6429282
 OpenBabel05082101102D

 24 23  0  0  0  0  0  0  0  0999 V2000
    8.0622    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5600    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
    2.0000   -2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  2  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6429282

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
123

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgIAAIAAQAAAAAAgAAIgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4Z)-nona-2,4-dienal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,4Z)-nona-2,4-dienal

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

>  <PUBCHEM_IUPAC_NAME>
(2E,4Z)-nona-2,4-dienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4Z)-nona-2,4-dienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4Z)-nona-2,4-dienal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C9H14O/c1-2-3-4-5-6-7-8-9-10/h5-9H,2-4H2,1H3/b6-5-,8-7+

>  <PUBCHEM_IUPAC_INCHIKEY>
ZHHYXNZJDGDGPJ-IGTJQSIKSA-N

>  <PUBCHEM_XLOGP3_AA>
2.7

>  <PUBCHEM_EXACT_MASS>
138.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
138.21

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CC=CC=O

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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

$$$$
