5352768
 OpenBabel05082101102D

 30 29  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4031    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  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352768

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
139

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAEgABAIAIQACEAAAgAAIIYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl (Z)-oct-2-enoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-octenoic acid ethyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl (<I>Z</I>)-oct-2-enoate

>  <PUBCHEM_IUPAC_NAME>
ethyl (Z)-oct-2-enoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl (Z)-oct-2-enoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-oct-2-enoic acid ethyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h8-9H,3-7H2,1-2H3/b9-8-

>  <PUBCHEM_IUPAC_INCHIKEY>
AISZSTYLOVXFII-HJWRWDBZSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC(=O)OCC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C(=O)OCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
170.13068

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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

$$$$
