
 CHEMBL3806146

 40 42  0  0  0  0  0  0  0  0999 V2000
   -0.1491    2.4249    3.1143 C   0  0  0  0  0
    0.1394    1.0154    3.5384 C   0  0  0  0  0
   -0.0011    1.3458    2.0784 C   0  0  0  0  0
    1.1699    1.2884    1.2037 N   0  0  0  0  0
    1.2372    1.9271   -0.0162 C   0  0  0  0  0
    2.0361    1.6048   -0.9763 N   0  0  0  0  0
    2.9906    0.5118   -0.8637 C   0  0  0  0  0
    4.1393    0.7953   -1.8316 C   0  0  0  0  0
    5.0060    1.9772   -1.3997 C   0  0  0  0  0
    6.2806    1.8189   -2.2203 C   0  0  0  0  0
    6.4265    0.3103   -2.4894 C   0  0  0  0  0
    5.1592   -0.3414   -1.9108 C   0  0  0  0  0
    6.6468    0.0361   -3.9430 C   0  0  0  0  0
    7.8124   -0.1159   -4.6665 C   0  0  0  0  0
    7.5469   -0.3402   -5.9917 N   0  0  0  0  0
    6.2389   -0.3146   -6.0905 C   0  0  0  0  0
    5.6492   -0.0799   -4.8817 N   0  0  0  0  0
    0.4086    3.0094   -0.1379 N   0  0  0  0  0
    0.0195    3.4211   -1.4616 C   0  0  0  0  0
   -0.3774    3.7848   -2.4882 N   0  0  0  0  0
   -1.1403    2.8173    3.3094 H   0  0  0  0  0
    0.6477    3.1528    3.2221 H   0  0  0  0  0
   -0.6584    0.4539    4.0110 H   0  0  0  0  0
    1.1263    0.8003    3.9316 H   0  0  0  0  0
   -0.9018    0.9709    1.5965 H   0  0  0  0  0
    1.7075    0.4310    1.2520 H   0  0  0  0  0
    2.4990   -0.4278   -1.1400 H   0  0  0  0  0
    3.3939    0.4045    0.1491 H   0  0  0  0  0
    3.7340    0.9943   -2.8326 H   0  0  0  0  0
    5.2434    1.9178   -0.3302 H   0  0  0  0  0
    4.5222    2.9416   -1.5831 H   0  0  0  0  0
    6.1970    2.3970   -3.1487 H   0  0  0  0  0
    7.1449    2.2120   -1.6734 H   0  0  0  0  0
    7.2950   -0.0776   -1.9407 H   0  0  0  0  0
    4.7872   -1.1913   -2.4924 H   0  0  0  0  0
    5.3783   -0.7129   -0.9008 H   0  0  0  0  0
    8.8302   -0.0697   -4.3006 H   0  0  0  0  0
    5.6679   -0.4539   -6.9985 H   0  0  0  0  0
    4.6544   -0.0075   -4.7182 H   0  0  0  0  0
   -0.2804    3.1421    0.5809 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>
CHEMBL3806146

>  <PubChem CID>
127052634

>  <Formula>
C14H20N6

>  <Molecular Weight>
272.356000

>  <IUPAC Name>
1-cyano-3-cyclopropyl-2-[[(1R,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+/m1/s1

>  <InChI Key>
ACIIRLLKFPZHTL-MNOVXSKESA-N

