
 CHEMBL77959

 55 59  0  0  0  0  0  0  0  0999 V2000
    0.9068    1.2897    2.3863 C   0  0  0  0  0
    1.9731    1.5904    1.3431 C   0  0  0  0  0
    3.3297    1.0170    1.7603 C   0  0  0  0  0
    4.4335    1.3466    0.7661 C   0  0  0  0  0
    4.9570    0.4526   -0.1233 C   0  0  0  0  0
    6.0410    0.9318   -0.9294 C   0  0  0  0  0
    6.8353    0.3612   -1.8110 N   0  0  0  0  0
    7.6216    1.3904   -2.2277 C   0  0  0  0  0
    7.4087    2.5614   -1.6358 N   0  0  0  0  0
    6.3871    2.2468   -0.8118 N   0  0  0  0  0
    5.7811    3.1007    0.0893 C   0  0  0  0  0
    4.8454    2.6755    0.8863 N   0  0  0  0  0
    6.2846    4.5073    0.0868 C   0  0  0  0  0
    8.5432    1.1455   -3.1508 N   0  0  0  0  0
    4.4605   -0.9812   -0.2973 C   0  0  0  0  0
    3.4461   -1.1154   -1.4155 C   0  0  0  0  0
    3.8385   -0.9585   -2.7512 C   0  0  0  0  0
    2.8950   -0.9671   -3.7798 C   0  0  0  0  0
    1.5328   -1.1534   -3.5072 C   0  0  0  0  0
    1.1510   -1.3791   -2.1757 C   0  0  0  0  0
    2.0943   -1.3513   -1.1405 C   0  0  0  0  0
    0.5447   -1.0977   -4.6007 C   0  0  0  0  0
    0.6231   -2.0775   -5.6155 C   0  0  0  0  0
   -0.2658   -2.0924   -6.6916 C   0  0  0  0  0
   -1.2631   -1.1305   -6.7756 C   0  0  0  0  0
   -1.3662   -0.1541   -5.7849 C   0  0  0  0  0
   -0.4691   -0.1135   -4.6965 C   0  0  0  0  0
   -0.6232    0.9719   -3.7287 C   0  0  0  0  0
   -1.8071    1.5359   -3.4143 N   0  0  0  0  0
   -1.4030    2.4581   -2.5301 N   0  0  0  0  0
   -0.0911    2.5138   -2.2932 N   0  0  0  0  0
    0.4254    1.5711   -3.0677 N   0  0  0  0  0
   -0.0639    1.6733    2.0589 H   0  0  0  0  0
    1.1533    1.7614    3.3431 H   0  0  0  0  0
    0.8095    0.2117    2.5504 H   0  0  0  0  0
    2.0415    2.6765    1.2083 H   0  0  0  0  0
    1.6646    1.1679    0.3817 H   0  0  0  0  0
    3.2346   -0.0584    1.9315 H   0  0  0  0  0
    3.6136    1.4327    2.7378 H   0  0  0  0  0
    5.7203    5.1067    0.8065 H   0  0  0  0  0
    6.1609    4.9513   -0.9054 H   0  0  0  0  0
    7.3415    4.5303    0.3665 H   0  0  0  0  0
    9.2981    1.8088   -3.2525 H   0  0  0  0  0
    8.7928    0.1791   -3.3150 H   0  0  0  0  0
    4.0506   -1.3902    0.6315 H   0  0  0  0  0
    5.3124   -1.6388   -0.5201 H   0  0  0  0  0
    4.8831   -0.7943   -3.0066 H   0  0  0  0  0
    3.2319   -0.7936   -4.7998 H   0  0  0  0  0
    0.1040   -1.5456   -1.9297 H   0  0  0  0  0
    1.7541   -1.4888   -0.1171 H   0  0  0  0  0
    1.3926   -2.8472   -5.5649 H   0  0  0  0  0
   -0.1762   -2.8557   -7.4598 H   0  0  0  0  0
   -1.9580   -1.1339   -7.6106 H   0  0  0  0  0
   -2.1503    0.5973   -5.8728 H   0  0  0  0  0
   -2.0544    3.0851   -2.0664 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 12  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 15  1  0  0  0
  6 10  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 40  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 30 31  1  0  0  0
 30 55  1  0  0  0
 31 32  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL77959

>  <PubChem CID>
10410148

>  <Formula>
C23H23N9

>  <Molecular Weight>
425.500000

>  <IUPAC Name>
5-methyl-7-propyl-8-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-amine

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCC1=C(C2=NC(=NN2C(=N1)C)N)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <Isomeric SMILES>
CCCC1=C(C2=NC(=NN2C(=N1)C)N)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5

>  <InChI Std. ID>
InChI=1S/C23H23N9/c1-3-6-20-19(22-26-23(24)29-32(22)14(2)25-20)13-15-9-11-16(12-10-15)17-7-4-5-8-18(17)21-27-30-31-28-21/h4-5,7-12H,3,6,13H2,1-2H3,(H2,24,29)(H,27,28,30,31)

>  <InChI Key>
BTXRCULRNOINGZ-UHFFFAOYSA-N

