
 CHEMBL1090123

 25 27  0  0  0  0  0  0  0  0999 V2000
    4.9681   -0.3265    0.4642 C   0  0  0  0  0
    3.3118    0.3553    0.2488 S   0  0  0  0  0
    3.6651    2.0755    0.1646 C   0  0  0  0  0
    4.8955    2.4817    0.2674 N   0  0  0  0  0
    5.0966    3.8182    0.1861 C   0  0  0  0  0
    6.1929    4.5425    0.2230 N   0  0  0  0  0
    5.7341    5.8360    0.0549 C   0  0  0  0  0
    4.4025    5.9495   -0.0868 N   0  0  0  0  0
    4.0404    4.6611    0.0219 N   0  0  0  0  0
    2.7409    4.1743   -0.0742 C   0  0  0  0  0
    2.5602    2.8897   -0.0144 N   0  0  0  0  0
    1.7055    5.0572   -0.2420 N   0  0  0  0  0
    6.6553    7.0101    0.0208 C   0  0  0  0  0
    8.0294    6.9575    0.1670 C   0  0  0  0  0
    8.5041    8.2880    0.0671 C   0  0  0  0  0
    7.3942    9.0728   -0.1345 C   0  0  0  0  0
    6.2708    8.3114   -0.1632 O   0  0  0  0  0
    4.8999   -1.4160    0.5288 H   0  0  0  0  0
    5.4234    0.0422    1.3876 H   0  0  0  0  0
    5.6063   -0.0747   -0.3874 H   0  0  0  0  0
    0.8507    4.6691   -0.6230 H   0  0  0  0  0
    1.9541    5.9886   -0.5702 H   0  0  0  0  0
    8.6112    6.0594    0.3271 H   0  0  0  0  0
    9.5268    8.6313    0.1336 H   0  0  0  0  0
    7.2411   10.1345   -0.2695 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  3 11  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 23  1  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1090123

>  <PubChem CID>
11776764

>  <Formula>
C9H8N6OS

>  <Molecular Weight>
248.264000

>  <IUPAC Name>
2-(furan-2-yl)-5-methylsulfanyl-[1,2,4]triazolo[1,5-a][1,3,5]triazin-7-amine

>  <XlogP>
1.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CSC1=NC2=NC(=NN2C(=N1)N)C3=CC=CO3

>  <Isomeric SMILES>
CSC1=NC2=NC(=NN2C(=N1)N)C3=CC=CO3

>  <InChI Std. ID>
InChI=1S/C9H8N6OS/c1-17-9-12-7(10)15-8(13-9)11-6(14-15)5-3-2-4-16-5/h2-4H,1H3,(H2,10,11,12,13,14)

>  <InChI Key>
APSHQFCMMKRIFB-UHFFFAOYSA-N

