24986
 OpenBabel05082101102D

 26 27  0  0  1  0  0  0  0  0999 V2000
    3.4188   -1.2703    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9886   -2.0023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2103    0.3152    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4692    1.2811    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.8376   -0.2768    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.7325    2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956    0.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6093   -0.1936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8681    0.7723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4150   -1.1831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9962   -2.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2284   -0.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4551    0.6613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2696   -0.7216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0503    2.7961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    2.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3013    1.2516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    0.4597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8956   -0.7435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4180    1.0587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9422   -2.7942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951   -2.3371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9460   -1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.3178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0540   -2.8814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  2  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
24986

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
220

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwMAAAAAAAAAAAAAAAAAAAAYIAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQCggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABIAAQACAAAEgAAIAAOIyDCOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-bicyclo[2.2.1]hept-5-enecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
bicyclo[2.2.1]hept-5-ene-2-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H14O2/c1-2-12-10(11)9-6-7-3-4-8(9)5-7/h3-4,7-9H,2,5-6H2,1H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FCCGTJAGEHZPBF-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
166.09938

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H14O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
166.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCOC(=O)C1CC2CC1C=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCOC(=O)C1CC2CC1C=C2

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
166.09938

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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
4  6  3
5  10  3

$$$$
