
 CHEMBL3220653

 49 50  0  0  0  0  0  0  0  0999 V2000
    3.9797   -1.3286   -7.2776 C   0  0  0  0  0
    4.1739   -0.6347   -6.0846 C   0  0  0  0  0
    4.9450   -1.1977   -5.0649 C   0  0  0  0  0
    5.5193   -2.4615   -5.2295 C   0  0  0  0  0
    5.3358   -3.1440   -6.4370 C   0  0  0  0  0
    4.5633   -2.5814   -7.4558 C   0  0  0  0  0
    6.4958   -3.1526   -3.9051 S   0  0  0  0  0
    5.5655   -4.7042   -3.6199 C   0  0  0  0  0
    6.1673   -5.5087   -2.4646 C   0  0  0  0  0
    5.9805   -4.8129   -1.1915 N   0  0  0  0  0
    6.0262   -5.4345    0.0263 C   0  0  0  0  0
    6.5915   -5.0145    1.1051 N   0  0  0  0  0
    7.3274   -3.7600    1.1839 C   0  0  0  0  0
    6.6478   -2.8298    2.1895 C   0  0  0  0  0
    5.2882   -2.3353    1.6928 C   0  0  0  0  0
    4.6271   -1.3873    2.6952 C   0  0  0  0  0
    3.3888   -0.8890    2.1357 N   0  0  0  0  0
    2.5554   -0.1277    2.8540 C   0  0  0  0  0
    1.3053    0.1513    2.4844 N   0  0  0  0  0
    0.9001    0.9330    3.4950 N   0  0  0  0  0
    1.8727    1.0626    4.4437 C   0  0  0  0  0
    2.9351    0.4084    4.0534 N   0  0  0  0  0
    1.6970    1.7643    5.5742 N   0  0  0  0  0
    5.3949   -6.6418    0.1294 N   0  0  0  0  0
    4.0313   -6.7079   -0.3554 C   0  0  0  0  0
    2.9541   -6.8135   -0.7641 N   0  0  0  0  0
    3.3783   -0.8904   -8.0701 H   0  0  0  0  0
    3.7254    0.3458   -5.9461 H   0  0  0  0  0
    5.0874   -0.6427   -4.1406 H   0  0  0  0  0
    5.7972   -4.1134   -6.6038 H   0  0  0  0  0
    4.4207   -3.1192   -8.3897 H   0  0  0  0  0
    5.5957   -5.3129   -4.5286 H   0  0  0  0  0
    4.5204   -4.4557   -3.4037 H   0  0  0  0  0
    7.2369   -5.6876   -2.6284 H   0  0  0  0  0
    5.6841   -6.4908   -2.4549 H   0  0  0  0  0
    6.4123   -3.8955   -1.2246 H   0  0  0  0  0
    7.4644   -3.2461    0.2291 H   0  0  0  0  0
    8.3359   -3.9892    1.5486 H   0  0  0  0  0
    7.3030   -1.9682    2.3668 H   0  0  0  0  0
    6.5262   -3.3454    3.1501 H   0  0  0  0  0
    4.6204   -3.1874    1.5157 H   0  0  0  0  0
    5.4127   -1.8272    0.7282 H   0  0  0  0  0
    5.3007   -0.5488    2.9104 H   0  0  0  0  0
    4.4386   -1.9217    3.6344 H   0  0  0  0  0
    2.9551   -1.4446    1.4093 H   0  0  0  0  0
   -0.0256    1.3381    3.4763 H   0  0  0  0  0
    0.7738    1.9214    5.9617 H   0  0  0  0  0
    2.4129    1.6361    6.2848 H   0  0  0  0  0
    5.4706   -6.9572    1.0892 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 34  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 24  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 41  1  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 23  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL3220653

>  <PubChem CID>
90667250

>  <Formula>
C16H23N9S

>  <Molecular Weight>
373.483000

>  <IUPAC Name>
2-[4-[(5-amino-1H-1,2,4-triazol-3-yl)amino]butyl]-1-cyano-3-(2-phenylsulfanylethyl)guanidine

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)SCCNC(=NCCCCNC2=NNC(=N2)N)NC#N

>  <Isomeric SMILES>
C1=CC=C(C=C1)SCCNC(=NCCCCNC2=NNC(=N2)N)NC#N

>  <InChI Std. ID>
InChI=1S/C16H23N9S/c17-12-22-15(21-10-11-26-13-6-2-1-3-7-13)19-8-4-5-9-20-16-23-14(18)24-25-16/h1-3,6-7H,4-5,8-11H2,(H2,19,21,22)(H4,18,20,23,24,25)

>  <InChI Key>
BTLGXJUDLJOGSO-UHFFFAOYSA-N

