
 CHEMBL123144

 38 41  0  0  0  0  0  0  0  0999 V2000
    3.1262   -0.6265   -2.8083 C   0  0  0  0  0
    3.3777   -0.1554   -1.3847 C   0  0  0  0  0
    4.0389    1.2213   -1.3609 C   0  0  0  0  0
    4.3081    1.6861    0.0699 C   0  0  0  0  0
    4.9634    3.0431    0.0653 C   0  0  0  0  0
    6.2693    3.1717    0.0545 N   0  0  0  0  0
    6.7382    4.5053    0.0268 C   0  0  0  0  0
    5.8944    5.5885    0.0023 C   0  0  0  0  0
    4.5058    5.4254    0.0073 C   0  0  0  0  0
    3.5053    6.2604   -0.0144 N   0  0  0  0  0
    2.4120    5.4030    0.0083 C   0  0  0  0  0
    2.7267    4.0905    0.0395 N   0  0  0  0  0
    4.0733    4.1326    0.0395 N   0  0  0  0  0
    1.0387    5.9036    0.0015 C   0  0  0  0  0
   -0.0515    5.0215    0.0640 C   0  0  0  0  0
   -1.3634    5.5062    0.0610 C   0  0  0  0  0
   -1.5925    6.8785   -0.0056 C   0  0  0  0  0
   -0.5239    7.7700   -0.0692 C   0  0  0  0  0
    0.7871    7.2827   -0.0651 C   0  0  0  0  0
   -3.3646    7.5354   -0.0092 Br  0  0  0  0  0
    6.6767    6.6938   -0.0255 N   0  0  0  0  0
    7.9723    6.2382   -0.0167 C   0  0  0  0  0
    8.0345    4.9201    0.0148 N   0  0  0  0  0
    2.6480   -1.6110   -2.8032 H   0  0  0  0  0
    4.0648   -0.7076   -3.3659 H   0  0  0  0  0
    2.4688    0.0680   -3.3412 H   0  0  0  0  0
    4.0153   -0.8848   -0.8719 H   0  0  0  0  0
    2.4248   -0.1195   -0.8440 H   0  0  0  0  0
    3.3978    1.9462   -1.8775 H   0  0  0  0  0
    4.9829    1.1890   -1.9194 H   0  0  0  0  0
    4.9905    0.9820    0.5615 H   0  0  0  0  0
    3.3864    1.6976    0.6616 H   0  0  0  0  0
    0.1128    3.9468    0.1171 H   0  0  0  0  0
   -2.1929    4.8057    0.1112 H   0  0  0  0  0
   -0.6969    8.8418   -0.1216 H   0  0  0  0  0
    1.6133    7.9898   -0.1147 H   0  0  0  0  0
    6.3708    7.6580   -0.0493 H   0  0  0  0  0
    8.8205    6.9099   -0.0344 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5 13  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 23  1  0  0  0
  7  8  2  0  0  0
  8 21  1  0  0  0
  8  9  1  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL123144

>  <PubChem CID>
135437142

>  <Formula>
C16H15BrN6

>  <Molecular Weight>
371.242000

>  <IUPAC Name>
8-(4-bromophenyl)-5-butyl-1H-[1,2,4]triazolo[5,1-f]purine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=NC2=C(C3=NC(=NN13)C4=CC=C(C=C4)Br)NC=N2

>  <Isomeric SMILES>
CCCCC1=NC2=C(C3=NC(=NN13)C4=CC=C(C=C4)Br)NC=N2

>  <InChI Std. ID>
InChI=1S/C16H15BrN6/c1-2-3-4-12-20-15-13(18-9-19-15)16-21-14(22-23(12)16)10-5-7-11(17)8-6-10/h5-9H,2-4H2,1H3,(H,18,19)

>  <InChI Key>
AEVGFNXLWBWXCW-UHFFFAOYSA-N

