
 CHEMBL608296

 56 58  0  0  0  0  0  0  0  0999 V2000
    8.1590    2.6717   -7.6691 C   0  0  0  0  0
    8.1489    3.3863   -6.3284 C   0  0  0  0  0
    9.2399    2.8532   -5.4000 C   0  0  0  0  0
    9.1987    3.5636   -4.0474 C   0  0  0  0  0
   10.2576    3.0134   -3.0906 C   0  0  0  0  0
   10.3180    3.7764   -1.7644 C   0  0  0  0  0
    9.0192    3.6867   -0.9587 C   0  0  0  0  0
    9.1288    4.3322    0.4188 C   0  0  0  0  0
    9.3214    5.7665    0.3508 N   0  0  0  0  0
   10.5487    6.3569    0.5651 C   0  0  0  0  0
   11.5864    5.7221    0.7443 O   0  0  0  0  0
   10.4956    7.8848    0.6375 C   0  0  0  0  0
   11.8055    8.4817    1.1626 C   0  0  0  0  0
   11.5730    9.9391    0.8230 C   0  0  0  0  0
   10.9945    9.7860   -0.6006 C   0  0  0  0  0
   10.2035    8.5581   -0.5971 O   0  0  0  0  0
   10.1910   10.8628   -1.1421 N   0  0  0  0  0
    9.3949   10.7538   -2.2574 C   0  0  0  0  0
    8.8115   11.8923   -2.5673 N   0  0  0  0  0
    9.2604   12.7856   -1.6188 C   0  0  0  0  0
   10.1463   12.1725   -0.7442 C   0  0  0  0  0
   10.7930   12.7524    0.2844 N   0  0  0  0  0
   10.4820   14.0637    0.3760 C   0  0  0  0  0
    9.6399   14.7808   -0.3952 N   0  0  0  0  0
    8.9979   14.1486   -1.4030 C   0  0  0  0  0
    8.1212   14.8893   -2.1859 N   0  0  0  0  0
   10.6430   10.4569    1.7843 O   0  0  0  0  0
   12.9623    8.0293    0.4510 O   0  0  0  0  0
    7.3718    3.0708   -8.3161 H   0  0  0  0  0
    7.9830    1.5988   -7.5420 H   0  0  0  0  0
    9.1189    2.8058   -8.1777 H   0  0  0  0  0
    7.1659    3.2567   -5.8605 H   0  0  0  0  0
    8.2910    4.4611   -6.4905 H   0  0  0  0  0
   10.2234    2.9975   -5.8634 H   0  0  0  0  0
    9.1050    1.7747   -5.2534 H   0  0  0  0  0
    8.2008    3.4358   -3.6136 H   0  0  0  0  0
    9.3559    4.6394   -4.1916 H   0  0  0  0  0
   11.2438    3.0740   -3.5673 H   0  0  0  0  0
   10.0652    1.9515   -2.8950 H   0  0  0  0  0
   10.5625    4.8254   -1.9678 H   0  0  0  0  0
   11.1427    3.3671   -1.1678 H   0  0  0  0  0
    8.7488    2.6317   -0.8278 H   0  0  0  0  0
    8.2007    4.1658   -1.5068 H   0  0  0  0  0
    9.9367    3.8713    0.9975 H   0  0  0  0  0
    8.1952    4.1715    0.9688 H   0  0  0  0  0
    8.5345    6.3547    0.0994 H   0  0  0  0  0
    9.6777    8.1352    1.3268 H   0  0  0  0  0
   11.9439    8.2892    2.2312 H   0  0  0  0  0
   12.4853   10.5438    0.8396 H   0  0  0  0  0
   11.8098    9.6289   -1.3199 H   0  0  0  0  0
    9.2804    9.8209   -2.7957 H   0  0  0  0  0
   10.9681   14.6139    1.1774 H   0  0  0  0  0
    8.3159   15.8804   -2.1441 H   0  0  0  0  0
    7.9512   14.4787   -3.0972 H   0  0  0  0  0
   10.5743   11.4177    1.6001 H   0  0  0  0  0
   12.9788    7.0503    0.5445 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  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 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 28  1  0  0  0
 13 48  1  0  0  0
 14 15  1  0  0  0
 14 27  1  0  0  0
 14 49  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 50  1  0  0  0
 17 21  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
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 19 20  1  0  0  0
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 20 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL608296

>  <PubChem CID>
46875326

>  <Formula>
C18H28N6O4

>  <Molecular Weight>
392.460000

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

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C18H28N6O4/c1-2-3-4-5-6-7-8-20-17(27)14-12(25)13(26)18(28-14)24-10-23-11-15(19)21-9-22-16(11)24/h9-10,12-14,18,25-26H,2-8H2,1H3,(H,20,27)(H2,19,21,22)/t12-,13+,14-,18?/m0/s1

>  <InChI Key>
MCDJAMMIINNDNH-CDJKEZFESA-N

