
 CHEMBL159195

 43 46  0  0  0  0  0  0  0  0999 V2000
    1.4500   -0.5916    1.3479 C   0  0  0  0  0
    2.7323   -0.3282    0.6156 C   0  0  0  0  0
    3.1970    0.9844    0.4355 C   0  0  0  0  0
    4.3944    1.2565   -0.2376 C   0  0  0  0  0
    5.1102    0.1695   -0.7609 C   0  0  0  0  0
    4.6541   -1.1422   -0.6020 C   0  0  0  0  0
    3.4687   -1.3902    0.0853 C   0  0  0  0  0
    4.8677    2.5564   -0.4791 N   0  0  0  0  0
    4.2432    3.8088   -0.3811 C   0  0  0  0  0
    2.8947    3.9347   -0.2109 N   0  0  0  0  0
    2.3404    5.1637   -0.1620 C   0  0  0  0  0
    2.9559    6.3550   -0.2609 N   0  0  0  0  0
    4.2791    6.1904   -0.4253 C   0  0  0  0  0
    4.9783    5.0004   -0.5042 C   0  0  0  0  0
    6.3113    5.2646   -0.7057 N   0  0  0  0  0
    6.4654    6.5859   -0.7568 N   0  0  0  0  0
    5.2482    7.1419   -0.5619 N   0  0  0  0  0
    5.0746    8.5753   -0.5701 C   0  0  0  0  0
    5.7856    9.2891    0.5799 C   0  0  0  0  0
    5.3510    8.8444    1.9567 C   0  0  0  0  0
    4.0252    8.9977    2.3846 C   0  0  0  0  0
    3.6401    8.5772    3.6592 C   0  0  0  0  0
    4.5757    8.0086    4.5210 C   0  0  0  0  0
    5.8974    7.8579    4.1091 C   0  0  0  0  0
    6.2834    8.2726    2.8338 C   0  0  0  0  0
    1.0452    0.3239    1.7920 H   0  0  0  0  0
    1.6179   -1.3063    2.1600 H   0  0  0  0  0
    0.7000   -0.9954    0.6607 H   0  0  0  0  0
    2.6157    1.8009    0.8537 H   0  0  0  0  0
    6.0296    0.3360   -1.3168 H   0  0  0  0  0
    5.2209   -1.9687   -1.0223 H   0  0  0  0  0
    3.1188   -2.4131    0.2010 H   0  0  0  0  0
    5.8562    2.6218   -0.6941 H   0  0  0  0  0
    1.2627    5.1902   -0.0305 H   0  0  0  0  0
    4.0003    8.7902   -0.5575 H   0  0  0  0  0
    5.4624    8.9354   -1.5302 H   0  0  0  0  0
    5.6062   10.3687    0.4983 H   0  0  0  0  0
    6.8700    9.1571    0.4731 H   0  0  0  0  0
    3.2774    9.4415    1.7316 H   0  0  0  0  0
    2.6082    8.6928    3.9806 H   0  0  0  0  0
    4.2752    7.6821    5.5131 H   0  0  0  0  0
    6.6292    7.4149    4.7796 H   0  0  0  0  0
    7.3197    8.1399    2.5290 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 20  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 41  1  0  0  0
 24 25  2  0  0  0
 24 42  1  0  0  0
 25 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL159195

>  <PubChem CID>
10640176

>  <Formula>
C19H18N6

>  <Molecular Weight>
330.395000

>  <IUPAC Name>
N-(3-methylphenyl)-3-(2-phenylethyl)triazolo[4,5-d]pyrimidin-7-amine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC(=CC=C1)NC2=NC=NC3=C2N=NN3CCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC(=CC=C1)NC2=NC=NC3=C2N=NN3CCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C19H18N6/c1-14-6-5-9-16(12-14)22-18-17-19(21-13-20-18)25(24-23-17)11-10-15-7-3-2-4-8-15/h2-9,12-13H,10-11H2,1H3,(H,20,21,22)

>  <InChI Key>
BZKYXXHXXFNVIV-UHFFFAOYSA-N

