
 CHEMBL206807

 62 65  0  0  0  0  0  0  0  0999 V2000
    1.3651   14.8358   -2.4697 C   0  0  0  0  0
    2.8244   14.8284   -2.8938 C   0  0  0  0  0
    3.5767   13.6341   -2.3130 C   0  0  0  0  0
    4.9036   13.6433   -2.8467 O   0  0  0  0  0
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    6.7786   12.3794   -3.4461 C   0  0  0  0  0
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    7.3132   10.2407   -2.4208 C   0  0  0  0  0
    6.1820   10.3815   -1.6156 C   0  0  0  0  0
    5.3532   11.5061   -1.7228 C   0  0  0  0  0
    8.1930    9.1391   -2.3517 N   0  0  0  0  0
    8.1451    8.0908   -1.4731 C   0  0  0  0  0
    7.2958    7.9107   -0.6064 O   0  0  0  0  0
    9.1506    7.1768   -1.5472 N   0  0  0  0  0
   10.2382    7.0729   -2.4098 C   0  0  0  0  0
   10.4455    7.9263   -3.4433 N   0  0  0  0  0
   11.5343    7.7141   -4.2207 C   0  0  0  0  0
   12.4828    6.7597   -4.1004 N   0  0  0  0  0
   12.2219    5.9490   -3.0624 C   0  0  0  0  0
   11.1536    6.0351   -2.1880 C   0  0  0  0  0
   11.2252    5.0497   -1.2254 N   0  0  0  0  0
   12.3180    4.3741   -1.5162 C   0  0  0  0  0
   12.9479    4.8718   -2.6261 N   0  0  0  0  0
   14.1884    4.4109   -3.2122 C   0  0  0  0  0
   15.4228    5.2114   -2.7698 C   0  0  0  0  0
   16.5120    4.1892   -3.0385 C   0  0  0  0  0
   15.8243    2.9150   -2.5323 C   0  0  0  0  0
   14.4242    3.0233   -2.8503 O   0  0  0  0  0
   16.4873    1.6306   -3.0390 C   0  0  0  0  0
   17.6549    1.5939   -3.4156 O   0  0  0  0  0
   15.6730    0.5212   -2.9275 N   0  0  0  0  0
   16.1242   -0.8316   -3.1777 C   0  0  0  0  0
   15.3996   -1.4586   -4.3530 C   0  0  0  0  0
   16.7712    4.1735   -4.4428 O   0  0  0  0  0
   15.4306    5.5095   -1.3645 O   0  0  0  0  0
    0.8438   15.6863   -2.9173 H   0  0  0  0  0
    1.2721   14.9114   -1.3825 H   0  0  0  0  0
    0.8586   13.9200   -2.7947 H   0  0  0  0  0
    3.3095   15.7591   -2.5789 H   0  0  0  0  0
    2.8905   14.8074   -3.9887 H   0  0  0  0  0
    3.0571   12.7116   -2.5961 H   0  0  0  0  0
    3.6155   13.7212   -1.2213 H   0  0  0  0  0
    7.0201   13.1620   -4.1617 H   0  0  0  0  0
    8.4776   11.1853   -3.9850 H   0  0  0  0  0
    5.9047    9.6308   -0.8840 H   0  0  0  0  0
    4.4956   11.5671   -1.0602 H   0  0  0  0  0
    8.9761    9.1151   -2.9971 H   0  0  0  0  0
    9.0855    6.4554   -0.8357 H   0  0  0  0  0
   11.6635    8.4022   -5.0527 H   0  0  0  0  0
   12.7010    3.5296   -0.9577 H   0  0  0  0  0
   14.0691    4.4290   -4.3021 H   0  0  0  0  0
   15.5396    6.1418   -3.3316 H   0  0  0  0  0
   17.4478    4.3934   -2.5064 H   0  0  0  0  0
   15.8860    2.8784   -1.4374 H   0  0  0  0  0
   14.7027    0.6786   -2.6779 H   0  0  0  0  0
   15.9205   -1.4057   -2.2686 H   0  0  0  0  0
   17.2065   -0.8462   -3.3502 H   0  0  0  0  0
   14.3203   -1.4836   -4.1810 H   0  0  0  0  0
   15.7444   -2.4875   -4.5080 H   0  0  0  0  0
   15.5806   -0.8937   -5.2746 H   0  0  0  0  0
   17.5291    3.5676   -4.5805 H   0  0  0  0  0
   14.8701    6.2958   -1.2247 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
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 12 14  1  0  0  0
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 27 54  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 32  1  0  0  0
 31 55  1  0  0  0
 32 33  1  0  0  0
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 33 60  1  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL206807

>  <PubChem CID>
10648594

>  <Formula>
C22H27N7O6

>  <Molecular Weight>
485.501000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[(4-propoxyphenyl)carbamoylamino]purin-9-yl]oxolane-2-carboxamide

>  <XlogP>
0.6

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCOC1=CC=C(C=C1)NC(=O)NC2=NC=NC3=C2N=CN3C4C(C(C(O4)C(=O)NCC)O)O

>  <Isomeric SMILES>
CCCOC1=CC=C(C=C1)NC(=O)NC2=NC=NC3=C2N=CN3[C@H]4[C@@H]([C@@H]([C@H](O4)C(=O)NCC)O)O

>  <InChI Std. ID>
InChI=1S/C22H27N7O6/c1-3-9-34-13-7-5-12(6-8-13)27-22(33)28-18-14-19(25-10-24-18)29(11-26-14)21-16(31)15(30)17(35-21)20(32)23-4-2/h5-8,10-11,15-17,21,30-31H,3-4,9H2,1-2H3,(H,23,32)(H2,24,25,27,28,33)/t15-,16+,17-,21+/m0/s1

>  <InChI Key>
ALQXBWHXWIDDKS-GRXQJBFDSA-N

