5318516
 OpenBabel05082101102D

 41 40  0  0  0  0  0  0  0  0999 V2000
    9.7942   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0123    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7723    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  2  0  0  0  0
 12 38  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  2  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5318516

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
229

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADQDBgAQCAALAAACIACFSEACAAAAgAAAICIAIAEgIAAIAAQAEAAAAlgCIgYMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E)-N-isobutyldeca-2,4-dienamide

>  <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>)-<I>N</I>-(2-methylpropyl)deca-2,4-dienamide

>  <PUBCHEM_IUPAC_NAME>
(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E)-N-(2-methylpropyl)deca-2,4-dienamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E)-N-isobutyldeca-2,4-dienamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H25NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/h8-11,13H,4-7,12H2,1-3H3,(H,15,16)/b9-8+,11-10+

>  <PUBCHEM_IUPAC_INCHIKEY>
MAGQQZHFHJDIRE-BNFZFUHLSA-N

>  <PUBCHEM_XLOGP3_AA>
4.4

>  <PUBCHEM_EXACT_MASS>
223.193614

>  <PUBCHEM_MOLECULAR_FORMULA>
C14H25NO

>  <PUBCHEM_MOLECULAR_WEIGHT>
223.35

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CC=CC(=O)NCC(C)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C/C=C/C(=O)NCC(C)C

>  <PUBCHEM_CACTVS_TPSA>
29.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
223.193614

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <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

$$$$
