25221579
  -OEChem-10092309262D

 63 62  0     0  0  0  0  0  0999 V2000
   14.1244    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.7500    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
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5885    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    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
   14.1244    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3267    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1855    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4579    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2549    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2785    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   18.1254    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.5263    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 17  1  0  0  0  0
  2 23  1  0  0  0  0
  2 61  1  0  0  0  0
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  3  5  1  0  0  0  0
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  3 26  1  0  0  0  0
  4  6  1  0  0  0  0
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  5 29  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 31  1  0  0  0  0
  6 32  1  0  0  0  0
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 23 24  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
25221579

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADQDBgAQCAALAAACIACFSEACAAAAgAAAICIAIAEgIAAIAAQAEAAAAlgCIgYMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,12Z)-N-isobutyloctadeca-2,4,12-trienamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,12<I>Z</I>)-<I>N</I>-(2-methylpropyl)octadeca-2,4,12-trienamide

> <PUBCHEM_IUPAC_NAME>
(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,12Z)-N-(2-methylpropyl)octadeca-2,4,12-trienamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,12Z)-N-isobutyloctadeca-2,4,12-trienamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H39NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(24)23-20-21(2)3/h8-9,16-19,21H,4-7,10-15,20H2,1-3H3,(H,23,24)/b9-8-,17-16+,19-18+

> <PUBCHEM_IUPAC_INCHIKEY>
PCWWIOUZYOPZHT-VBUSEHTESA-N

> <PUBCHEM_XLOGP3_AA>
7.8

> <PUBCHEM_EXACT_MASS>
333.303164868

> <PUBCHEM_MOLECULAR_FORMULA>
C22H39NO

> <PUBCHEM_MOLECULAR_WEIGHT>
333.6

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

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

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.303164868

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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

$$$$
