
 CHEMBL2235585

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.5276    1.8939    1.9188 C   0  0  0  0  0
    2.8954    1.7370    2.5733 C   0  0  0  0  0
    2.7531    1.1549    3.9765 C   0  0  0  0  0
    3.6574    0.7997    1.8079 O   0  0  0  0  0
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   10.0679   -1.4750   -1.8409 N   0  0  0  0  0
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   10.1109   -1.1555   -4.4906 C   0  0  0  0  0
    8.9355   -0.8541   -3.8249 C   0  0  0  0  0
    7.9736   -0.4046   -4.7075 N   0  0  0  0  0
    8.5524   -0.4580   -5.8891 C   0  0  0  0  0
    9.8454   -0.9021   -5.8101 N   0  0  0  0  0
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   10.2129   -0.5724   -8.1392 O   0  0  0  0  0
   10.4220   -1.0961  -10.5016 C   0  0  0  0  0
    9.1832   -0.4590  -10.8150 O   0  0  0  0  0
   12.8195   -1.7146   -8.9432 O   0  0  0  0  0
   10.4554   -3.4708   -6.8196 O   0  0  0  0  0
    1.6277    2.2861    0.9015 H   0  0  0  0  0
    0.8872    2.5709    2.4921 H   0  0  0  0  0
    1.0217    0.9253    1.8319 H   0  0  0  0  0
    3.3849    2.7117    2.6731 H   0  0  0  0  0
    2.2903    0.1624    3.9486 H   0  0  0  0  0
    2.1533    1.8065    4.6191 H   0  0  0  0  0
    3.7408    1.0283    4.4341 H   0  0  0  0  0
    4.0955    3.2933    0.7480 H   0  0  0  0  0
    6.1033    3.9275   -0.4995 H   0  0  0  0  0
    7.8713    2.2705   -0.9606 H   0  0  0  0  0
    5.7285   -1.0864    2.4236 H   0  0  0  0  0
    4.5350   -1.4799    1.1762 H   0  0  0  0  0
    6.5101   -3.0591    1.3390 H   0  0  0  0  0
    6.1570   -2.4386   -0.2684 H   0  0  0  0  0
    8.6054   -2.3631    0.2795 H   0  0  0  0  0
    8.2627   -1.3012    1.6411 H   0  0  0  0  0
    8.9292    0.1523   -0.1383 H   0  0  0  0  0
    7.1058   -0.2226   -2.2096 H   0  0  0  0  0
   12.0140   -2.1172   -2.0999 H   0  0  0  0  0
    8.0869   -0.1776   -6.8260 H   0  0  0  0  0
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   11.6633   -3.4066   -9.0692 H   0  0  0  0  0
    9.4659   -2.2837   -8.9800 H   0  0  0  0  0
   10.5895   -1.8910  -11.2343 H   0  0  0  0  0
   11.2060   -0.3408  -10.6077 H   0  0  0  0  0
    8.9865    0.1425  -10.0722 H   0  0  0  0  0
   12.6734   -0.7538   -8.8682 H   0  0  0  0  0
   10.9708   -4.2726   -6.6151 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  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 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 26 27  1  0  0  0
 26 33  1  0  0  0
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 27 32  1  0  0  0
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 30 31  1  0  0  0
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 31 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2235585

>  <PubChem CID>
76322518

>  <Formula>
C23H29N5O5

>  <Molecular Weight>
455.515000

>  <IUPAC Name>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(5-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]purin-9-yl]oxolane-3,4-diol

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)OC1=CC=CC2=C1CCCC2NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
CC(C)OC1=CC=CC2=C1CCCC2NC3=NC=NC4=C3N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

>  <InChI Std. ID>
InChI=1S/C23H29N5O5/c1-12(2)32-16-8-4-5-13-14(16)6-3-7-15(13)27-21-18-22(25-10-24-21)28(11-26-18)23-20(31)19(30)17(9-29)33-23/h4-5,8,10-12,15,17,19-20,23,29-31H,3,6-7,9H2,1-2H3,(H,24,25,27)/t15?,17-,19-,20-,23-/m1/s1

>  <InChI Key>
AMMWWJNVNONGRF-PNODFLSHSA-N

