168276513
  -OEChem-04242409492D

 57 56  0     0  0  0  0  0  0999 V2000
   14.9904    1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2617   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0588   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9248    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1278    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9938   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7908   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -0.0699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6569    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8598    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3364   -1.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7349   -0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594    0.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224    1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8554   -1.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  6  1  0  0  0  0
  4 25  1  0  0  0  0
  4 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7  9  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 12  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 13  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 14  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 15  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 14 46  1  0  0  0  0
 15 16  1  0  0  0  0
 15 47  1  0  0  0  0
 15 48  1  0  0  0  0
 16 49  1  0  0  0  0
 16 50  1  0  0  0  0
 16 51  1  0  0  0  0
 17 20  1  0  0  0  0
 17 52  1  0  0  0  0
 17 53  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 54  1  0  0  0  0
 20 22  3  0  0  0  0
 21 55  1  0  0  0  0
 21 56  1  0  0  0  0
 22 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168276513

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
326

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6IAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAACADBgAQCAAMAAADIGCFSEACAAAAAAAAIAAAIAEAAAAIAgAAEAAAABgCAAIEQgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-prop-2-ynyl-N-tetradecyl-prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-prop-2-ynyl-N-tetradecyl-2-propenamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-prop-2-ynyl-<I>N</I>-tetradecylprop-2-enamide

> <PUBCHEM_IUPAC_NAME>
N-prop-2-ynyl-N-tetradecylprop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-prop-2-ynyl-N-tetradecyl-prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-myristyl-N-propargyl-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H35NO/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-21(18-5-2)20(22)6-3/h2,6H,3-4,7-19H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
AZBDQAXWAGIMNM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.1

> <PUBCHEM_EXACT_MASS>
305.271864740

> <PUBCHEM_MOLECULAR_FORMULA>
C20H35NO

> <PUBCHEM_MOLECULAR_WEIGHT>
305.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCCCCCCCCCN(CC#C)C(=O)C=C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCCCCCCCCCN(CC#C)C(=O)C=C

> <PUBCHEM_CACTVS_TPSA>
20.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.271864740

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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

$$$$
