114454
 OpenBabel05082101102D

 32 32  0  0  1  0  0  0  0  0999 V2000
    2.0000   -1.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -1.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5691   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3125   -1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1355   -2.3205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8791   -1.5314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5480    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1495   -0.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367    0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4140    1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155    0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7042    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1027    1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2801    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8815    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6682    2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8951    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0482    3.5564    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 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 11  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 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
114454

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
140

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIiMCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hexylcyclopentanone

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hexyl-1-cyclopentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hexylcyclopentan-1-one

>  <PUBCHEM_IUPAC_NAME>
2-hexylcyclopentan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hexylcyclopentan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hexylcyclopentanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O/c1-2-3-4-5-7-10-8-6-9-11(10)12/h10H,2-9H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
JTHVYOIHZNYRCC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.5

>  <PUBCHEM_EXACT_MASS>
168.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
168.28

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1CCCC1=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1CCCC1=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
168.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
