
 CHEMBL612154

 62 64  0  0  0  0  0  0  0  0999 V2000
    2.7724   -2.2188   -1.6850 C   0  0  0  0  0
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    6.1327    5.6920    2.1912 C   0  0  0  0  0
    6.7706    6.7061    3.0029 N   0  0  0  0  0
    6.0849    7.4359    3.9486 C   0  0  0  0  0
    4.8946    7.2687    4.2076 O   0  0  0  0  0
    6.9172    8.5415    4.6033 C   0  0  0  0  0
    6.2546    9.0736    5.8764 C   0  0  0  0  0
    7.4346    9.7421    6.5487 C   0  0  0  0  0
    8.5486    8.7177    6.2529 C   0  0  0  0  0
    8.2543    8.1398    4.9500 O   0  0  0  0  0
    9.9128    9.2075    6.2630 N   0  0  0  0  0
   10.9591    8.6909    5.5398 C   0  0  0  0  0
   12.0977    9.3008    5.8034 N   0  0  0  0  0
   11.7776   10.2410    6.7596 C   0  0  0  0  0
   10.4254   10.1989    7.0589 C   0  0  0  0  0
    9.7625   10.9855    7.9258 N   0  0  0  0  0
   10.5999   11.8613    8.5213 C   0  0  0  0  0
   11.9259   12.0188    8.3219 N   0  0  0  0  0
   12.5453   11.2011    7.4409 C   0  0  0  0  0
   13.9097   11.3692    7.2409 N   0  0  0  0  0
    7.6425   11.0143    5.9221 O   0  0  0  0  0
    5.7807    8.0294    6.7339 O   0  0  0  0  0
    2.2889   -2.8115   -2.4681 H   0  0  0  0  0
    2.5089   -1.1682   -1.8441 H   0  0  0  0  0
    2.3574   -2.5385   -0.7245 H   0  0  0  0  0
    4.6169   -2.2902   -2.7650 H   0  0  0  0  0
    4.5199   -3.4530   -1.4464 H   0  0  0  0  0
    4.8311   -0.4227   -1.1935 H   0  0  0  0  0
    6.1252   -1.6002   -1.0036 H   0  0  0  0  0
    4.9410   -2.6012    0.9647 H   0  0  0  0  0
    3.6742   -1.3859    0.8289 H   0  0  0  0  0
    6.6319   -0.8139    1.3793 H   0  0  0  0  0
    5.3402   -0.8393    2.5771 H   0  0  0  0  0
    4.1800    1.0272    1.3404 H   0  0  0  0  0
    5.5347    1.0971    0.2131 H   0  0  0  0  0
    7.0890    1.6231    2.1080 H   0  0  0  0  0
    5.7152    1.6178    3.2207 H   0  0  0  0  0
    4.6210    3.4267    1.8767 H   0  0  0  0  0
    5.9789    3.4189    0.7533 H   0  0  0  0  0
    7.5152    4.0951    2.6419 H   0  0  0  0  0
    6.1261    4.1604    3.7245 H   0  0  0  0  0
    5.0505    5.8638    2.1774 H   0  0  0  0  0
    6.5043    5.8275    1.1701 H   0  0  0  0  0
    7.7750    6.8367    2.9408 H   0  0  0  0  0
    7.0143    9.3501    3.8669 H   0  0  0  0  0
    5.4269    9.7562    5.6580 H   0  0  0  0  0
    7.2855    9.8923    7.6232 H   0  0  0  0  0
    8.5115    7.8918    6.9743 H   0  0  0  0  0
   10.8338    7.8739    4.8404 H   0  0  0  0  0
   10.1509   12.5311    9.2485 H   0  0  0  0  0
   14.2195   12.2974    7.4965 H   0  0  0  0  0
   14.2336   10.9925    6.3571 H   0  0  0  0  0
    8.2835   11.4895    6.4906 H   0  0  0  0  0
    5.0413    7.5962    6.2535 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 46  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
  9 49  1  0  0  0
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 28 60  1  0  0  0
 29 61  1  0  0  0
 30 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL612154

>  <PubChem CID>
46875307

>  <Formula>
C20H32N6O4

>  <Molecular Weight>
420.514000

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

>  <XlogP>
3.400

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C20H32N6O4/c1-2-3-4-5-6-7-8-9-10-22-19(29)16-14(27)15(28)20(30-16)26-12-25-13-17(21)23-11-24-18(13)26/h11-12,14-16,20,27-28H,2-10H2,1H3,(H,22,29)(H2,21,23,24)/t14-,15+,16-,20?/m0/s1

>  <InChI Key>
IMWVGIWROMGXIY-BITNSZHFSA-N

