637564
 OpenBabel05082101102D

 15 14  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
637564

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
90.4

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAAAAAICAAAAEAIAAAAAQAAAAAAAAAAgYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-hexa-2,4-dienal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-hexa-2,4-dienal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>)-hexa-2,4-dienal

>  <PUBCHEM_IUPAC_NAME>
(2E,4E)-hexa-2,4-dienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-hexa-2,4-dienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-hexa-2,4-dienal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H8O/c1-2-3-4-5-6-7/h2-6H,1H3/b3-2+,5-4+

>  <PUBCHEM_IUPAC_INCHIKEY>
BATOPAZDIZEVQF-MQQKCMAXSA-N

>  <PUBCHEM_XLOGP3_AA>
1.2

>  <PUBCHEM_EXACT_MASS>
96.057515

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H8O

>  <PUBCHEM_MOLECULAR_WEIGHT>
96.13

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC=CC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/C=O

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
96.057515

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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

$$$$
