5283454
  -OEChem-05302104262D

 62 61  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
   15.5273    0.7500    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
    8.5991   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5273    1.7500    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
   14.6613   -0.7500    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
   16.3933    2.2500    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
   13.7953   -1.2500    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
   16.3933    3.2500    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   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    3.7500    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
    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
   15.7394    0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1379    0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4492    0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0507    0.1423    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
   15.3153    2.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9167    1.6423    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
   14.8733   -1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2719   -0.6423    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
   16.6054    1.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0039    2.3577    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
   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
    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
   16.1813    3.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7828    3.1423    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
   14.3322   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.5694    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7963    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.9494    4.2869    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
    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 21  2  0  0  0  0
  2 23  1  0  0  0  0
  2 62  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  3 57  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7 11  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 12  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  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 15  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 16  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 18  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 19  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 21  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 20  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 19  2  0  0  0  0
 18 52  1  0  0  0  0
 19 53  1  0  0  0  0
 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
 20 56  1  0  0  0  0
 22 23  1  0  0  0  0
 22 58  1  0  0  0  0
 22 59  1  0  0  0  0
 23 60  1  0  0  0  0
 23 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5283454

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
277

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
17

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6MAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQCAAACADhgAYCAALAAgCIACFSEAAAAAAgAAAICIEIAAgCEBIAgQAEAAAAlgCYAAMYiICAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-N-(2-hydroxyethyl)octadec-9-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-N-(2-hydroxyethyl)-9-octadecenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>Z</I>)-<I>N</I>-(2-hydroxyethyl)octadec-9-enamide

> <PUBCHEM_IUPAC_NAME>
(Z)-N-(2-hydroxyethyl)octadec-9-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-N-(2-hydroxyethyl)octadec-9-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-N-(2-hydroxyethyl)octadec-9-enamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(23)21-18-19-22/h9-10,22H,2-8,11-19H2,1H3,(H,21,23)/b10-9-

> <PUBCHEM_IUPAC_INCHIKEY>
BOWVQLFMWHZBEF-KTKRTIGZSA-N

> <PUBCHEM_XLOGP3_AA>
6.3

> <PUBCHEM_EXACT_MASS>
325.298079487

> <PUBCHEM_MOLECULAR_FORMULA>
C20H39NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
325.5

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

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

> <PUBCHEM_CACTVS_TPSA>
49.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.298079487

> <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>
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

$$$$
