6438200
 OpenBabel05082101102D

 37 36  0  0  0  0  0  0  0  0999 V2000
    4.5981    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0600    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
   10.6603   -1.5600    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
   10.6603   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4048   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0063    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3176    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7162   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0403   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2803   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    2.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.9769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    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>
6438200

>  <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,4Z)-deca-2,4-dienoate

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

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

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4Z)-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-QNRZBPGKSA-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

$$$$
