100968
 OpenBabel05082101102D

 42 42  0  0  1  0  0  0  0  0999 V2000
    8.0622    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962    0.0000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    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
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 17  1  0  0  0  0
  2 10  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 19  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
100968

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
331

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAAAAAADQSggAICCAAABACIAqDSCAAAAAAgAAAACAEAAEgAABIAAQACAAAEwAAIAQOIzuCugAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 2-methyl-4-oxo-6-pentyl-cyclohex-2-ene-1-carboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4-oxo-6-pentyl-1-cyclohex-2-enecarboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
ethyl 2-methyl-4-oxo-6-pentylcyclohex-2-ene-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 2-methyl-4-oxidanylidene-6-pentyl-cyclohex-2-ene-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-amyl-4-keto-2-methyl-cyclohex-2-ene-1-carboxylic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O3/c1-4-6-7-8-12-10-13(16)9-11(3)14(12)15(17)18-5-2/h9,12,14H,4-8,10H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
ZJLHQWGPVWXKME-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.3

>  <PUBCHEM_EXACT_MASS>
252.172545

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O3

>  <PUBCHEM_MOLECULAR_WEIGHT>
252.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC1CC(=O)C=C(C1C(=O)OCC)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCC1CC(=O)C=C(C1C(=O)OCC)C

>  <PUBCHEM_CACTVS_TPSA>
43.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.172545

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
4  6  3
5  13  3

$$$$
