85803
 OpenBabel05082101102D

 25 25  0  0  1  0  0  0  0  0999 V2000
    3.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    1.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    3.0369    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  9  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  8  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>
85803

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
161

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIAAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl cyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
1-cyclohex-3-enecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl cyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl cyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl cyclohex-3-ene-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cyclohex-3-ene-1-carboxylic acid ethyl ester

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

>  <PUBCHEM_IUPAC_INCHIKEY>
BYNLHLLOIZDKIC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
2

>  <PUBCHEM_EXACT_MASS>
154.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
154.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CCC=CC1

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CCC=CC1

>  <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  9  3

$$$$
