
 CHEMBL181062

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.7677    1.2721    0.5718 C   0  0  0  0  0
    2.2720    1.1766    0.7663 C   0  0  0  0  0
    3.0222    1.4707   -0.5328 C   0  0  0  0  0
    4.4676    1.3853   -0.3533 N   0  0  0  0  0
    5.2109    2.5021   -0.0565 C   0  0  0  0  0
    6.5555    2.4358    0.1056 C   0  0  0  0  0
    7.3056    1.2404    0.0006 C   0  0  0  0  0
    8.5253    1.2175    0.1315 O   0  0  0  0  0
    6.5097    0.1263   -0.2851 N   0  0  0  0  0
    5.1125    0.1502   -0.4830 C   0  0  0  0  0
    4.4856   -0.8758   -0.7679 O   0  0  0  0  0
    7.1982   -1.1438   -0.4910 C   0  0  0  0  0
    7.6640   -1.2894   -1.9427 C   0  0  0  0  0
    8.3630   -2.6172   -2.1782 C   0  0  0  0  0
    6.9567    3.7167    0.3394 N   0  0  0  0  0
    5.8367    4.5226    0.2646 C   0  0  0  0  0
    4.7547    3.7772    0.0747 N   0  0  0  0  0
    5.8677    5.9840    0.3658 C   0  0  0  0  0
    7.0207    6.7255    0.0658 C   0  0  0  0  0
    7.0035    8.1223    0.1269 C   0  0  0  0  0
    5.8419    8.7868    0.5101 C   0  0  0  0  0
    4.6812    8.0707    0.7875 C   0  0  0  0  0
    4.6983    6.6746    0.7195 C   0  0  0  0  0
    5.8574   10.1546    0.5100 O   0  0  0  0  0
    5.7344   10.7043    1.8366 C   0  0  0  0  0
    7.0395   10.8080    2.5510 C   0  0  0  0  0
    7.5519    9.7966    3.2673 N   0  0  0  0  0
    8.7674   10.3099    3.7196 O   0  0  0  0  0
    8.8569   11.5888    3.2444 C   0  0  0  0  0
    7.8095   11.9483    2.5343 N   0  0  0  0  0
   10.0528   12.3440    3.5979 C   0  0  0  0  0
   11.1793   11.7258    4.1648 C   0  0  0  0  0
   12.3172   12.4724    4.4892 C   0  0  0  0  0
   12.3365   13.8449    4.2532 C   0  0  0  0  0
   11.2299   14.4767    3.6918 C   0  0  0  0  0
   10.0952   13.7277    3.3626 C   0  0  0  0  0
   13.7341   14.7621    4.6554 Cl  0  0  0  0  0
    0.2488    1.0485    1.5091 H   0  0  0  0  0
    0.4237    0.5599   -0.1851 H   0  0  0  0  0
    0.4769    2.2785    0.2541 H   0  0  0  0  0
    2.5269    0.1735    1.1284 H   0  0  0  0  0
    2.5823    1.8819    1.5463 H   0  0  0  0  0
    2.7615    2.4661   -0.9123 H   0  0  0  0  0
    2.7193    0.7523   -1.3041 H   0  0  0  0  0
    6.5333   -1.9740   -0.2263 H   0  0  0  0  0
    8.0612   -1.2006    0.1833 H   0  0  0  0  0
    8.3486   -0.4719   -2.1991 H   0  0  0  0  0
    6.8075   -1.2052   -2.6220 H   0  0  0  0  0
    9.2339   -2.7245   -1.5240 H   0  0  0  0  0
    8.7068   -2.6845   -3.2152 H   0  0  0  0  0
    7.6845   -3.4553   -1.9904 H   0  0  0  0  0
    7.9065    4.0201    0.5054 H   0  0  0  0  0
    7.9387    6.2396   -0.2521 H   0  0  0  0  0
    7.8951    8.6894   -0.1262 H   0  0  0  0  0
    3.7570    8.5837    1.0354 H   0  0  0  0  0
    3.7851    6.1200    0.9305 H   0  0  0  0  0
    4.9991   10.1603    2.4427 H   0  0  0  0  0
    5.3286   11.7148    1.7080 H   0  0  0  0  0
   11.1896   10.6537    4.3544 H   0  0  0  0  0
   13.1817   11.9762    4.9231 H   0  0  0  0  0
   11.2412   15.5478    3.5065 H   0  0  0  0  0
    9.2365   14.2334    2.9218 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 12 46  1  0  0  0
 13 14  1  0  0  0
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 14 49  1  0  0  0
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 15 16  1  0  0  0
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 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
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 35 36  2  0  0  0
 35 61  1  0  0  0
 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL181062

>  <PubChem CID>
21958639

>  <Formula>
C26H25ClN6O4

>  <Molecular Weight>
520.974000

>  <IUPAC Name>
8-[4-[[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]methoxy]phenyl]-1,3-dipropyl-7H-purine-2,6-dione

>  <XlogP>
6.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC4=NOC(=N4)C5=CC=C(C=C5)Cl

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC4=NOC(=N4)C5=CC=C(C=C5)Cl

>  <InChI Std. ID>
InChI=1S/C26H25ClN6O4/c1-3-13-32-23-21(25(34)33(14-4-2)26(32)35)29-22(30-23)16-7-11-19(12-8-16)36-15-20-28-24(37-31-20)17-5-9-18(27)10-6-17/h5-12H,3-4,13-15H2,1-2H3,(H,29,30)

>  <InChI Key>
ACBRNVRYVJLTKA-UHFFFAOYSA-N

