6440615
  -OEChem-04282422582D

 47 46  0     0  0  0  0  0  0999 V2000
   11.1972    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5307    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3278    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3513    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9713    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4153    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1753    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996    0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9169   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1569   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 41  1  0  0  0  0
 17 18  1  0  0  0  0
 17 42  1  0  0  0  0
 18 19  2  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6440615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
384

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAADQDBgAQCAALAAACIACFSEACAAAAgAAAICIAIAEgIAAAAAQAEAAAAlgCIgYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E,4E,8Z,10E,12E)-N-isobutyltetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2E,4E,8Z,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>,4<I>E</I>,8<I>Z</I>,10<I>E</I>,12<I>E</I>)-<I>N</I>-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_NAME>
(2E,4E,8Z,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E,4E,8Z,10E,12E)-N-(2-methylpropyl)tetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E,4E,8Z,10E,12E)-N-isobutyltetradeca-2,4,8,10,12-pentaenamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H27NO/c1-4-5-6-7-8-9-10-11-12-13-14-15-18(20)19-16-17(2)3/h4-9,12-15,17H,10-11,16H2,1-3H3,(H,19,20)/b5-4+,7-6+,9-8-,13-12+,15-14+

> <PUBCHEM_IUPAC_INCHIKEY>
KVUKDCFEXVWYBN-JDXPBYPHSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
273.209264485

> <PUBCHEM_MOLECULAR_FORMULA>
C18H27NO

> <PUBCHEM_MOLECULAR_WEIGHT>
273.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C=C/C=C/C=C\CC/C=C/C=C/C(=O)NCC(C)C

> <PUBCHEM_CACTVS_TPSA>
29.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
273.209264485

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
5

> <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

$$$$
