5364497
 OpenBabel05082101102D

 53 52  0  0  0  0  0  0  0  0999 V2000
   15.8564   -0.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -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
   12.3923   -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
   13.2583   -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
   14.1244   -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
    3.7320    0.0600    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
    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
   14.9904   -1.4400    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
    9.3957   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569   -1.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5229   -0.4651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7258   -0.4651    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
    4.3426   -0.0477    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
    3.1951   -1.2500    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
    2.6540   -0.0226    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
    3.0781    2.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -2.0600    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
    1.4631    2.3700    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 18  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3  5  1  0  0  0  0
  3 22  1  0  0  0  0
  3 23  1  0  0  0  0
  4  6  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 18  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 15  2  0  0  0  0
 13 42  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
 17 19  1  0  0  0  0
 17 48  1  0  0  0  0
 17 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 19 53  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364497

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
196

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-octadec-13-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-13-octadecenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-octadec-13-enal

>  <PUBCHEM_IUPAC_NAME>
(Z)-octadec-13-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-octadec-13-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-octadec-13-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H34O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h5-6,18H,2-4,7-17H2,1H3/b6-5-

>  <PUBCHEM_IUPAC_INCHIKEY>
QIRGIHPYVVKWTO-WAYWQWQTSA-N

>  <PUBCHEM_XLOGP3_AA>
7.2

>  <PUBCHEM_EXACT_MASS>
266.260966

>  <PUBCHEM_MOLECULAR_FORMULA>
C18H34O

>  <PUBCHEM_MOLECULAR_WEIGHT>
266.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CCCCCCCCCCCCC=O

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
266.260966

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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

$$$$
