11788274
 OpenBabel05082101102D

 18 17  0  0  0  0  0  0  0  0999 V2000
    7.1962   -0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    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
    2.0000    1.3100    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   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    0.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    1.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7731    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
    4.5981    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  2  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11788274

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
101

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgIAAAAAQAAAAAAAAAIgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10O/c1-2-3-4-5-6-7-8/h3-7H,2H2,1H3/b4-3-,6-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
SATICYYAWWYRAM-DNVGVPOPSA-N

>  <PUBCHEM_XLOGP3_AA>
1.6

>  <PUBCHEM_EXACT_MASS>
110.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C7H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
110.15

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CC=CC=O

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
110.073165

>  <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

$$$$
