
 CHEMBL608893

 54 57  0  0  0  0  0  0  0  0999 V2000
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    4.1289    1.0200    0.9311 C   0  0  0  0  0
    3.6060    2.0586    0.5325 O   0  0  0  0  0
    5.6098    0.9377    1.3091 C   0  0  0  0  0
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    7.4384    1.9527    2.3702 C   0  0  0  0  0
    6.8504    0.8529    3.2752 C   0  0  0  0  0
    5.8617    0.1391    2.4814 O   0  0  0  0  0
    7.7798   -0.0945    3.8580 N   0  0  0  0  0
    7.4800   -1.3749    4.2514 C   0  0  0  0  0
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    9.4870   -1.0060    4.8819 C   0  0  0  0  0
    9.0659    0.1579    4.2585 C   0  0  0  0  0
    9.7764    1.2870    4.0866 N   0  0  0  0  0
   11.0029    1.1741    4.6395 C   0  0  0  0  0
   11.5367    0.1162    5.2840 N   0  0  0  0  0
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    8.4477    1.4770    1.4717 O   0  0  0  0  0
    5.3770    3.1565    2.3684 O   0  0  0  0  0
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    0.6069   -2.5656   -1.4093 H   0  0  0  0  0
    0.0240   -1.0282   -0.8588 H   0  0  0  0  0
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    2.5711   -1.9289   -0.6135 H   0  0  0  0  0
    1.8345    0.3859   -0.1109 H   0  0  0  0  0
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    7.8381    2.7938    2.9462 H   0  0  0  0  0
    6.3063    1.3016    4.1161 H   0  0  0  0  0
    6.5130   -1.8271    4.0680 H   0  0  0  0  0
   11.6453    2.0469    4.5559 H   0  0  0  0  0
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    9.2686    1.4088    2.0021 H   0  0  0  0  0
    4.5767    3.3449    1.8307 H   0  0  0  0  0
  1  8  1  0  0  0
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  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
  6 38  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL608893

>  <PubChem CID>
46875336

>  <Formula>
C18H26N6O4

>  <Molecular Weight>
390.444000

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

>  <XlogP>
1.800

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CCCC(CCC1)NC(=O)C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)O

>  <Isomeric SMILES>
C1CCCC(CCC1)NC(=O)[C@@H]2[C@H]([C@H](C(O2)N3C=NC4=C3N=CN=C4N)O)O

>  <InChI Std. ID>
InChI=1S/C18H26N6O4/c19-15-11-16(21-8-20-15)24(9-22-11)18-13(26)12(25)14(28-18)17(27)23-10-6-4-2-1-3-5-7-10/h8-10,12-14,18,25-26H,1-7H2,(H,23,27)(H2,19,20,21)/t12-,13+,14-,18?/m0/s1

>  <InChI Key>
ZIHYGOOJSWDFKE-CDJKEZFESA-N

