6438191
 OpenBabel05082101102D

 44 44  0  0  1  0  0  0  0  0999 V2000
    7.7212   -0.7000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0481   -1.1483    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7893   -0.1824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    0.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3410   -1.8554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2235    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0141   -1.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4915    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.5966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    1.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1163   -0.6306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5998   -2.8213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914    0.8353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0895    2.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2503   -0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2729   -2.3730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4866   -0.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3318    0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594   -0.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6428    0.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6196    0.8417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794    1.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310    2.3002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5991    2.3119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9088    1.9134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3575    2.8213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7363   -0.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -0.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010   -2.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7603   -3.4202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1987   -2.6608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3995    1.6644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6265    2.5113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7795    2.7382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -0.5081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6740   -2.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4334   -2.9719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8718   -2.2126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    1.5805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3853    1.0467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9191    0.3511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 11  2  0  0  0  0
  6 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
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 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
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 15 37  1  0  0  0  0
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 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6438191

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
382

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone

>  <PUBCHEM_IUPAC_CAS_NAME>
1-[(2Z,5Z,9Z)-2,6,10-trimethyl-1-cyclododeca-2,5,9-trienyl]ethanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(2<I>Z</I>,5<I>Z</I>,9<I>Z</I>)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone

>  <PUBCHEM_IUPAC_NAME>
1-[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[(2Z,5Z,9Z)-2,6,10-trimethylcyclododeca-2,5,9-trien-1-yl]ethanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26O/c1-13-7-5-8-14(2)11-12-17(16(4)18)15(3)10-6-9-13/h8-10,17H,5-7,11-12H2,1-4H3/b13-9-,14-8-,15-10-

>  <PUBCHEM_IUPAC_INCHIKEY>
QWAUHUKNKGMBBD-GDAKKANCSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
246.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCCC(=CCC=C(C(CC1)C(=O)C)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C/1=C/CC/C(=C\C/C=C(\C(CC1)C(=O)C)/C)/C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.198365

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <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  7  3

$$$$
