
 CHEMBL437168

 66 70  0  0  0  0  0  0  0  0999 V2000
    2.5059    8.8340   -2.2890 C   0  0  0  0  0
    1.7831    7.7799   -1.4734 C   0  0  0  0  0
    2.6906    7.0930   -0.5820 N   0  0  0  0  0
    2.4005    5.8619   -0.0336 C   0  0  0  0  0
    1.3928    5.2128   -0.2985 O   0  0  0  0  0
    3.4358    5.4033    0.9937 C   0  0  0  0  0
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    4.7063    3.6585    1.9046 C   0  0  0  0  0
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    4.7887    5.6413    0.5558 O   0  0  0  0  0
    6.8605    4.8458    1.3927 N   0  0  0  0  0
    7.3284    6.1104    1.6282 C   0  0  0  0  0
    8.5489    6.1017    2.1256 N   0  0  0  0  0
    8.8910    4.7659    2.1951 C   0  0  0  0  0
    7.8537    3.9708    1.7388 C   0  0  0  0  0
    7.8166    2.6312    1.6826 N   0  0  0  0  0
    8.9747    2.1029    2.1243 C   0  0  0  0  0
   10.0595    2.7505    2.5983 N   0  0  0  0  0
   10.0510    4.1126    2.6566 C   0  0  0  0  0
   11.1050    4.8562    3.2067 N   0  0  0  0  0
   12.3607    4.4762    3.6951 C   0  0  0  0  0
   13.0115    5.3014    4.6223 C   0  0  0  0  0
   14.2371    4.9301    5.1924 C   0  0  0  0  0
   14.8498    3.7297    4.8371 C   0  0  0  0  0
   14.2074    2.8970    3.9217 C   0  0  0  0  0
   12.9721    3.2642    3.3707 C   0  0  0  0  0
   16.0436    3.4732    5.4615 O   0  0  0  0  0
   16.8143    2.4185    4.8987 C   0  0  0  0  0
   18.0477    2.0447    5.7196 C   0  0  0  0  0
   18.6889    1.0363    5.4350 O   0  0  0  0  0
   18.3577    2.9311    6.7337 N   0  0  0  0  0
   19.3548    2.7456    7.7134 C   0  0  0  0  0
   19.7887    3.8634    8.4343 C   0  0  0  0  0
   20.7889    3.7341    9.4053 C   0  0  0  0  0
   21.3347    2.4823    9.6802 C   0  0  0  0  0
   20.8878    1.3588    8.9941 C   0  0  0  0  0
   19.9041    1.4931    8.0101 C   0  0  0  0  0
   22.5618    2.3232   10.8741 Cl  0  0  0  0  0
    4.7638    4.1909    3.2365 O   0  0  0  0  0
    3.1333    3.0818    0.2001 O   0  0  0  0  0
    1.8067    9.3538   -2.9503 H   0  0  0  0  0
    3.2908    8.3809   -2.9035 H   0  0  0  0  0
    2.9802    9.5764   -1.6384 H   0  0  0  0  0
    1.2996    7.0497   -2.1305 H   0  0  0  0  0
    1.0065    8.2431   -0.8556 H   0  0  0  0  0
    3.5293    7.5644   -0.2603 H   0  0  0  0  0
    3.2872    6.0124    1.8944 H   0  0  0  0  0
    2.5125    3.7258    2.0602 H   0  0  0  0  0
    4.9746    2.5976    1.9326 H   0  0  0  0  0
    5.7097    3.8984   -0.0289 H   0  0  0  0  0
    6.7403    6.9974    1.4280 H   0  0  0  0  0
    9.0434    1.0185    2.1055 H   0  0  0  0  0
   10.8840    5.8452    3.2600 H   0  0  0  0  0
   12.5572    6.2399    4.9295 H   0  0  0  0  0
   14.7075    5.5868    5.9199 H   0  0  0  0  0
   14.6154    1.9414    3.6129 H   0  0  0  0  0
   12.5048    2.5840    2.6631 H   0  0  0  0  0
   17.1627    2.7110    3.9008 H   0  0  0  0  0
   16.2309    1.4929    4.8513 H   0  0  0  0  0
   17.8670    3.8188    6.7125 H   0  0  0  0  0
   19.3816    4.8499    8.2309 H   0  0  0  0  0
   21.1394    4.6135    9.9390 H   0  0  0  0  0
   21.2944    0.3755    9.2126 H   0  0  0  0  0
   19.5663    0.5916    7.5058 H   0  0  0  0  0
    5.5969    3.8777    3.6372 H   0  0  0  0  0
    2.2646    3.3272   -0.1868 H   0  0  0  0  0
  1  2  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  2  3  1  0  0  0
  2 44  1  0  0  0
  2 45  1  0  0  0
  3  4  1  0  0  0
  3 46  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 48  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 49  1  0  0  0
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  9 11  1  0  0  0
  9 50  1  0  0  0
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 35 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL437168

>  <PubChem CID>
44423813

>  <Formula>
C26H26ClN7O6

>  <Molecular Weight>
567.987000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-[6-[4-[2-(4-chloroanilino)-2-oxoethoxy]anilino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NC4=CC=C(C=C4)OCC(=O)NC5=CC=C(C=C5)Cl)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NC4=CC=C(C=C4)OCC(=O)NC5=CC=C(C=C5)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C26H26ClN7O6/c1-2-28-25(38)22-20(36)21(37)26(40-22)34-13-31-19-23(29-12-30-24(19)34)33-16-7-9-17(10-8-16)39-11-18(35)32-15-5-3-14(27)4-6-15/h3-10,12-13,20-22,26,36-37H,2,11H2,1H3,(H,28,38)(H,32,35)(H,29,30,33)/t20-,21+,22-,26+/m0/s1

>  <InChI Key>
AAISMSDTIOVVDP-IMIIHFCZSA-N

