5364495
 OpenBabel05082101102D

 47 46  0  0  0  0  0  0  0  0999 V2000
   14.1244    0.9400    0.0000 O   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
    8.0622    1.4400    0.0000 C   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
    7.1962    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
    6.3301    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
    5.4641    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
    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
    2.8660   -0.5600    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   -1.5600    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
    2.0000   -2.0600    0.0000 C   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
    9.3267    0.4651    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
    7.6636    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
    9.3957    1.9150    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
    7.5947    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
   11.0588    0.4651    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
    5.9316    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
   11.1278    1.9150    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
    5.8626    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
   12.7908    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
    3.9441   -0.6426    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
    2.6540    0.0226    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
    3.1951    1.2500    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
    3.4766   -1.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.0600    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
    1.4631   -2.3700    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 16  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 14  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 17  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5364495

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
172

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
13

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAEAAAgAABIAAQAAAAAAgAAIAAMIiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-hexadec-11-enal

>  <PUBCHEM_IUPAC_CAS_NAME>
(Z)-11-hexadecenal

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-hexadec-11-enal

>  <PUBCHEM_IUPAC_NAME>
(Z)-hexadec-11-enal

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-hexadec-11-enal

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-hexadec-11-enal

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h5-6,16H,2-4,7-15H2,1H3/b6-5-

>  <PUBCHEM_IUPAC_INCHIKEY>
AMTITFMUKRZZEE-WAYWQWQTSA-N

>  <PUBCHEM_XLOGP3_AA>
6.1

>  <PUBCHEM_EXACT_MASS>
238.229666

>  <PUBCHEM_MOLECULAR_FORMULA>
C16H30O

>  <PUBCHEM_MOLECULAR_WEIGHT>
238.41

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC=CCCCCCCCCCC=O

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

>  <PUBCHEM_CACTVS_TPSA>
17.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
238.229666

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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

$$$$
