162030
 OpenBabel05082101102D

 37 37  0  0  1  0  0  0  0  0999 V2000
    7.2144   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590   -2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.6248    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4543   -1.0370    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9543   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    2.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    0.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -0.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -0.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -0.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309    0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    2.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.4843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.2655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8063    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 10  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  9 12  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 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  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
M  END
>  <PUBCHEM_COMPOUND_CID>
162030

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
233

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACAAAAAAAIAIAQAAAAAAAAAAAAAAEAAAAAABIAAAAAAAAAAAAAAAEIisCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetonyl-2-pentyl-cyclopentanone

>  <PUBCHEM_IUPAC_CAS_NAME>
3-(2-oxopropyl)-2-pentyl-1-cyclopentanone

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-(2-oxopropyl)-2-pentylcyclopentan-1-one

>  <PUBCHEM_IUPAC_NAME>
3-(2-oxopropyl)-2-pentylcyclopentan-1-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(2-oxidanylidenepropyl)-2-pentyl-cyclopentan-1-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetonyl-2-amyl-cyclopentanone

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-3-4-5-6-12-11(9-10(2)14)7-8-13(12)15/h11-12H,3-9H2,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
PMVDYAQAPLAXSY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2.5

>  <PUBCHEM_EXACT_MASS>
210.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1C(CCC1=O)CC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1C(CCC1=O)CC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
34.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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  9  3
4  6  3

$$$$
