5486616
 OpenBabel05082101102D

 29 29  0  0  1  0  0  0  0  0999 V2000
    6.3203    1.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5883    1.2172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -0.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4543   -0.2828    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2633   -0.8706    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9543   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -1.8217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -0.5616    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2144   -0.5616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543    0.7172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863    0.4166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.2307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0442   -1.4716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -0.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7017   -1.3090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -1.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -2.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -2.4383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -1.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1046   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4059   -1.1513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8040   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0228    0.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0927    0.5455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574    1.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8798    0.2876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0800   -1.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 29  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  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 14  1  1  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  1  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  6  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  1  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5486616

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
212

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCggAICCAAAAgAIAAiQiAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIzuCOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,2S,5R)-2-methyl-5-[(1R)-1-methyl-2-oxo-ethyl]cyclopentanecarboxylic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]-1-cyclopentanecarboxylic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>R</I>,2<I>S</I>,5<I>R</I>)-2-methyl-5-[(2<I>R</I>)-1-oxopropan-2-yl]cyclopentane-1-carboxylic acid

>  <PUBCHEM_IUPAC_NAME>
(1R,2S,5R)-2-methyl-5-[(2R)-1-oxopropan-2-yl]cyclopentane-1-carboxylic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,2S,5R)-2-methyl-5-[(2R)-1-oxidanylidenepropan-2-yl]cyclopentane-1-carboxylic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,2R,5S)-2-[(1R)-2-keto-1-methyl-ethyl]-5-methyl-cyclopentanecarboxylic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H16O3/c1-6-3-4-8(7(2)5-11)9(6)10(12)13/h5-9H,3-4H2,1-2H3,(H,12,13)/t6-,7-,8+,9+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
RGTMAXSVLBZNEL-RBXMUDONSA-N

>  <PUBCHEM_XLOGP3_AA>
1.7

>  <PUBCHEM_EXACT_MASS>
184.109944

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H16O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.23

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC(C1C(=O)O)C(C)C=O

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

>  <PUBCHEM_CACTVS_TPSA>
54.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.109944

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <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  14  5
5  11  6
6  10  5
9  12  6

$$$$
