5367719
 OpenBabel05082101102D

 36 36  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  3  0  0  0  0  0  0  0  0  0
    6.1974   -1.0370    0.0000 C   0  0  3  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
    6.6974   -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
    6.1974   -0.0370    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
    3.6942   -1.9849    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
    7.9295    1.9630    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
    7.9295    2.9630    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
    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
    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
    7.6004    0.1530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    1.7730    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  8  2  0  0  0  0
  2 12  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367719

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
281

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQSAgAICCAAABACIAKDSCAAAAAAgAAAICAEAAAgAABIAAQAAAAAEgAAIAAOIzqCugAAAAAAAAAAAAAAAAAAAAAAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[3-oxo-2-[(<I>E</I>)-pent-2-enyl]cyclopentyl]acetate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-[3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[3-oxidanylidene-2-[(E)-pent-2-enyl]cyclopentyl]ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[3-keto-2-[(E)-pent-2-enyl]cyclopentyl]acetic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3/b5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
GEWDNTWNSAZUDX-SNAWJCMRSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
224.141244

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
224.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCC1C(CCC1=O)CC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C=C/CC1C(CCC1=O)CC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
224.141244

>  <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>
1

>  <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  9  3
5  10  3

$$$$
