20836326
 OpenBabel05082101102D

 33 32  0  0  0  0  0  0  0  0999 V2000
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20836326

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
150

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAEAAAgAAAIAAQACAAAAwAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(Z)-oct-3-enyl] propanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
propanoic acid [(Z)-oct-3-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>Z</I>)-oct-3-enyl] propanoate

>  <PUBCHEM_IUPAC_NAME>
[(Z)-oct-3-enyl] propanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(Z)-oct-3-enyl] propanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid [(Z)-oct-3-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H20O2/c1-3-5-6-7-8-9-10-13-11(12)4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7-

>  <PUBCHEM_IUPAC_INCHIKEY>
NTQOADMSKSBQCI-FPLPWBNLSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
184.14633

>  <PUBCHEM_MOLECULAR_FORMULA>
C11H20O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
184.27

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CCCOC(=O)CC

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCC/C=C\CCOC(=O)CC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
184.14633

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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

$$$$
