
 CHEMBL224718

 55 58  0  0  0  0  0  0  0  0999 V2000
   -0.0785    4.9963   -2.4012 C   0  0  0  0  0
    1.3532    5.4923   -2.5233 C   0  0  0  0  0
    2.3211    4.6208   -1.7224 C   0  0  0  0  0
    3.7570    5.1314   -1.8495 C   0  0  0  0  0
    4.7382    4.2611   -1.0621 C   0  0  0  0  0
    6.1655    4.7968   -1.1860 C   0  0  0  0  0
    7.0778    3.9347   -0.4497 N   0  0  0  0  0
    8.4168    4.3426   -0.4607 C   0  0  0  0  0
    8.7340    5.6621   -0.5613 N   0  0  0  0  0
   10.0312    6.0622   -0.5428 C   0  0  0  0  0
   11.1106    5.2543   -0.4409 N   0  0  0  0  0
   10.7571    3.9638   -0.3479 C   0  0  0  0  0
    9.4809    3.4362   -0.3521 C   0  0  0  0  0
    9.5493    2.0697   -0.2514 N   0  0  0  0  0
   10.8331    1.7265   -0.1750 N   0  0  0  0  0
   11.5614    2.8653   -0.2316 N   0  0  0  0  0
   13.0047    2.8426   -0.0626 C   0  0  0  0  0
   13.7827    2.5539   -1.3305 C   0  0  0  0  0
   13.3061    2.9443   -2.5972 C   0  0  0  0  0
   14.0565    2.7180   -3.7549 C   0  0  0  0  0
   15.3060    2.1137   -3.6723 C   0  0  0  0  0
   15.8107    1.7433   -2.4290 C   0  0  0  0  0
   15.0619    1.9685   -1.2681 C   0  0  0  0  0
   15.7936    1.5236    0.2351 Cl  0  0  0  0  0
   10.2837    7.5173   -0.6441 C   0  0  0  0  0
   11.5884    8.0331   -0.7769 C   0  0  0  0  0
   11.8263    9.4091   -0.8646 C   0  0  0  0  0
   10.7626   10.3045   -0.8212 C   0  0  0  0  0
    9.4627    9.8267   -0.6928 C   0  0  0  0  0
    9.2284    8.4504   -0.6068 C   0  0  0  0  0
   -0.7515    5.6362   -2.9803 H   0  0  0  0  0
   -0.4109    5.0098   -1.3584 H   0  0  0  0  0
   -0.1731    3.9736   -2.7796 H   0  0  0  0  0
    1.4057    6.5288   -2.1699 H   0  0  0  0  0
    1.6432    5.4955   -3.5806 H   0  0  0  0  0
    2.2652    3.5853   -2.0790 H   0  0  0  0  0
    2.0247    4.6162   -0.6664 H   0  0  0  0  0
    3.8107    6.1654   -1.4870 H   0  0  0  0  0
    4.0486    5.1451   -2.9070 H   0  0  0  0  0
    4.6947    3.2283   -1.4296 H   0  0  0  0  0
    4.4459    4.2334   -0.0049 H   0  0  0  0  0
    6.1926    5.8191   -0.7889 H   0  0  0  0  0
    6.4553    4.8309   -2.2436 H   0  0  0  0  0
    6.9952    2.9394   -0.6434 H   0  0  0  0  0
   13.1882    2.0834    0.7053 H   0  0  0  0  0
   13.3129    3.8143    0.3395 H   0  0  0  0  0
   12.3427    3.4375   -2.7118 H   0  0  0  0  0
   13.6633    3.0210   -4.7230 H   0  0  0  0  0
   15.8901    1.9404   -4.5725 H   0  0  0  0  0
   16.7952    1.2853   -2.3682 H   0  0  0  0  0
   12.4421    7.3577   -0.8128 H   0  0  0  0  0
   12.8443    9.7773   -0.9645 H   0  0  0  0  0
   10.9464   11.3734   -0.8855 H   0  0  0  0  0
    8.6271   10.5208   -0.6560 H   0  0  0  0  0
    8.2004    8.1054   -0.5016 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 48  1  0  0  0
 21 22  1  0  0  0
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 22 23  2  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
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 29 30  2  0  0  0
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 30 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL224718

>  <PubChem CID>
16111752

>  <Formula>
C23H25ClN6

>  <Molecular Weight>
420.945000

>  <IUPAC Name>
3-[(2-chlorophenyl)methyl]-N-hexyl-5-phenyltriazolo[4,5-d]pyrimidin-7-amine

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCNC1=NC(=NC2=C1N=NN2CC3=CC=CC=C3Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
CCCCCCNC1=NC(=NC2=C1N=NN2CC3=CC=CC=C3Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C23H25ClN6/c1-2-3-4-10-15-25-22-20-23(27-21(26-22)17-11-6-5-7-12-17)30(29-28-20)16-18-13-8-9-14-19(18)24/h5-9,11-14H,2-4,10,15-16H2,1H3,(H,25,26,27)

>  <InChI Key>
ARBBOHNBMWZRMR-UHFFFAOYSA-N

