21003
 OpenBabel05082101102D

 27 28  0  0  1  0  0  0  0  0999 V2000
    2.0000   -0.7788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.9511    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -2.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125    0.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -0.2185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    1.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    0.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791    0.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355    1.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -1.3400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -0.5508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    2.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    2.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    2.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -2.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -2.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -2.1678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -2.6554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21003

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
156

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAAAAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclopentylcyclopentanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopentyl-1-cyclopentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclopentylcyclopentan-1-one

>  <PUBCHEM_IUPAC_NAME>
2-cyclopentylcyclopentan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclopentylcyclopentan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopentylcyclopentanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O/c11-10-7-3-6-9(10)8-4-1-2-5-8/h8-9H,1-7H2

>  <PUBCHEM_IUPAC_INCHIKEY>
CWZGKTMWPFTJCS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.6

>  <PUBCHEM_EXACT_MASS>
152.120115

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O

>  <PUBCHEM_MOLECULAR_WEIGHT>
152.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)C2CCCC2=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)C2CCCC2=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
152.120115

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
3  2  3

$$$$
