3020011
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    4.2634    2.4920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7579   -0.3057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8913    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.7694    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5823   -0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6646    1.4739    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4945    1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3338    2.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2473    1.8103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1646    0.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -1.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1428    0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3222    0.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    0.7186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9699   -0.6724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5175   -1.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1888   -0.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3269    0.9539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9961    1.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1301    2.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    1.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6437    2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8322    2.5815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8537    1.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389    2.4000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2076    0.1992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7628    0.8158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1933    1.0971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8615    0.0758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349   -2.7442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -3.0584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677   -2.2398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6356   -1.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  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  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 16  2  0  0  0  0
  8  9  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  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
 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 15  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3020011

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
432

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAYMAAAAAAAAAAAAAAAAAAAAAGgAAAAAADwSAgAACAAAAAACIAoBSAAAAAAAgAAAAAAEAAAgAABIIAQAAAAAAgAAAAAEIiMCPAAAAAAAAAAAAAAAAAAAAAQAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-isopropenyl-1-methyl-2-methylene-cyclopentanecarbonyl)cyclopentanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[[1-methyl-2-methylene-3-(1-methylethenyl)cyclopentyl]-oxomethyl]-1-cyclopentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentanecarbonyl)cyclopentan-1-one

>  <PUBCHEM_IUPAC_NAME>
2-(1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentanecarbonyl)cyclopentan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-methyl-2-methylidene-3-prop-1-en-2-yl-cyclopentyl)carbonylcyclopentan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-isopropenyl-1-methyl-2-methylene-cyclopentanecarbonyl)cyclopentanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22O2/c1-10(2)12-8-9-16(4,11(12)3)15(18)13-6-5-7-14(13)17/h12-13H,1,3,5-9H2,2,4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
YJGPAVJDRYYIKH-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
246.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
246.34

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C1CCC(C1=C)(C)C(=O)C2CCCC2=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C1CCC(C1=C)(C)C(=O)C2CCCC2=O

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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  10  3
5  14  3
9  8  3

$$$$
