
 CHEMBL1081318

 42 43  0  0  0  0  0  0  0  0999 V2000
    2.0966    1.3765   -5.4134 C   0  0  0  0  0
    3.2343    2.0019   -4.9063 C   0  0  0  0  0
    3.7077    1.6707   -3.6353 C   0  0  0  0  0
    3.0432    0.7128   -2.8586 C   0  0  0  0  0
    1.9038    0.0854   -3.3808 C   0  0  0  0  0
    1.4319    0.4179   -4.6513 C   0  0  0  0  0
    3.5620    0.3339   -1.4939 C   0  0  0  0  0
    4.5110   -0.8624   -1.5653 C   0  0  0  0  0
    4.9897   -1.2752   -0.1762 C   0  0  0  0  0
    5.7907   -2.4886   -0.2808 N   0  0  0  0  0
    7.0710   -2.4544   -0.4233 C   0  0  0  0  0
    7.8607   -1.3398   -0.5167 N   0  0  0  0  0
    9.0215   -1.2313   -1.3966 C   0  0  0  0  0
    8.5904   -0.8167   -2.8091 C   0  0  0  0  0
    9.7546   -0.6684   -3.7234 C   0  0  0  0  0
   10.3763   -1.5629   -4.5683 C   0  0  0  0  0
   11.4289   -0.9724   -5.2156 N   0  0  0  0  0
   11.4523    0.2670   -4.7858 C   0  0  0  0  0
   10.4549    0.5025   -3.8832 N   0  0  0  0  0
    7.6944   -3.6654   -0.5125 N   0  0  0  0  0
    8.6914   -3.9167    0.5123 C   0  0  0  0  0
    9.4912   -4.1548    1.3141 N   0  0  0  0  0
    1.7291    1.6341   -6.4031 H   0  0  0  0  0
    3.7535    2.7474   -5.5027 H   0  0  0  0  0
    4.5980    2.1655   -3.2558 H   0  0  0  0  0
    1.3779   -0.6695   -2.8002 H   0  0  0  0  0
    0.5468   -0.0732   -5.0471 H   0  0  0  0  0
    2.7131    0.1075   -0.8362 H   0  0  0  0  0
    4.0722    1.1944   -1.0429 H   0  0  0  0  0
    5.3730   -0.6204   -2.1997 H   0  0  0  0  0
    4.0082   -1.7127   -2.0443 H   0  0  0  0  0
    4.1232   -1.5033    0.4557 H   0  0  0  0  0
    5.5149   -0.4568    0.3277 H   0  0  0  0  0
    7.3582   -0.4647   -0.4460 H   0  0  0  0  0
    9.5998   -2.1611   -1.4298 H   0  0  0  0  0
    9.6916   -0.4706   -0.9779 H   0  0  0  0  0
    8.0321    0.1273   -2.7642 H   0  0  0  0  0
    7.8979   -1.5623   -3.2195 H   0  0  0  0  0
   10.1236   -2.6013   -4.7435 H   0  0  0  0  0
   12.1572    1.0300   -5.0887 H   0  0  0  0  0
   10.2763    1.3852   -3.4240 H   0  0  0  0  0
    6.9771   -4.3817   -0.4791 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 26  1  0  0  0
  6 27  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 11 20  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 21 22  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL1081318

>  <PubChem CID>
44481485

>  <Formula>
C16H20N6

>  <Molecular Weight>
296.378000

>  <IUPAC Name>
1-cyano-3-[2-(1H-imidazol-5-yl)ethyl]-2-(3-phenylpropyl)guanidine

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CCCN=C(NCCC2=CN=CN2)NC#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)CCCN=C(NCCC2=CN=CN2)NC#N

>  <InChI Std. ID>
InChI=1S/C16H20N6/c17-12-21-16(20-10-8-15-11-18-13-22-15)19-9-4-7-14-5-2-1-3-6-14/h1-3,5-6,11,13H,4,7-10H2,(H,18,22)(H2,19,20,21)

>  <InChI Key>
CGWIQIDEPCKACR-UHFFFAOYSA-N

