
 CHEMBL3804837

 40 42  0  0  0  0  0  0  0  0999 V2000
    4.0890   -1.8827    4.8833 C   0  0  0  0  0
    2.8150   -1.2301    4.4347 C   0  0  0  0  0
    4.1228   -0.8351    3.8063 C   0  0  0  0  0
    4.4071   -1.1987    2.4133 N   0  0  0  0  0
    5.6614   -1.0086    1.8697 C   0  0  0  0  0
    5.9058   -0.6366    0.6602 N   0  0  0  0  0
    4.8454   -0.3174   -0.2846 C   0  0  0  0  0
    5.3697    0.6372   -1.3593 C   0  0  0  0  0
    5.8040    2.0024   -0.8158 C   0  0  0  0  0
    6.9537    2.4754   -1.7100 C   0  0  0  0  0
    7.1478    1.4046   -2.7943 C   0  0  0  0  0
    6.5891    0.1383   -2.1388 C   0  0  0  0  0
    6.4761    1.7819   -4.0816 C   0  0  0  0  0
    5.4333    1.2468   -4.8112 C   0  0  0  0  0
    5.1946    1.9755   -5.9475 N   0  0  0  0  0
    6.0855    2.9378   -5.9331 C   0  0  0  0  0
    6.8915    2.8563   -4.8349 N   0  0  0  0  0
    6.6802   -1.3288    2.7241 N   0  0  0  0  0
    8.0071   -0.8610    2.4249 C   0  0  0  0  0
    9.0955   -0.4965    2.2715 N   0  0  0  0  0
    4.4704   -1.6237    5.8638 H   0  0  0  0  0
    4.2448   -2.9185    4.6027 H   0  0  0  0  0
    2.3421   -0.5248    5.1089 H   0  0  0  0  0
    2.1181   -1.8250    3.8560 H   0  0  0  0  0
    4.4838    0.1587    4.0654 H   0  0  0  0  0
    3.6506   -1.0135    1.7647 H   0  0  0  0  0
    3.9896    0.1664    0.1990 H   0  0  0  0  0
    4.4947   -1.2412   -0.7590 H   0  0  0  0  0
    4.5468    0.8047   -2.0666 H   0  0  0  0  0
    6.1463    1.9498    0.2239 H   0  0  0  0  0
    4.9674    2.7096   -0.8412 H   0  0  0  0  0
    6.7595    3.4780   -2.1065 H   0  0  0  0  0
    7.8642    2.5453   -1.1013 H   0  0  0  0  0
    8.2161    1.2713   -3.0065 H   0  0  0  0  0
    6.3292   -0.6501   -2.8522 H   0  0  0  0  0
    7.3450   -0.2721   -1.4580 H   0  0  0  0  0
    4.8358    0.3746   -4.5793 H   0  0  0  0  0
    6.1967    3.7114   -6.6810 H   0  0  0  0  0
    7.6505    3.4849   -4.6110 H   0  0  0  0  0
    6.4467   -1.4563    3.6930 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5 18  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 11 34  1  0  0  0
 12 35  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 40  1  0  0  0
 19 20  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3804837

>  <PubChem CID>
127049156

>  <Formula>
C14H20N6

>  <Molecular Weight>
272.356000

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

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CC1NC(=NCC2CCC(C2)C3=CN=CN3)NC#N

>  <Isomeric SMILES>
C1C[C@@H](C[C@H]1CN=C(NC#N)NC2CC2)C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C14H20N6/c15-8-18-14(20-12-3-4-12)17-6-10-1-2-11(5-10)13-7-16-9-19-13/h7,9-12H,1-6H2,(H,16,19)(H2,17,18,20)/t10-,11-/m0/s1

>  <InChI Key>
ACIIRLLKFPZHTL-QWRGUYRKSA-N

