5362592
 OpenBabel05082101102D

 37 36  0  0  0  0  0  0  0  0999 V2000
    4.5981    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0600    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
    2.0000   -0.0600    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
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683   -0.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483    0.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 36  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362592

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
205

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABACIACDSCAAAAAAgAAAICAAAAEgIBAIAIQACEAAAgAAIoYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
propyl (2E,4E)-deca-2,4-dienoate

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-deca-2,4-dienoic acid propyl ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
propyl (2<I>E</I>,4<I>E</I>)-deca-2,4-dienoate

>  <PUBCHEM_IUPAC_NAME>
propyl (2E,4E)-deca-2,4-dienoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
propyl (2E,4E)-deca-2,4-dienoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-deca-2,4-dienoic acid propyl ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O2/c1-3-5-6-7-8-9-10-11-13(14)15-12-4-2/h8-11H,3-7,12H2,1-2H3/b9-8+,11-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
RKDOXCGYGLYOBV-BNFZFUHLSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
210.16198

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
210.31

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C=C/C(=O)OCCC

>  <PUBCHEM_CACTVS_TPSA>
26.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
210.16198

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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

$$$$
