
 CHEMBL3248395

 30 30  0  0  0  0  0  0  0  0999 V2000
    4.8012    3.4016    0.8519 C   0  0  0  0  0
    3.8136    2.9280    1.8081 N   0  0  0  0  0
    2.7013    2.4319    1.3783 C   0  0  0  0  0
    2.3131    2.3283    0.0694 N   0  0  0  0  0
    0.9356    2.4268   -0.4091 C   0  0  0  0  0
    0.3788    3.8384   -0.1987 C   0  0  0  0  0
   -1.3147    3.9649   -0.8592 S   0  0  0  0  0
   -1.7424    5.6038   -0.2014 C   0  0  0  0  0
   -3.2008    5.8360   -0.3119 C   0  0  0  0  0
   -4.2121    5.7893    0.6243 C   0  0  0  0  0
   -5.4191    6.1084    0.0599 N   0  0  0  0  0
   -5.1616    6.3281   -1.2081 C   0  0  0  0  0
   -3.8331    6.1740   -1.4839 N   0  0  0  0  0
    1.8221    2.0096    2.3328 N   0  0  0  0  0
    1.4728    0.6039    2.2676 C   0  0  0  0  0
    1.1661   -0.5142    2.2523 N   0  0  0  0  0
    5.6863    3.7472    1.3950 H   0  0  0  0  0
    4.4214    4.2487    0.2715 H   0  0  0  0  0
    5.1244    2.6022    0.1771 H   0  0  0  0  0
    2.9810    2.6900   -0.6013 H   0  0  0  0  0
    0.3013    1.6801    0.0796 H   0  0  0  0  0
    0.9392    2.1817   -1.4779 H   0  0  0  0  0
    1.0120    4.5753   -0.7043 H   0  0  0  0  0
    0.3637    4.0800    0.8690 H   0  0  0  0  0
   -1.1900    6.3665   -0.7602 H   0  0  0  0  0
   -1.4397    5.6666    0.8491 H   0  0  0  0  0
   -4.1340    5.5459    1.6764 H   0  0  0  0  0
   -5.8867    6.5962   -1.9648 H   0  0  0  0  0
   -3.4019    6.2730   -2.3927 H   0  0  0  0  0
    2.2360    2.2136    3.2364 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  3 14  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  8 26  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 29  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3248395

>  <PubChem CID>
54183770

>  <Formula>
C9H14N6S

>  <Molecular Weight>
238.313000

>  <IUPAC Name>
1-cyano-3-[2-(1H-imidazol-5-ylmethylsulfanyl)ethyl]-2-methylguanidine

>  <XlogP>
-0.200

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN=C(NCCSCC1=CN=CN1)NC#N

>  <Isomeric SMILES>
CN=C(NCCSCC1=CN=CN1)NC#N

>  <InChI Std. ID>
InChI=1S/C9H14N6S/c1-11-9(14-6-10)13-2-3-16-5-8-4-12-7-15-8/h4,7H,2-3,5H2,1H3,(H,12,15)(H2,11,13,14)

>  <InChI Key>
PDRYZBRJTTWOME-UHFFFAOYSA-N

