162249
 OpenBabel05082101102D

 38 38  0  0  1  0  0  0  0  0999 V2000
    7.2144   -1.7594    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.4285    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4863   -0.7812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -1.4806    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6453   -2.0684    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9543   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4543   -0.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9543   -3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -2.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.7594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1863    2.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0524    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9018   -1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.4560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2422    0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8437   -0.5882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895   -3.6360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -3.1483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5324   -0.5632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9309    0.1271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1082    1.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7097    0.9118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3984    0.9368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7969    1.6271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9743    3.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5757    2.4118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3624    2.4825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5893    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7424    3.5564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.5298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.9279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.7091    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 16  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 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  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 10  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 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 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>
162249

>  <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAICCAAABAAIAICQCAAAAAAAAAAAAAEAAAAAABIAAAAAAAAEAAAAAAGLzuCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-hexyl-3-oxo-cyclopentanecarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hexyl-3-oxo-1-cyclopentanecarboxylic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-hexyl-3-oxocyclopentane-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-hexyl-3-oxocyclopentane-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-hexyl-3-oxidanylidene-cyclopentane-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hexyl-3-keto-cyclopentanecarboxylic acid methyl ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
IPWBXORAIBJDDQ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3

>  <PUBCHEM_EXACT_MASS>
226.156895

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
226.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1C(CCC1=O)C(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1C(CCC1=O)C(=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>
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>
4  7  3
5  11  3

$$$$
