
 CHEMBL179935

 62 66  0  0  0  0  0  0  0  0999 V2000
    0.8113    1.2145    0.6742 C   0  0  0  0  0
    2.3239    1.1542    0.8077 C   0  0  0  0  0
    3.0145    1.3908   -0.5357 C   0  0  0  0  0
    4.4670    1.3333   -0.4105 N   0  0  0  0  0
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    6.5516    2.4273   -0.0487 C   0  0  0  0  0
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    8.5379    1.2364   -0.0279 O   0  0  0  0  0
    6.5267    0.1031   -0.3428 N   0  0  0  0  0
    5.1237    0.1015   -0.5042 C   0  0  0  0  0
    4.5046   -0.9432   -0.7247 O   0  0  0  0  0
    7.2250   -1.1689   -0.4974 C   0  0  0  0  0
    7.6458   -1.3961   -1.9514 C   0  0  0  0  0
    8.3682   -2.7217   -2.1245 C   0  0  0  0  0
    6.9403    3.7196    0.1355 N   0  0  0  0  0
    5.8081    4.5092    0.0694 C   0  0  0  0  0
    4.7331    3.7437   -0.0786 N   0  0  0  0  0
    5.8188    5.9743    0.1381 C   0  0  0  0  0
    6.9814    6.7262   -0.0856 C   0  0  0  0  0
    6.9415    8.1240   -0.0575 C   0  0  0  0  0
    5.7467    8.7864    0.2123 C   0  0  0  0  0
    4.5785    8.0572    0.4150 C   0  0  0  0  0
    4.6193    6.6589    0.3836 C   0  0  0  0  0
    5.7770   10.1524    0.1625 O   0  0  0  0  0
    5.2563   10.7996    1.3380 C   0  0  0  0  0
    6.2249   10.8383    2.4704 C   0  0  0  0  0
    6.2176    9.9353    3.4611 N   0  0  0  0  0
    7.2612   10.3585    4.2848 O   0  0  0  0  0
    7.7855   11.4877    3.7133 C   0  0  0  0  0
    7.1794   11.8186    2.5950 N   0  0  0  0  0
    8.8974   12.1117    4.4216 C   0  0  0  0  0
    9.7876   11.3029    5.1569 C   0  0  0  0  0
   10.8729   11.8554    5.8424 C   0  0  0  0  0
   11.0896   13.2283    5.8072 C   0  0  0  0  0
   10.2207   14.0473    5.0884 C   0  0  0  0  0
    9.1311   13.4974    4.3983 C   0  0  0  0  0
    8.0949   14.6154    3.5775 Cl  0  0  0  0  0
    0.3377    1.0355    1.6446 H   0  0  0  0  0
    0.4484    0.4553   -0.0259 H   0  0  0  0  0
    0.4884    2.1967    0.3146 H   0  0  0  0  0
    2.6124    0.1763    1.2110 H   0  0  0  0  0
    2.6536    1.9050    1.5355 H   0  0  0  0  0
    2.7242    2.3620   -0.9544 H   0  0  0  0  0
    2.6910    0.6294   -1.2557 H   0  0  0  0  0
    6.5793   -1.9886   -0.1621 H   0  0  0  0  0
    8.1096   -1.1764    0.1506 H   0  0  0  0  0
    8.3020   -0.5828   -2.2833 H   0  0  0  0  0
    6.7657   -1.3756   -2.6049 H   0  0  0  0  0
    9.2685   -2.7623   -1.5031 H   0  0  0  0  0
    8.6699   -2.8549   -3.1683 H   0  0  0  0  0
    7.7206   -3.5599   -1.8485 H   0  0  0  0  0
    7.8902    4.0377    0.2701 H   0  0  0  0  0
    7.9301    6.2499   -0.3159 H   0  0  0  0  0
    7.8439    8.6974   -0.2530 H   0  0  0  0  0
    3.6233    8.5504    0.5659 H   0  0  0  0  0
    3.6974    6.0986    0.5348 H   0  0  0  0  0
    4.2952   10.3773    1.6525 H   0  0  0  0  0
    5.0396   11.8327    1.0406 H   0  0  0  0  0
    9.6484   10.2229    5.1950 H   0  0  0  0  0
   11.5483   11.2112    6.4010 H   0  0  0  0  0
   11.9321   13.6627    6.3403 H   0  0  0  0  0
   10.3936   15.1211    5.0720 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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 13 14  1  0  0  0
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 35 62  1  0  0  0
 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL179935

>  <PubChem CID>
21958720

>  <Formula>
C26H25ClN6O4

>  <Molecular Weight>
520.974000

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

>  <XlogP>
6.200

>  <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=CC=C5Cl

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC4=NOC(=N4)C5=CC=CC=C5Cl

>  <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)16-9-11-17(12-10-16)36-15-20-28-24(37-31-20)18-7-5-6-8-19(18)27/h5-12H,3-4,13-15H2,1-2H3,(H,29,30)

>  <InChI Key>
AJJCTKMXFBGKIW-UHFFFAOYSA-N

