6435869
 OpenBabel05082101102D

 23 22  0  0  0  0  0  0  0  0999 V2000
    8.0622    0.1900    0.0000 O   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
    4.5981    0.1900    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
    3.7320    0.6900    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
    2.8660   -0.8100    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
    7.1962    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2849    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
    2.3291    0.5000    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
    3.4766   -0.7023    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
    1.4631   -1.6200    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
    7.1962    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435869

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
84.6

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAIIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-oct-5-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-5-octenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-oct-5-enal

>  <PUBCHEM_IUPAC_NAME>
(Z)-oct-5-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-oct-5-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-oct-5-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h3-4,8H,2,5-7H2,1H3/b4-3-

>  <PUBCHEM_IUPAC_INCHIKEY>
ZUSUVEKHEZURSD-ARJAWSKDSA-N

>  <PUBCHEM_XLOGP3_AA>
1.8

>  <PUBCHEM_EXACT_MASS>
126.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC=CCCCC=O

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
126.104465

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
9

>  <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

$$$$
