5356697
 OpenBabel05082101102D

 12 11  0  0  0  0  0  0  0  0999 V2000
    2.0000   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5356697

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
72

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAIAAAAAAACIAChSgAAAAAAAAAAICAAAAEAIAAAAAQAAAAAAAAAAgYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-penta-2,4-dienal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-penta-2,4-dienal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-penta-2,4-dienal

>  <PUBCHEM_IUPAC_NAME>
(2Z)-penta-2,4-dienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-penta-2,4-dienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-penta-2,4-dienal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2/b4-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
PPXGQLMPUIVFRE-ARJAWSKDSA-N

>  <PUBCHEM_XLOGP3_AA>
1

>  <PUBCHEM_EXACT_MASS>
82.041865

>  <PUBCHEM_MOLECULAR_FORMULA>
C5H6O

>  <PUBCHEM_MOLECULAR_WEIGHT>
82.1

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C=CC=CC=O

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
82.041865

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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

$$$$
