1738122
 OpenBabel05082101102D

 38 38  0  0  1  0  0  0  0  0999 V2000
    7.9575   -1.3157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -1.6759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -2.9630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3884   -1.6248    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1974   -1.0370    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6974   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1974   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6974   -2.5758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064   -1.6248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4374   -1.3157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    0.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.9849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    1.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    2.9630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9500   -2.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7498   -0.7555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0910   -2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9854    0.5456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5868   -0.1446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326   -3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3039   -2.7047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7284   -0.7683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9488   -0.9340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2755   -0.1196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6740    0.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8514    2.0456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4529    1.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1415    1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5401    2.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5495    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9295    3.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095    2.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851   -1.8842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392   -2.7598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149   -2.8057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  1  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  1  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 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
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1738122

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
248

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGIzuCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[(1R,2S)-3-oxo-2-pentyl-cyclopentyl]acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1R,2S)-3-oxo-2-pentylcyclopentyl]acetic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[(1<I>R</I>,2<I>S</I>)-3-oxo-2-pentylcyclopentyl]acetate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[(1R,2S)-3-oxo-2-pentylcyclopentyl]acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(1R,2S)-3-oxidanylidene-2-pentyl-cyclopentyl]ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1R,2S)-2-amyl-3-keto-cyclopentyl]acetic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h10-11H,3-9H2,1-2H3/t10-,11+/m1/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
KVWWIYGFBYDJQC-MNOVXSKESA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
226.156895

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.31

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@H]1[C@H](CCC1=O)CC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
226.156895

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
4  10  6
5  7  6

$$$$
