
 gamma-Acetylenic gaba

 18 17  0  0  0  0  0  0  0  0999 V2000
    0.9563    0.3781    0.4328 C   0  0  0  0  0
    2.1479    0.2349    0.4045 C   0  0  0  0  0
    3.6085    0.0534    0.3801 C   0  0  0  0  0
    4.0654   -0.7083   -0.8778 C   0  0  0  0  0
    3.4927   -2.1245   -0.9942 C   0  0  0  0  0
    3.9162   -3.0066    0.1467 C   0  0  0  0  0
    4.9366   -2.9075    0.8060 O   0  0  0  0  0
    3.0406   -4.0023    0.3758 O   0  0  0  0  0
    4.2371    1.3724    0.4163 N   0  0  0  0  0
   -0.1005    0.5114    0.4666 H   0  0  0  0  0
    3.9176   -0.4859    1.2814 H   0  0  0  0  0
    5.1622   -0.7683   -0.8853 H   0  0  0  0  0
    3.7771   -0.1510   -1.7796 H   0  0  0  0  0
    3.8485   -2.5894   -1.9204 H   0  0  0  0  0
    2.3991   -2.0885   -1.0382 H   0  0  0  0  0
    3.4270   -4.4992    1.1273 H   0  0  0  0  0
    3.9647    1.8980   -0.4124 H   0  0  0  0  0
    5.2484    1.2648    0.3708 H   0  0  0  0  0
  1  2  3  0  0  0
  1 10  1  0  0  0
  2  3  1  0  0  0
  3  9  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4 12  1  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  5 15  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  9 17  1  0  0  0
  9 18  1  0  0  0
M  END

>  <Chemical Name>
gamma-Acetylenic gaba

>  <PubChem CID>
3452

>  <Formula>
C6H9NO2

>  <Molecular Weight>
127.143000

>  <IUPAC Name>
4-aminohex-5-ynoic acid

>  <XlogP>
-3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C#CC(CCC(=O)O)N

>  <Isomeric SMILES>
C#CC(CCC(=O)O)N

>  <InChI Std. ID>
InChI=1S/C6H9NO2/c1-2-5(7)3-4-6(8)9/h1,5H,3-4,7H2,(H,8,9)

>  <InChI Key>
BJNIHWSOVCDBHS-UHFFFAOYSA-N

