3085812
 OpenBabel05082101102D

 41 41  0  0  1  0  0  0  0  0999 V2000
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  2  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
    6.3301    0.5000    0.0000 C   0  0  0  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
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    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
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.8923    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
    3.5200   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 18  1  6  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3085812

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
309

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIAiDSCAAAAAAgAAAACAAAAAgAAAIAAQACAAAEgAAIAAOAwOAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(1S)-3-(4-methylpent-3-enyl)-1-cyclohex-3-enyl]methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(1<I>S</I>)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate

>  <PUBCHEM_IUPAC_NAME>
[(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(1S)-3-(4-methylpent-3-enyl)cyclohex-3-en-1-yl]methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O2/c1-12(2)6-4-7-14-8-5-9-15(10-14)11-17-13(3)16/h6,8,15H,4-5,7,9-11H2,1-3H3/t15-/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
IIUKCYITROTKFB-HNNXBMFYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.7

>  <PUBCHEM_EXACT_MASS>
236.17763

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
236.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1=CCCC(C1)COC(=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCCC1=CCC[C@@H](C1)COC(=O)C)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.17763

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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  8  5

$$$$
