6437544
 OpenBabel05082101102D

 45 44  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6804   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3004    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 14  2  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 17  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6437544

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
197

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAAgABAIAIQACEAAAgAAIIAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
[(E)-tridec-2-enyl] acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
acetic acid [(E)-tridec-2-enyl] ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
[(<I>E</I>)-tridec-2-enyl] acetate

>  <PUBCHEM_IUPAC_NAME>
[(E)-tridec-2-enyl] acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(E)-tridec-2-enyl] ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid [(E)-tridec-2-enyl] ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-17-15(2)16/h12-13H,3-11,14H2,1-2H3/b13-12+

>  <PUBCHEM_IUPAC_INCHIKEY>
UEGGJCHDRZTQMF-OUKQBFOZSA-N

>  <PUBCHEM_XLOGP3_AA>
5.8

>  <PUBCHEM_EXACT_MASS>
240.20893

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H28O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
240.38

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCC=CCOC(=O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCC/C=C/COC(=O)C

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.20893

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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

$$$$
