6366719
 OpenBabel05082101102D

 37 37  0  0  0  0  0  0  0  0999 V2000
    3.6750   -0.2306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -1.7306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -2.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180   -3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090   -4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750   -1.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    0.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    3.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4071    1.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.2694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3614   -2.4491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1844   -3.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9280   -2.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026   -4.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738   -4.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442   -4.8860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155   -4.3983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5970   -1.1480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1984   -1.8382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7531   -0.3132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1516    0.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0041    1.5794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1950    3.3520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7965    2.6618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4852    2.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8837    3.3771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440    1.4594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8931    4.2694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2731    4.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6531    4.2694    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  8  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6366719

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
203

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgABBIAIQACEAAEgAAIIAOIyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-hex-2-enyl] 2-cyclopentylacetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-cyclopentylacetic acid [(E)-hex-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-hex-2-enyl] 2-cyclopentylacetate

>  <PUBCHEM_IUPAC_NAME>
[(E)-hex-2-enyl] 2-cyclopentylacetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-hex-2-enyl] 2-cyclopentylethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclopentylacetic acid [(E)-hex-2-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-2-3-4-7-10-15-13(14)11-12-8-5-6-9-12/h4,7,12H,2-3,5-6,8-11H2,1H3/b7-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
XXVUXTVTKODKQZ-QPJJXVBHSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
210.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.31

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CCOC(=O)CC1CCCC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C/COC(=O)CC1CCCC1

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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

$$$$
