
 Arecaidine propargyl ester

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.5097    0.4526   -0.4172 C   0  0  0  0  0
    1.7416    0.5758    0.3613 N   0  0  0  0  0
    2.4011    1.8744    0.1546 C   0  0  0  0  0
    2.9843    2.0736   -1.2563 C   0  0  0  0  0
    3.6332    0.8342   -1.8062 C   0  0  0  0  0
    3.4994   -0.3592   -1.1942 C   0  0  0  0  0
    2.6815   -0.5283    0.0651 C   0  0  0  0  0
    4.1296   -1.6087   -1.7010 C   0  0  0  0  0
    4.0961   -2.6649   -1.0863 O   0  0  0  0  0
    4.6975   -1.4162   -2.9155 O   0  0  0  0  0
    5.3236   -2.5717   -3.4831 C   0  0  0  0  0
    6.7228   -2.6540   -3.0499 C   0  0  0  0  0
    7.8627   -2.7205   -2.6777 C   0  0  0  0  0
   -0.1809    1.2670   -0.1723 H   0  0  0  0  0
   -0.0077   -0.4793   -0.1624 H   0  0  0  0  0
    0.6771    0.4599   -1.4994 H   0  0  0  0  0
    3.2129    1.9653    0.8892 H   0  0  0  0  0
    1.7092    2.6937    0.3865 H   0  0  0  0  0
    3.7215    2.8839   -1.2253 H   0  0  0  0  0
    2.1919    2.3838   -1.9477 H   0  0  0  0  0
    4.2132    0.9471   -2.7176 H   0  0  0  0  0
    2.1233   -1.4729    0.0422 H   0  0  0  0  0
    3.3769   -0.6140    0.9107 H   0  0  0  0  0
    5.2826   -2.4516   -4.5713 H   0  0  0  0  0
    4.7698   -3.4888   -3.2512 H   0  0  0  0  0
    8.8703   -2.7802   -2.3334 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  4 20  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 13  3  0  0  0
 13 26  1  0  0  0
M  END

>  <Chemical Name>
Arecaidine propargyl ester

>  <PubChem CID>
2229

>  <Formula>
C10H13NO2

>  <Molecular Weight>
179.219000

>  <IUPAC Name>
prop-2-ynyl 1-methyl-3,6-dihydro-2H-pyridine-5-carboxylate

>  <XlogP>
0.500

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN1CCC=C(C1)C(=O)OCC#C

>  <Isomeric SMILES>
CN1CCC=C(C1)C(=O)OCC#C

>  <InChI Std. ID>
InChI=1S/C10H13NO2/c1-3-7-13-10(12)9-5-4-6-11(2)8-9/h1,5H,4,6-8H2,2H3

>  <InChI Key>
SPHRJZBOFYIKMC-UHFFFAOYSA-N

