
 CHEMBL609768

 65 67  0  0  0  0  0  0  0  0999 V2000
    4.5112    3.5303   -6.3562 C   0  0  0  0  0
    5.8850    3.1755   -6.9048 C   0  0  0  0  0
    6.8619    2.6829   -5.8341 C   0  0  0  0  0
    7.2014    3.7554   -4.7993 C   0  0  0  0  0
    8.2253    3.2555   -3.7784 C   0  0  0  0  0
    8.5236    4.3446   -2.7492 C   0  0  0  0  0
    9.5262    3.8782   -1.6948 C   0  0  0  0  0
    9.8137    5.0025   -0.6990 C   0  0  0  0  0
   10.8280    4.5689    0.3577 C   0  0  0  0  0
   11.0927    5.6478    1.4090 C   0  0  0  0  0
   11.7125    6.9408    0.8733 C   0  0  0  0  0
   12.9510    6.7671    0.1463 N   0  0  0  0  0
   14.1114    6.3189    0.7346 C   0  0  0  0  0
   14.1849    5.9197    1.8929 O   0  0  0  0  0
   15.3447    6.4399   -0.1638 C   0  0  0  0  0
   16.4291    5.4305    0.2146 C   0  0  0  0  0
   17.3163    5.5167   -1.0109 C   0  0  0  0  0
   16.2518    5.5942   -2.1236 C   0  0  0  0  0
   15.0970    6.2852   -1.5706 O   0  0  0  0  0
   16.6918    6.2557   -3.3347 N   0  0  0  0  0
   16.1365    7.3505   -3.9410 C   0  0  0  0  0
   16.7843    7.6937   -5.0365 N   0  0  0  0  0
   17.8123    6.7809   -5.1374 C   0  0  0  0  0
   17.7667    5.8727   -4.0934 C   0  0  0  0  0
   18.6071    4.8512   -3.8642 N   0  0  0  0  0
   19.5445    4.7774   -4.8335 C   0  0  0  0  0
   19.7059    5.5814   -5.9065 N   0  0  0  0  0
   18.8481    6.6141   -6.0724 C   0  0  0  0  0
   19.0259    7.4479   -7.1689 N   0  0  0  0  0
   18.1115    6.7055   -0.9039 O   0  0  0  0  0
   15.9230    4.0951    0.3171 O   0  0  0  0  0
    3.8308    3.7780   -7.1772 H   0  0  0  0  0
    4.5546    4.3988   -5.6926 H   0  0  0  0  0
    4.0809    2.6909   -5.8002 H   0  0  0  0  0
    6.3061    4.0465   -7.4210 H   0  0  0  0  0
    5.7675    2.3868   -7.6575 H   0  0  0  0  0
    7.7841    2.3576   -6.3310 H   0  0  0  0  0
    6.4440    1.8018   -5.3329 H   0  0  0  0  0
    6.2942    4.0621   -4.2669 H   0  0  0  0  0
    7.5950    4.6436   -5.3080 H   0  0  0  0  0
    9.1507    2.9654   -4.2909 H   0  0  0  0  0
    7.8390    2.3629   -3.2724 H   0  0  0  0  0
    7.5917    4.6471   -2.2552 H   0  0  0  0  0
    8.9178    5.2314   -3.2615 H   0  0  0  0  0
   10.4581    3.5671   -2.1812 H   0  0  0  0  0
    9.1273    3.0048   -1.1652 H   0  0  0  0  0
    8.8808    5.3059   -0.2081 H   0  0  0  0  0
   10.1912    5.8737   -1.2451 H   0  0  0  0  0
   11.7678    4.2749   -0.1239 H   0  0  0  0  0
   10.4485    3.6765    0.8726 H   0  0  0  0  0
   11.7439    5.2207    2.1801 H   0  0  0  0  0
   10.1503    5.8990    1.9138 H   0  0  0  0  0
   11.9170    7.6128    1.7156 H   0  0  0  0  0
   11.0155    7.4601    0.2065 H   0  0  0  0  0
   12.9887    7.0021   -0.8409 H   0  0  0  0  0
   15.7215    7.4627   -0.0263 H   0  0  0  0  0
   16.9389    5.6918    1.1477 H   0  0  0  0  0
   17.9807    4.6545   -1.1271 H   0  0  0  0  0
   15.9071    4.5926   -2.4101 H   0  0  0  0  0
   15.2639    7.8595   -3.5460 H   0  0  0  0  0
   20.2637    3.9684   -4.7393 H   0  0  0  0  0
   19.5406    6.9936   -7.9120 H   0  0  0  0  0
   18.1886    7.9605   -7.4228 H   0  0  0  0  0
   18.7960    6.6580   -1.5984 H   0  0  0  0  0
   15.3746    4.0674    1.1299 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  6 44  1  0  0  0
  7  8  1  0  0  0
  7 45  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 47  1  0  0  0
  8 48  1  0  0  0
  9 10  1  0  0  0
  9 49  1  0  0  0
  9 50  1  0  0  0
 10 11  1  0  0  0
 10 51  1  0  0  0
 10 52  1  0  0  0
 11 12  1  0  0  0
 11 53  1  0  0  0
 11 54  1  0  0  0
 12 13  1  0  0  0
 12 55  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 16 57  1  0  0  0
 17 18  1  0  0  0
 17 30  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 59  1  0  0  0
 20 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 60  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 28 29  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL609768

>  <PubChem CID>
46875267

>  <Formula>
C21H34N6O4

>  <Molecular Weight>
434.541000

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

>  <XlogP>
4.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C21H34N6O4/c1-2-3-4-5-6-7-8-9-10-11-23-20(30)17-15(28)16(29)21(31-17)27-13-26-14-18(22)24-12-25-19(14)27/h12-13,15-17,21,28-29H,2-11H2,1H3,(H,23,30)(H2,22,24,25)/t15-,16+,17-,21?/m0/s1

>  <InChI Key>
BYVZQVBXRFZWMY-VDXVPGQCSA-N

