
 AC1N6FGH

 29 29  0  0  0  0  0  0  0  0999 V2000
    2.7438   -0.0801   -1.8321 C   0  0  0  0  0
    3.6031    0.2392   -0.6937 C   0  0  0  0  0
    4.3246    0.5067    0.2303 C   0  0  0  0  0
    5.2241    0.8414    1.3382 C   0  0  0  0  0
    5.8170    2.1259    1.1142 O   0  0  0  0  0
    6.9982    2.1087    0.4509 C   0  0  0  0  0
    7.5959    1.1115    0.0745 O   0  0  0  0  0
    7.5294    3.4858    0.2684 C   0  0  0  0  0
    6.7809    4.5915    0.4500 C   0  0  0  0  0
    7.3540    5.9657    0.2451 C   0  0  0  0  0
    8.7432    5.9464   -0.4191 C   0  0  0  0  0
    9.6290    4.8720    0.0564 N   0  0  0  0  0
    8.9827    3.5546   -0.1358 C   0  0  0  0  0
   10.0381    5.0703    1.4464 C   0  0  0  0  0
    2.8829    0.6464   -2.6385 H   0  0  0  0  0
    1.6892   -0.0666   -1.5411 H   0  0  0  0  0
    2.9751   -1.0737   -2.2275 H   0  0  0  0  0
    5.9805    0.0645    1.4990 H   0  0  0  0  0
    4.6522    0.9156    2.2695 H   0  0  0  0  0
    5.7377    4.5318    0.7469 H   0  0  0  0  0
    6.6703    6.5539   -0.3776 H   0  0  0  0  0
    7.4128    6.4639    1.2201 H   0  0  0  0  0
    8.6151    5.8275   -1.5037 H   0  0  0  0  0
    9.2268    6.9228   -0.2909 H   0  0  0  0  0
    9.5671    2.7904    0.3926 H   0  0  0  0  0
    9.0513    3.2981   -1.2013 H   0  0  0  0  0
   10.5289    6.0425    1.5658 H   0  0  0  0  0
   10.7758    4.3133    1.7358 H   0  0  0  0  0
    9.2057    5.0182    2.1562 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  3  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
 10 11  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 13  1  0  0  0
 12 14  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
 14 28  1  0  0  0
 14 29  1  0  0  0
M  END

>  <Chemical Name>
AC1N6FGH

>  <PubChem CID>
4214594

>  <Formula>
C11H15NO2

>  <Molecular Weight>
193.246000

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

>  <XlogP>
1.000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC#CCOC(=O)C1=CCCN(C1)C

>  <Isomeric SMILES>
CC#CCOC(=O)C1=CCCN(C1)C

>  <InChI Std. ID>
InChI=1S/C11H15NO2/c1-3-4-8-14-11(13)10-6-5-7-12(2)9-10/h6H,5,7-9H2,1-2H3

>  <InChI Key>
LBFWTPRSXIRKMZ-UHFFFAOYSA-N

