
 CHEMBL557795

 25 25  0  0  0  0  0  0  0  0999 V2000
    5.8029   -1.5292    1.2127 C   0  0  0  0  0
    5.4746   -0.9032    0.2417 C   0  0  0  0  0
    5.0661   -0.1318   -0.9377 C   0  0  0  0  0
    5.6789    1.1639   -0.9143 O   0  0  0  0  0
    4.9503    2.1438   -0.3129 C   0  0  0  0  0
    3.8462    1.9903    0.1908 O   0  0  0  0  0
    5.7171    3.4520   -0.3369 C   0  0  0  0  0
    4.9816    4.5341    0.4454 C   0  0  0  0  0
    5.8024    5.8063    0.4281 C   0  0  0  0  0
    6.3333    6.1256   -0.9516 C   0  0  0  0  0
    6.4153    5.2783   -1.9174 N   0  0  0  0  0
    5.8963    3.9152   -1.7762 C   0  0  0  0  0
    6.8072    7.3867   -1.1639 N   0  0  0  0  0
    6.0890   -2.0795    2.0793 H   0  0  0  0  0
    3.9755   -0.0663   -1.0238 H   0  0  0  0  0
    5.4202   -0.6320   -1.8454 H   0  0  0  0  0
    6.6919    3.2769    0.1370 H   0  0  0  0  0
    4.8043    4.2187    1.4804 H   0  0  0  0  0
    3.9964    4.7217   -0.0012 H   0  0  0  0  0
    6.6678    5.7050    1.0945 H   0  0  0  0  0
    5.2048    6.6487    0.7932 H   0  0  0  0  0
    4.9476    3.8506   -2.3239 H   0  0  0  0  0
    6.5892    3.2392   -2.2914 H   0  0  0  0  0
    7.1700    7.8955   -0.3681 H   0  0  0  0  0
    7.3738    7.4581   -2.0026 H   0  0  0  0  0
  1  2  3  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 12  1  0  0  0
  7 17  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  8 19  1  0  0  0
  9 10  1  0  0  0
  9 20  1  0  0  0
  9 21  1  0  0  0
 10 11  2  0  0  0
 10 13  1  0  0  0
 11 12  1  0  0  0
 12 22  1  0  0  0
 12 23  1  0  0  0
 13 24  1  0  0  0
 13 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL557795

>  <PubChem CID>
10375030

>  <Formula>
C9H12N2O2

>  <Molecular Weight>
180.207000

>  <IUPAC Name>
prop-2-ynyl 6-amino-2,3,4,5-tetrahydropyridine-3-carboxylate

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C#CCOC(=O)C1CCC(=NC1)N

>  <Isomeric SMILES>
C#CCOC(=O)C1CCC(=NC1)N

>  <InChI Std. ID>
InChI=1S/C9H12N2O2/c1-2-5-13-9(12)7-3-4-8(10)11-6-7/h1,7H,3-6H2,(H2,10,11)

>  <InChI Key>
XKNPVGARICROIB-UHFFFAOYSA-N

