8710
 OpenBabel05082101102D

 35 35  0  0  1  0  0  0  0  0999 V2000
    2.0000   -2.2594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.9806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.6991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -2.8205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -2.0314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480   -0.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -1.0882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -4.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -3.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -3.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -4.1360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -1.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.3729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    0.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    0.4368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    2.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    1.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5702    1.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9687    2.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9782    3.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    4.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7382    3.5194    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  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  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 11  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 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8710

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-heptylcyclopentanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-heptyl-1-cyclopentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-heptylcyclopentan-1-one

>  <PUBCHEM_IUPAC_NAME>
2-heptylcyclopentan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-heptylcyclopentan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-heptylcyclopentanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H22O/c1-2-3-4-5-6-8-11-9-7-10-12(11)13/h11H,2-10H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PJXHBTZLHITWFX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
182.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCC1CCCC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCC1CCCC1=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.167065

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
2  4  3

$$$$
