6437428
 OpenBabel05082101102D

 40 40  0  0  1  0  0  0  0  0999 V2000
    2.0000   -2.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    3.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -3.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -2.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -3.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -4.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1630   -1.0406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    0.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    0.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    2.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    1.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0701    1.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2231    1.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4501    0.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5342    3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611    4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9142    4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8021    4.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9552    4.0794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1821    3.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  2  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  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
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437428

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
293

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAACIAqBSAAAAAAAgAAAACAEAAAgAABIAAQAAAAAAgAAIAAMIiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-1-cyclopentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2<I>E</I>)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopentanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-12(2)6-4-7-13(3)10-11-14-8-5-9-15(14)16/h6,10,14H,4-5,7-9,11H2,1-3H3/b13-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
ZNSALEJHPSBXDK-JLHYYAGUSA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC(=CCC1CCCC1=O)C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=CCC/C(=C/CC1CCCC1=O)/C)C

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <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

$$$$
