQCAAAAAAgAAAACAAAAAgAAAIAAAACAAAEgAAIAAOAwPAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[1-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]-1-methyl-ethyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid 2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(3<I>S</I>,5<I>R</I>,8<I>S</I>)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl acetate

>  <PUBCHEM_IUPAC_NAME>
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]propan-2-yl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [1-[(3S,5R,8S)-3,8-dimethyl-1,2,3,4,5,6,7,8-octahydroazulen-5-yl]-1-methyl-ethyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H28O2/c1-11-6-8-14(17(4,5)19-13(3)18)10-16-12(2)7-9-15(11)16/h11-12,14H,6-10H2,1-5H3/t11-,12-,14+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
DRFSOBZVMGLICQ-SGMGOOAPSA-N

>  <PUBCHEM_XLOGP3_AA>
3.6

>  <PUBCHEM_EXACT_MASS>
264.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
264.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(CC2=C1CCC2C)C(C)(C)OC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CC[C@H](CC2=C1CC[C@@H]2C)C(C)(C)OC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
3  20  6
7  14  5
8  15  5

$$$$
