1549236
 OpenBabel05082101102D

 16 15  0  0  0  0  0  0  0  0999 V2000
    2.5369    1.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6210   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549236

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgCIACDSCAAAAAAAAAAICAAAAEAIBAAAAQAAEAAAAAAAkYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z,4E)-hexa-2,4-dienoic acid

>  <PUBCHEM_IUPAC_CAS_NAME>
(2Z,4E)-hexa-2,4-dienoic acid

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>,4<I>E</I>)-hexa-2,4-dienoic acid

>  <PUBCHEM_IUPAC_NAME>
(2Z,4E)-hexa-2,4-dienoic acid

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z,4E)-hexa-2,4-dienoic acid

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z,4E)-hexa-2,4-dienoic acid

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4-

>  <PUBCHEM_IUPAC_INCHIKEY>
WSWCOQWTEOXDQX-IAROGAJJSA-N

>  <PUBCHEM_XLOGP3>
1.3

>  <PUBCHEM_EXACT_MASS>
112.052429

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
112.13

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

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C\C(=O)O

>  <PUBCHEM_CACTVS_TPSA>
37.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
112.052429

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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

$$$$
