5283446
  -OEChem-05302104262D

 60 59  0     0  0  0  0  0  0999 V2000
    6.0010   -3.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -2.7500    0.0000 C   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    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9976   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2006   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7987   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5957   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4617   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6647   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4058    1.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0073    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3187    2.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7172    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5398    3.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1413    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5832   -0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1847   -1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1982   -1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3732    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7532    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -1.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 23  1  0  0  0  0
  2 60  1  0  0  0  0
  3 14  1  0  0  0  0
  3 22  1  0  0  0  0
  3 51  1  0  0  0  0
  4  5  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 14  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 17  2  0  0  0  0
 11 38  1  0  0  0  0
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 12 15  1  0  0  0  0
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 13 42  1  0  0  0  0
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 18 20  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 53  1  0  0  0  0
 21 54  1  0  0  0  0
 21 55  1  0  0  0  0
 22 23  1  0  0  0  0
 22 56  1  0  0  0  0
 22 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283446

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
16

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADhgAYCAALAAgCIACFSEAAAAAAgAAAICIEIAAgCEBIAgQAEAAAAlgCYAAMYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide

> <PUBCHEM_IUPAC_CAS_NAME>
(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(9<I>Z</I>,12<I>Z</I>)-<I>N</I>-(2-hydroxyethyl)octadeca-9,12-dienamide

> <PUBCHEM_IUPAC_NAME>
(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(9Z,12Z)-N-(2-hydroxyethyl)octadeca-9,12-dienamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H37NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h6-7,9-10,22H,2-5,8,11-19H2,1H3,(H,21,23)/b7-6-,10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
KQXDGUVSAAQARU-HZJYTTRNSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
323.282429423

> <PUBCHEM_MOLECULAR_FORMULA>
C20H37NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
323.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC=CCC=CCCCCCCCC(=O)NCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCO

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.282429423

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$
