6421281
 OpenBabel05082101102D

 34 33  0  0  0  0  0  0  0  0999 V2000
    2.0000   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516   -0.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501   -1.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3082   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5482   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.9651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  2  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  2  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6421281

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
199

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgIAAIAAQAAAAAAgAAIgYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4Z,7Z)-trideca-2,4,7-trienal

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,4Z,7Z)-trideca-2,4,7-trienal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>Z</I>,7<I>Z</I>)-trideca-2,4,7-trienal

>  <PUBCHEM_IUPAC_NAME>
(2E,4Z,7Z)-trideca-2,4,7-trienal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4Z,7Z)-trideca-2,4,7-trienal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4Z,7Z)-trideca-2,4,7-trienal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H20O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h6-7,9-13H,2-5,8H2,1H3/b7-6-,10-9-,12-11+

>  <PUBCHEM_IUPAC_INCHIKEY>
BIXIZZVISIZZDM-JSHIYTDESA-N

>  <PUBCHEM_XLOGP3_AA>
4.2

>  <PUBCHEM_EXACT_MASS>
192.151415

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H20O

>  <PUBCHEM_MOLECULAR_WEIGHT>
192.3

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CC=CC=O

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
192.151415

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

>  <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

$$$$
