
 CHEMBL608000

 56 61  0  0  0  0  0  0  0  0999 V2000
   -3.3925   -4.0559    3.7871 C   0  0  0  0  0
   -2.1093   -3.2731    4.1056 C   0  0  0  0  0
   -2.2495   -1.8348    3.5822 C   0  0  0  0  0
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   -1.1154   -3.9819    1.8688 C   0  0  0  0  0
   -0.9169   -3.9498    3.4086 C   0  0  0  0  0
   -1.2766   -2.5243    1.3744 C   0  0  0  0  0
    0.0566   -4.6224    1.2601 N   0  0  0  0  0
    0.1992   -4.8884   -0.0885 C   0  0  0  0  0
   -0.6706   -4.7019   -0.9351 O   0  0  0  0  0
    1.5552   -5.5071   -0.4358 C   0  0  0  0  0
    1.7781   -5.6789   -1.9429 C   0  0  0  0  0
    3.2916   -5.7855   -1.9915 C   0  0  0  0  0
    3.6688   -4.7063   -0.9629 C   0  0  0  0  0
    2.6535   -4.7280    0.0750 O   0  0  0  0  0
    4.9728   -4.8876   -0.3649 N   0  0  0  0  0
    5.2591   -5.5264    0.8120 C   0  0  0  0  0
    6.5503   -5.5344    1.0679 N   0  0  0  0  0
    7.1231   -4.8627    0.0075 C   0  0  0  0  0
    6.1579   -4.4769   -0.9098 C   0  0  0  0  0
    6.3527   -3.8444   -2.0776 N   0  0  0  0  0
    7.6651   -3.5896   -2.2697 C   0  0  0  0  0
    8.7075   -3.9028   -1.4690 N   0  0  0  0  0
    8.4530   -4.5374   -0.3026 C   0  0  0  0  0
    9.5239   -4.8559    0.5238 N   0  0  0  0  0
    3.6616   -7.1104   -1.5832 O   0  0  0  0  0
    1.3874   -4.5346   -2.7074 O   0  0  0  0  0
   -3.3147   -5.0791    4.1745 H   0  0  0  0  0
   -4.2503   -3.5904    4.2881 H   0  0  0  0  0
   -1.9457   -3.2581    5.1889 H   0  0  0  0  0
   -3.0886   -1.3347    4.0814 H   0  0  0  0  0
   -1.3474   -1.2589    3.8223 H   0  0  0  0  0
   -2.5799   -0.8211    1.6953 H   0  0  0  0  0
   -4.6214   -2.1557    2.2085 H   0  0  0  0  0
   -3.9330   -2.6518    0.6643 H   0  0  0  0  0
   -4.5403   -4.6425    2.0458 H   0  0  0  0  0
   -2.6250   -4.8232    0.5085 H   0  0  0  0  0
   -2.3291   -5.7995    1.9360 H   0  0  0  0  0
   -0.7926   -4.9707    3.7944 H   0  0  0  0  0
    0.0080   -3.4135    3.6599 H   0  0  0  0  0
   -0.3607   -1.9539    1.5783 H   0  0  0  0  0
   -1.4195   -2.4965    0.2873 H   0  0  0  0  0
    0.9286   -4.5819    1.7802 H   0  0  0  0  0
    1.6060   -6.4846    0.0611 H   0  0  0  0  0
    1.2595   -6.5600   -2.3340 H   0  0  0  0  0
    3.7171   -5.5867   -2.9802 H   0  0  0  0  0
    3.6370   -3.7046   -1.4089 H   0  0  0  0  0
    4.4914   -5.9680    1.4357 H   0  0  0  0  0
    7.9195   -3.0670   -3.1876 H   0  0  0  0  0
   10.4002   -4.8960    0.0213 H   0  0  0  0  0
    9.3195   -5.6005    1.1812 H   0  0  0  0  0
    4.6107   -7.2240   -1.7795 H   0  0  0  0  0
    0.4240   -4.4124   -2.5540 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  9  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 10  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
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 11  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 44  1  0  0  0
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 11 12  1  0  0  0
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 12 14  1  0  0  0
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 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL608000

>  <PubChem CID>
46875317

>  <Formula>
C20H26N6O4

>  <Molecular Weight>
414.466000

>  <IUPAC Name>
(2S,3S,4R)-N-(1-adamantyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
1.600

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1C2CC3CC1CC(C2)(C3)NC(=O)C4C(C(C(O4)N5C=NC6=C5N=CN=C6N)O)O

>  <Isomeric SMILES>
C1C2CC3CC1CC(C2)(C3)NC(=O)[C@@H]4[C@H]([C@H](C(O4)N5C=NC6=C5N=CN=C6N)O)O

>  <InChI Std. ID>
InChI=1S/C20H26N6O4/c21-16-12-17(23-7-22-16)26(8-24-12)19-14(28)13(27)15(30-19)18(29)25-20-4-9-1-10(5-20)3-11(2-9)6-20/h7-11,13-15,19,27-28H,1-6H2,(H,25,29)(H2,21,22,23)/t9?,10?,11?,13-,14+,15-,19?,20?/m0/s1

>  <InChI Key>
CPOJGSHCVPOTHR-XMPBIXIQSA-N

