
 CHEMBL609487

 63 65  0  0  0  0  0  0  0  0999 V2000
    5.7100    7.1467   -4.2614 C   0  0  0  0  0
    5.3354    7.2719   -2.8098 C   0  0  0  0  0
    4.6680    6.4235   -2.2292 O   0  0  0  0  0
    5.7977    8.4266   -2.2190 N   0  0  0  0  0
    5.4644    8.7510   -0.8474 C   0  0  0  0  0
    6.4714    9.7139   -0.2240 C   0  0  0  0  0
    7.9218    9.2216   -0.2423 C   0  0  0  0  0
    8.1457    7.9170    0.5272 C   0  0  0  0  0
    9.6267    7.5346    0.5017 C   0  0  0  0  0
    9.9114    6.2656    1.3086 C   0  0  0  0  0
   11.3785    5.8278    1.2256 C   0  0  0  0  0
   12.3392    6.8399    1.8471 C   0  0  0  0  0
   13.7205    6.4533    1.6740 N   0  0  0  0  0
   14.3824    5.6096    2.5392 C   0  0  0  0  0
   13.8860    5.1297    3.5539 O   0  0  0  0  0
   15.8390    5.3854    2.1385 C   0  0  0  0  0
   16.4637    4.1513    2.7894 C   0  0  0  0  0
   17.6159    3.8878    1.8368 C   0  0  0  0  0
   16.9325    4.1725    0.4871 C   0  0  0  0  0
   15.9787    5.2408    0.7108 O   0  0  0  0  0
   17.8301    4.5427   -0.5863 N   0  0  0  0  0
   17.8350    5.7053   -1.3100 C   0  0  0  0  0
   18.7811    5.7135   -2.2269 N   0  0  0  0  0
   19.4216    4.5007   -2.0818 C   0  0  0  0  0
   18.8376    3.7550   -1.0714 C   0  0  0  0  0
   19.1946    2.5314   -0.6498 N   0  0  0  0  0
   20.2306    2.0606   -1.3759 C   0  0  0  0  0
   20.8912    2.6674   -2.3860 N   0  0  0  0  0
   20.5075    3.9124   -2.7504 C   0  0  0  0  0
   21.1979    4.5398   -3.7795 N   0  0  0  0  0
   18.6712    4.8110    2.1375 O   0  0  0  0  0
   15.5948    3.0147    2.7738 O   0  0  0  0  0
    4.9388    7.6170   -4.8762 H   0  0  0  0  0
    5.7931    6.0880   -4.5224 H   0  0  0  0  0
    6.6756    7.6218   -4.4575 H   0  0  0  0  0
    6.1259    9.1709   -2.8209 H   0  0  0  0  0
    5.3829    7.8317   -0.2584 H   0  0  0  0  0
    4.4715    9.2147   -0.8601 H   0  0  0  0  0
    6.1713    9.9231    0.8097 H   0  0  0  0  0
    6.4314   10.6697   -0.7618 H   0  0  0  0  0
    8.5512   10.0074    0.1947 H   0  0  0  0  0
    8.2593    9.0995   -1.2787 H   0  0  0  0  0
    7.5579    7.1054    0.0849 H   0  0  0  0  0
    7.8111    8.0389    1.5642 H   0  0  0  0  0
   10.2075    8.3714    0.9034 H   0  0  0  0  0
    9.9473    7.3860   -0.5368 H   0  0  0  0  0
    9.2837    5.4491    0.9306 H   0  0  0  0  0
    9.6329    6.4212    2.3578 H   0  0  0  0  0
   11.6492    5.6515    0.1769 H   0  0  0  0  0
   11.4880    4.8629    1.7364 H   0  0  0  0  0
   12.1297    6.9561    2.9158 H   0  0  0  0  0
   12.2475    7.8191    1.3704 H   0  0  0  0  0
   14.1686    6.6263    0.7790 H   0  0  0  0  0
   16.3989    6.2862    2.4206 H   0  0  0  0  0
   16.7787    4.3433    3.8200 H   0  0  0  0  0
   18.0065    2.8674    1.9010 H   0  0  0  0  0
   16.3567    3.3043    0.1434 H   0  0  0  0  0
   17.1319    6.5095   -1.1313 H   0  0  0  0  0
   20.5810    1.0654   -1.1150 H   0  0  0  0  0
   21.6672    3.8764   -4.3814 H   0  0  0  0  0
   20.6680    5.2826   -4.2220 H   0  0  0  0  0
   19.4606    4.5151    1.6445 H   0  0  0  0  0
   14.8375    3.2354    3.3586 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  1  0  0  0
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 12 52  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 16 54  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 55  1  0  0  0
 18 19  1  0  0  0
 18 31  1  0  0  0
 18 56  1  0  0  0
 19 20  1  0  0  0
 19 21  1  0  0  0
 19 57  1  0  0  0
 21 25  1  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 58  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
 31 62  1  0  0  0
 32 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL609487

>  <PubChem CID>
46875342

>  <Formula>
C20H31N7O5

>  <Molecular Weight>
449.512000

>  <IUPAC Name>
(2S,3S,4R)-N-(8-acetamidooctyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
0.800

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(=O)NCCCCCCCCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <Isomeric SMILES>
CC(=O)NCCCCCCCCNC(=O)[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <InChI Std. ID>
InChI=1S/C20H31N7O5/c1-12(28)22-8-6-4-2-3-5-7-9-23-19(31)16-14(29)15(30)20(32-16)27-11-26-13-17(21)24-10-25-18(13)27/h10-11,14-16,20,29-30H,2-9H2,1H3,(H,22,28)(H,23,31)(H2,21,24,25)/t14-,15+,16-,20?/m0/s1

>  <InChI Key>
KPBXYHTYRSJTOG-BITNSZHFSA-N

