
 CHEMBL1077861

 29 29  0  0  0  0  0  0  0  0999 V2000
   -0.5991   -0.4064   -0.9062 C   0  0  0  0  0
   -0.6891    0.5744    0.0577 C   0  0  0  0  0
   -0.6777   -0.1090    1.2485 N   0  0  0  0  0
   -0.5689   -1.4394    0.9601 C   0  0  0  0  0
   -0.5194   -1.6499   -0.3349 N   0  0  0  0  0
   -0.7798    2.0553   -0.0293 C   0  0  0  0  0
   -2.2310    2.5379   -0.0075 C   0  0  0  0  0
   -2.2973    4.0675   -0.0608 C   0  0  0  0  0
   -3.7268    4.6075   -0.0032 C   0  0  0  0  0
   -4.3159    4.2361    1.2749 N   0  0  0  0  0
   -5.4207    4.7476    1.6734 C   0  0  0  0  0
   -6.1639    5.6901    1.0241 N   0  0  0  0  0
   -6.0336    4.4081    2.8453 N   0  0  0  0  0
   -5.5613    3.2068    3.4994 C   0  0  0  0  0
   -5.2555    2.2453    4.0707 N   0  0  0  0  0
   -0.5843   -0.2821   -1.9812 H   0  0  0  0  0
   -0.7421    0.2938    2.1736 H   0  0  0  0  0
   -0.5322   -2.1994    1.7288 H   0  0  0  0  0
   -0.2902    2.3952   -0.9502 H   0  0  0  0  0
   -0.2254    2.5041    0.8046 H   0  0  0  0  0
   -2.7241    2.1705    0.9010 H   0  0  0  0  0
   -2.7802    2.1148   -0.8581 H   0  0  0  0  0
   -1.8260    4.4177   -0.9871 H   0  0  0  0  0
   -1.7199    4.4865    0.7728 H   0  0  0  0  0
   -4.3168    4.1952   -0.8298 H   0  0  0  0  0
   -3.6791    5.6965   -0.1161 H   0  0  0  0  0
   -5.7116    6.0891    0.2101 H   0  0  0  0  0
   -6.4918    6.4341    1.6313 H   0  0  0  0  0
   -7.0399    4.4573    2.7830 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8  9  1  0  0  0
  8 23  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1077861

>  <PubChem CID>
44480959

>  <Formula>
C9H14N6

>  <Molecular Weight>
206.253000

>  <IUPAC Name>
1-cyano-2-[4-(1H-imidazol-5-yl)butyl]guanidine

>  <XlogP>
0.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=C(NC=N1)CCCCN=C(N)NC#N

>  <Isomeric SMILES>
C1=C(NC=N1)CCCCN=C(N)NC#N

>  <InChI Std. ID>
InChI=1S/C9H14N6/c10-6-14-9(11)13-4-2-1-3-8-5-12-7-15-8/h5,7H,1-4H2,(H,12,15)(H3,11,13,14)

>  <InChI Key>
BDBQKEQJJZXSDB-UHFFFAOYSA-N

