
 CHEMBL52036

 58 62  0  0  0  0  0  0  0  0999 V2000
    4.9853   -2.5235    1.0555 C   0  0  0  0  0
    4.3208   -1.4263    0.2403 C   0  0  0  0  0
    4.9935   -0.0701    0.4599 C   0  0  0  0  0
    4.2958    1.0186   -0.3580 C   0  0  0  0  0
    4.9119    2.3256   -0.1643 N   0  0  0  0  0
    4.2172    3.3051    0.6743 C   0  0  0  0  0
    3.3332    4.1659   -0.2048 C   0  0  0  0  0
    2.0524    3.7349   -0.5626 C   0  0  0  0  0
    1.3023    4.4452   -1.5024 C   0  0  0  0  0
    1.7889    5.6254   -2.0972 C   0  0  0  0  0
    3.0404    6.0921   -1.6661 C   0  0  0  0  0
    3.8146    5.3601   -0.7551 C   0  0  0  0  0
    0.9847    6.3139   -3.1395 C   0  0  0  0  0
   -0.3857    6.5464   -2.8687 C   0  0  0  0  0
   -1.2430    7.1348   -3.8015 C   0  0  0  0  0
   -0.7505    7.5266   -5.0362 C   0  0  0  0  0
    0.5983    7.3385   -5.3284 C   0  0  0  0  0
    1.4789    6.7347   -4.4014 C   0  0  0  0  0
    2.8667    6.6033   -4.8278 C   0  0  0  0  0
    3.6547    5.5249   -4.6596 N   0  0  0  0  0
    4.8016    5.9858   -5.1787 N   0  0  0  0  0
    4.7548    7.2079   -5.7211 N   0  0  0  0  0
    3.5133    7.6166   -5.5043 N   0  0  0  0  0
    6.1951    2.6248   -0.5757 C   0  0  0  0  0
    6.9753    3.4259    0.1951 N   0  0  0  0  0
    8.2387    3.7033   -0.1850 C   0  0  0  0  0
    8.8710    3.3037   -1.2898 N   0  0  0  0  0
    8.0906    2.5434   -2.0740 C   0  0  0  0  0
    6.7881    2.1952   -1.7601 C   0  0  0  0  0
    6.3675    1.4880   -2.8541 N   0  0  0  0  0
    7.4113    1.3962   -3.7423 C   0  0  0  0  0
    8.4677    2.0369   -3.2896 N   0  0  0  0  0
    7.2930    0.6795   -5.0335 C   0  0  0  0  0
    4.4929   -3.4832    0.8701 H   0  0  0  0  0
    4.9192   -2.3097    2.1273 H   0  0  0  0  0
    6.0416   -2.6261    0.7887 H   0  0  0  0  0
    3.2615   -1.3671    0.5154 H   0  0  0  0  0
    4.3646   -1.6935   -0.8222 H   0  0  0  0  0
    6.0515   -0.1393    0.1802 H   0  0  0  0  0
    4.9627    0.1931    1.5245 H   0  0  0  0  0
    3.2433    1.0522   -0.0518 H   0  0  0  0  0
    4.2670    0.7475   -1.4160 H   0  0  0  0  0
    4.8918    3.9402    1.2612 H   0  0  0  0  0
    3.5972    2.7944    1.4232 H   0  0  0  0  0
    1.6413    2.8192   -0.1443 H   0  0  0  0  0
    0.3323    4.0462   -1.7939 H   0  0  0  0  0
    3.4531    7.0136   -2.0697 H   0  0  0  0  0
    4.8131    5.7110   -0.5031 H   0  0  0  0  0
   -0.8028    6.2643   -1.9025 H   0  0  0  0  0
   -2.2913    7.2843   -3.5578 H   0  0  0  0  0
   -1.4103    7.9819   -5.7712 H   0  0  0  0  0
    0.9686    7.6593   -6.3021 H   0  0  0  0  0
    5.6619    5.4454   -5.1621 H   0  0  0  0  0
    8.8094    4.3316    0.4917 H   0  0  0  0  0
    5.4368    1.1340   -3.0100 H   0  0  0  0  0
    8.2642    0.6279   -5.5349 H   0  0  0  0  0
    6.5936    1.1984   -5.6962 H   0  0  0  0  0
    6.9353   -0.3427   -4.8787 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5 24  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 48  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 49  1  0  0  0
 15 16  2  0  0  0
 15 50  1  0  0  0
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 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 28  1  0  0  0
 28 32  1  0  0  0
 28 29  2  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
 31 33  1  0  0  0
 33 56  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52036

>  <PubChem CID>
44211263

>  <Formula>
C24H25N9

>  <Molecular Weight>
439.527000

>  <IUPAC Name>
N-butyl-8-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-7H-purin-6-amine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=NC5=C4NC(=N5)C

>  <Isomeric SMILES>
CCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=NC5=C4NC(=N5)C

>  <InChI Std. ID>
InChI=1S/C24H25N9/c1-3-4-13-33(24-21-23(25-15-26-24)28-16(2)27-21)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)22-29-31-32-30-22/h5-12,15H,3-4,13-14H2,1-2H3,(H,25,26,27,28)(H,29,30,31,32)

>  <InChI Key>
AADRGVCQNSFPFW-UHFFFAOYSA-N

