21158617
 OpenBabel05082101102D

 23 22  0  0  0  0  0  0  0  0999 V2000
    8.5991   -0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21158617

>  <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>
AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-oct-6-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-6-octenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-oct-6-enal

>  <PUBCHEM_IUPAC_NAME>
(Z)-oct-6-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-oct-6-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-oct-6-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H14O/c1-2-3-4-5-6-7-8-9/h2-3,8H,4-7H2,1H3/b3-2-

>  <PUBCHEM_IUPAC_INCHIKEY>
KVNBGNGISDIZRP-IHWYPQMZSA-N

>  <PUBCHEM_XLOGP3_AA>
1.9

>  <PUBCHEM_EXACT_MASS>
126.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
126.2

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CCCCCC=O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C\CCCCC=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

$$$$
