5352770
 OpenBabel05082101102D

 30 29  0  0  0  0  0  0  0  0999 V2000
    3.7320    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.6650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.2151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6531    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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  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>
5352770

>  <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>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAABAAAQACAAAEgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18O2/c1-3-5-6-7-8-9-10(11)12-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6-

>  <PUBCHEM_IUPAC_INCHIKEY>
WRUZCQAJIHSQPL-SREVYHEPSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
170.13068

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H18O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
170.25

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC/C=C\CCC(=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

$$$$
