
 CHEMBL3974905

 25 25  0  0  0  0  0  0  0  0999 V2000
    2.9635    1.5458   -0.1620 C   0  0  0  0  0
    2.5265    0.0879   -0.0237 C   0  0  0  0  0
    3.0462   -0.7446   -1.2162 C   0  0  0  0  0
    2.5549   -2.1023   -1.1999 C   0  0  0  0  0
    2.1499   -3.2214   -1.1865 C   0  0  0  0  0
    1.6650   -4.5673   -1.1753 C   0  0  0  0  0
    2.5329   -5.6216   -0.8805 C   0  0  0  0  0
    2.0594   -6.9353   -0.8726 C   0  0  0  0  0
    0.7195   -7.1957   -1.1593 C   0  0  0  0  0
   -0.1485   -6.1444   -1.4537 C   0  0  0  0  0
    0.3235   -4.8302   -1.4616 C   0  0  0  0  0
    3.0024   -0.4155    1.2735 N   0  0  0  0  0
    2.5790    2.1518    0.6660 H   0  0  0  0  0
    2.5796    1.9778   -1.0926 H   0  0  0  0  0
    4.0553    1.6400   -0.1723 H   0  0  0  0  0
    1.4298    0.0581   -0.0115 H   0  0  0  0  0
    4.1436   -0.7450   -1.2184 H   0  0  0  0  0
    2.7372   -0.2615   -2.1515 H   0  0  0  0  0
    3.5788   -5.4270   -0.6576 H   0  0  0  0  0
    2.7358   -7.7546   -0.6437 H   0  0  0  0  0
    0.3515   -8.2187   -1.1536 H   0  0  0  0  0
   -1.1927   -6.3473   -1.6774 H   0  0  0  0  0
   -0.3592   -4.0162   -1.6925 H   0  0  0  0  0
    4.0208   -0.4610    1.2727 H   0  0  0  0  0
    2.6863   -1.3800    1.3889 H   0  0  0  0  0
  1  2  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 19  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 21  1  0  0  0
 10 11  2  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3974905

>  <PubChem CID>
132118671

>  <Formula>
C11H13N

>  <Molecular Weight>
159.232000

>  <IUPAC Name>
(2S)-5-phenylpent-4-yn-2-amine

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(CC#CC1=CC=CC=C1)N

>  <Isomeric SMILES>
C[C@@H](CC#CC1=CC=CC=C1)N

>  <InChI Std. ID>
InChI=1S/C11H13N/c1-10(12)6-5-9-11-7-3-2-4-8-11/h2-4,7-8,10H,6,12H2,1H3/t10-/m0/s1

>  <InChI Key>
AIEIYOQMLDXJFT-JTQLQIEISA-N

