10877336
 OpenBabel05082101102D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.6750    1.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.2306    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -0.9491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -2.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -2.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -3.3860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970    0.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -0.3382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2077   -1.6268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6734   -3.2710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531    1.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    1.8771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1611    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    3.3894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9211    2.7694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10877336

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
161

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOISAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-cyclopent-2-en-1-ylacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1-cyclopent-2-enyl)acetic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-cyclopent-2-en-1-ylacetate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-cyclopent-2-en-1-ylacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-cyclopent-2-en-1-ylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopent-2-en-1-ylacetic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O2/c1-2-11-9(10)7-8-5-3-4-6-8/h3,5,8H,2,4,6-7H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
UEPHOITVJAVVRX-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
154.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)CC1CCC=C1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)CC1CCC=C1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
154.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
3  6  3

$$$$
