162409
 OpenBabel05082101102D

 22 22  0  0  0  0  0  0  0  0999 V2000
    3.6750    1.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    0.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    2.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -2.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -2.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -1.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -0.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2721    0.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    1.7325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0780    2.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2311    2.8064    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  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  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
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162409

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
151

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADACAgAICCAAABACIAiDSCAAAAAAgAAAACAAAAEgABAIAIQAAEAAAgAAIIQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-cyclopentylideneacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopentylideneacetic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-cyclopentylideneacetate

>  <PUBCHEM_IUPAC_NAME>
methyl 2-cyclopentylideneacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-cyclopentylideneethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopentylideneacetic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H12O2/c1-10-8(9)6-7-4-2-3-5-7/h6H,2-5H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZDBCSZOFHPULAS-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
140.08373

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H12O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
140.18

>  <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C=C1CCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C=C1CCCC1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
140.08373

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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

$$$$
