15775286
 OpenBabel05082101102D

 35 35  0  0  1  0  0  0  0  0999 V2000
    7.2144   -1.5094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.1785    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.5312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.2306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.6453   -1.8184    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9543   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -0.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309    0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    1.8520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    1.1618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8063    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5663    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.4591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  1  0  0  0  0
  2 15  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  6  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 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
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 13  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  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
M  END
>  <PUBCHEM_COMPOUND_CID>
15775286

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
235

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGLzuCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (1R,2S)-3-oxo-2-pentyl-cyclopentanecarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S)-3-oxo-2-pentyl-1-cyclopentanecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (1<I>R</I>,2<I>S</I>)-3-oxo-2-pentylcyclopentane-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl (1R,2S)-3-oxo-2-pentylcyclopentane-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (1R,2S)-3-oxidanylidene-2-pentyl-cyclopentane-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2S)-2-amyl-3-keto-cyclopentanecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H20O3/c1-3-4-5-6-9-10(12(14)15-2)7-8-11(9)13/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
UQWSOBVONQGHLN-VHSXEESVSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
212.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C12H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
212.28

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

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

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
212.141244

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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  7  6
5  11  5

$$$$
