5352774
 OpenBabel05082101102D

 27 26  0  0  0  0  0  0  0  0999 V2000
    2.8660    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.1531    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  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 10  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  2  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352774

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
128

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACAgAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABAAAQAAAAAEgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl (Z)-oct-4-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-4-octenoic acid methyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
methyl (<I>Z</I>)-oct-4-enoate

>  <PUBCHEM_IUPAC_NAME>
methyl (Z)-oct-4-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl (Z)-oct-4-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-oct-4-enoic acid methyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H16O2/c1-3-4-5-6-7-8-9(10)11-2/h5-6H,3-4,7-8H2,1-2H3/b6-5-

>  <PUBCHEM_IUPAC_INCHIKEY>
SSPBQLGVUAXSMH-WAYWQWQTSA-N

>  <PUBCHEM_XLOGP3_AA>
2.4

>  <PUBCHEM_EXACT_MASS>
156.11503

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H16O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
156.22

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CCCC(=O)OC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C\CCC(=O)OC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
156.11503

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
