
 CHEMBL3805437

 36 37  0  0  0  0  0  0  0  0999 V2000
   -2.5029    0.8482    1.3862 C   0  0  0  0  0
   -2.3275    0.9982   -0.0488 N   0  0  0  0  0
   -1.1684    1.3266   -0.5145 C   0  0  0  0  0
   -0.0416    1.5920    0.2190 N   0  0  0  0  0
    1.0037    2.5284   -0.1692 C   0  0  0  0  0
    0.5245    3.9727   -0.0288 C   0  0  0  0  0
    0.5254    4.4876    1.4085 C   0  0  0  0  0
    0.4906    6.0097    1.2661 C   0  0  0  0  0
    1.0921    6.3270   -0.1164 C   0  0  0  0  0
    1.4574    4.9647   -0.7235 C   0  0  0  0  0
    0.1629    7.0877   -1.0086 C   0  0  0  0  0
   -1.2058    7.0746   -1.1893 C   0  0  0  0  0
   -1.5850    7.9588   -2.1651 N   0  0  0  0  0
   -0.4711    8.5058   -2.5891 C   0  0  0  0  0
    0.6124    8.0128   -1.9220 N   0  0  0  0  0
   -1.0825    1.4544   -1.8714 N   0  0  0  0  0
   -0.1459    0.5535   -2.5135 C   0  0  0  0  0
    0.6003   -0.1404   -3.0669 N   0  0  0  0  0
   -3.5345    0.5430    1.5884 H   0  0  0  0  0
   -2.3324    1.7932    1.9118 H   0  0  0  0  0
   -1.8474    0.0711    1.7926 H   0  0  0  0  0
   -0.1755    1.5544    1.2221 H   0  0  0  0  0
    1.3362    2.3391   -1.1945 H   0  0  0  0  0
    1.8792    2.3521    0.4671 H   0  0  0  0  0
   -0.4842    4.0807   -0.4488 H   0  0  0  0  0
    1.4442    4.1912    1.9300 H   0  0  0  0  0
   -0.3230    4.1121    1.9887 H   0  0  0  0  0
   -0.5361    6.3743    1.3793 H   0  0  0  0  0
    1.0786    6.4765    2.0648 H   0  0  0  0  0
    2.0071    6.9194    0.0143 H   0  0  0  0  0
    1.3519    4.9260   -1.8135 H   0  0  0  0  0
    2.5023    4.7288   -0.4839 H   0  0  0  0  0
   -1.9416    6.4738   -0.6702 H   0  0  0  0  0
   -0.3869    9.2521   -3.3678 H   0  0  0  0  0
    1.5735    8.2786   -2.0845 H   0  0  0  0  0
   -2.0124    1.3079   -2.2481 H   0  0  0  0  0
  1  2  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  2  0  0  0
  3 16  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 30  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3805437

>  <PubChem CID>
127050776

>  <Formula>
C12H18N6

>  <Molecular Weight>
246.318000

>  <IUPAC Name>
1-cyano-3-[[(1R,3R)-3-(1H-imidazol-5-yl)cyclopentyl]methyl]-2-methylguanidine

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN=C(NCC1CCC(C1)C2=CN=CN2)NC#N

>  <Isomeric SMILES>
CN=C(NC[C@@H]1CC[C@H](C1)C2=CN=CN2)NC#N

>  <InChI Std. ID>
InChI=1S/C12H18N6/c1-14-12(17-7-13)16-5-9-2-3-10(4-9)11-6-15-8-18-11/h6,8-10H,2-5H2,1H3,(H,15,18)(H2,14,16,17)/t9-,10-/m1/s1

>  <InChI Key>
WYMMYOFAUJTQKL-NXEZZACHSA-N

