
 CHEMBL196259

 40 43  0  0  0  0  0  0  0  0999 V2000
    0.6450   -0.0280    0.0019 C   0  0  0  0  0
    2.0863   -0.0807   -0.0301 N   0  0  0  0  0
    2.8150   -1.2433   -0.0492 C   0  0  0  0  0
    4.1372   -0.8446   -0.0792 C   0  0  0  0  0
    5.1020   -1.8622   -0.1021 C   0  0  0  0  0
    4.6841   -3.1475   -0.0708 N   0  0  0  0  0
    3.3538   -3.4089   -0.0572 C   0  0  0  0  0
    2.3509   -2.5028   -0.0362 N   0  0  0  0  0
    2.9534   -4.8592   -0.0096 C   0  0  0  0  0
    2.7998   -5.3189    1.4384 C   0  0  0  0  0
    2.3897   -6.7686    1.5222 C   0  0  0  0  0
    1.0344   -7.1236    1.5427 C   0  0  0  0  0
    0.6569   -8.4659    1.6030 C   0  0  0  0  0
    1.6290   -9.4639    1.6382 C   0  0  0  0  0
    2.9796   -9.1211    1.6109 C   0  0  0  0  0
    3.3595   -7.7795    1.5506 C   0  0  0  0  0
    6.4687   -1.6146   -0.1291 N   0  0  0  0  0
    4.2348    0.5275   -0.0628 N   0  0  0  0  0
    2.9830    0.9696   -0.0397 C   0  0  0  0  0
    2.6434    2.3245   -0.0254 N   0  0  0  0  0
    1.3538    2.7481   -0.0057 N   0  0  0  0  0
    1.5034    4.0760   -0.0001 C   0  0  0  0  0
    2.8629    4.4030   -0.0122 C   0  0  0  0  0
    3.5959    3.2884   -0.0255 N   0  0  0  0  0
    0.2320   -1.0401    0.0122 H   0  0  0  0  0
    0.2915    0.4861   -0.8951 H   0  0  0  0  0
    0.3314    0.4871    0.9130 H   0  0  0  0  0
    3.7088   -5.4615   -0.5294 H   0  0  0  0  0
    2.0137   -4.9919   -0.5603 H   0  0  0  0  0
    2.0570   -4.7018    1.9614 H   0  0  0  0  0
    3.7389   -5.1753    1.9893 H   0  0  0  0  0
    0.2643   -6.3561    1.5127 H   0  0  0  0  0
   -0.3964   -8.7331    1.6218 H   0  0  0  0  0
    1.3344  -10.5088    1.6855 H   0  0  0  0  0
    3.7382   -9.8989    1.6357 H   0  0  0  0  0
    4.4174   -7.5272    1.5265 H   0  0  0  0  0
    7.0031   -2.3920    0.2344 H   0  0  0  0  0
    6.7136   -0.6833    0.1898 H   0  0  0  0  0
    0.6370    4.7227    0.0126 H   0  0  0  0  0
    3.3453    5.3706   -0.0114 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 19  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 17  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 15 16  2  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 17 37  1  0  0  0
 17 38  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 39  1  0  0  0
 23 24  2  0  0  0
 23 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL196259

>  <PubChem CID>
11702501

>  <Formula>
C16H16N8

>  <Molecular Weight>
320.360000

>  <IUPAC Name>
9-methyl-2-(2-phenylethyl)-8-(triazol-2-yl)purin-6-amine

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN1C2=C(C(=NC(=N2)CCC3=CC=CC=C3)N)N=C1N4N=CC=N4

>  <Isomeric SMILES>
CN1C2=C(C(=NC(=N2)CCC3=CC=CC=C3)N)N=C1N4N=CC=N4

>  <InChI Std. ID>
InChI=1S/C16H16N8/c1-23-15-13(22-16(23)24-18-9-10-19-24)14(17)20-12(21-15)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H2,17,20,21)

>  <InChI Key>
ABAHFXBQXJPKNX-UHFFFAOYSA-N

