
 CHEMBL3804906

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.1644    0.8776   -3.7064 C   0  0  0  0  0
    1.3371    0.0979   -2.8000 N   0  0  0  0  0
    0.7842    0.6780   -1.7871 C   0  0  0  0  0
    0.8959    1.9994   -1.4469 N   0  0  0  0  0
    1.0403    2.4800   -0.0787 C   0  0  0  0  0
    0.5486    3.9241    0.0167 C   0  0  0  0  0
    0.6390    4.4845    1.4329 C   0  0  0  0  0
    0.4988    5.9920    1.2409 C   0  0  0  0  0
    1.0741    6.2936   -0.1550 C   0  0  0  0  0
    1.3917    4.9242   -0.7782 C   0  0  0  0  0
    0.1522    7.0869   -1.0241 C   0  0  0  0  0
   -1.2190    7.1084   -1.1855 C   0  0  0  0  0
   -1.5893    8.0108   -2.1483 N   0  0  0  0  0
   -0.4680    8.5315   -2.5853 C   0  0  0  0  0
    0.6122    8.0079   -1.9364 N   0  0  0  0  0
    0.0172   -0.1140   -0.9830 N   0  0  0  0  0
   -1.3442    0.3384   -0.7727 C   0  0  0  0  0
   -2.4358    0.6641   -0.5693 N   0  0  0  0  0
    2.5100    0.2312   -4.5188 H   0  0  0  0  0
    3.0516    1.2690   -3.1984 H   0  0  0  0  0
    1.6020    1.6992   -4.1608 H   0  0  0  0  0
    1.4636    2.5343   -2.0922 H   0  0  0  0  0
    2.0947    2.4075    0.2130 H   0  0  0  0  0
    0.4724    1.8662    0.6282 H   0  0  0  0  0
   -0.4934    3.9783   -0.3278 H   0  0  0  0  0
    1.6132    4.2560    1.8828 H   0  0  0  0  0
   -0.1378    4.0822    2.0906 H   0  0  0  0  0
   -0.5538    6.2797    1.3378 H   0  0  0  0  0
    1.0460    6.5325    2.0212 H   0  0  0  0  0
    2.0109    6.8551   -0.0406 H   0  0  0  0  0
    1.1822    4.8745   -1.8524 H   0  0  0  0  0
    2.4590    4.7060   -0.6416 H   0  0  0  0  0
   -1.9621    6.5201   -0.6620 H   0  0  0  0  0
   -0.3760    9.2795   -3.3612 H   0  0  0  0  0
    1.5775    8.2505   -2.1108 H   0  0  0  0  0
    0.0295   -1.0514   -1.3680 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>
CHEMBL3804906

>  <PubChem CID>
127051301

>  <Formula>
C12H18N6

>  <Molecular Weight>
246.318000

>  <IUPAC Name>
1-cyano-3-[[(1S,3S)-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-/m0/s1

>  <InChI Key>
WYMMYOFAUJTQKL-UWVGGRQHSA-N

