
 CHEMBL186443

 51 55  0  0  0  0  0  0  0  0999 V2000
    3.0088   -0.9000   -1.1646 C   0  0  0  0  0
    2.3239    0.2038   -0.5295 N   0  0  0  0  0
    3.0778    1.3672   -0.3617 C   0  0  0  0  0
    4.4225    1.3037   -0.1930 N   0  0  0  0  0
    5.1409    2.4462   -0.0089 C   0  0  0  0  0
    4.6453    3.7102    0.0210 N   0  0  0  0  0
    3.3140    3.7240   -0.1389 C   0  0  0  0  0
    2.4795    2.6394   -0.3423 C   0  0  0  0  0
    1.1730    3.0488   -0.5021 N   0  0  0  0  0
    1.2137    4.3589   -0.3686 C   0  0  0  0  0
    2.4852    4.8137   -0.1382 N   0  0  0  0  0
    2.8951    6.1756    0.1328 C   0  0  0  0  0
    3.9783    6.7460   -0.8039 C   0  0  0  0  0
    3.6506    8.2282   -0.7277 C   0  0  0  0  0
    2.1186    8.1787   -0.7801 C   0  0  0  0  0
    1.7391    7.0580    0.0530 O   0  0  0  0  0
    1.4000    9.4356   -0.2998 C   0  0  0  0  0
    1.7717    9.7457    1.0438 O   0  0  0  0  0
    4.1662    8.7379    0.5043 O   0  0  0  0  0
    3.8360    6.3115   -2.1632 O   0  0  0  0  0
    6.5607    2.2758    0.1570 N   0  0  0  0  0
    7.2326    1.0670    0.1746 C   0  0  0  0  0
    8.5719    1.3370    0.3457 C   0  0  0  0  0
    8.6228    2.7463    0.4154 C   0  0  0  0  0
    7.4234    3.3225    0.3030 N   0  0  0  0  0
    9.6182    0.3344    0.4049 C   0  0  0  0  0
   10.9184    0.6214   -0.0049 C   0  0  0  0  0
   11.9444   -0.2653    0.0174 N   0  0  0  0  0
   11.6642   -1.5044    0.4727 C   0  0  0  0  0
   10.4095   -1.8954    0.9075 C   0  0  0  0  0
    9.3754   -0.9613    0.8724 C   0  0  0  0  0
    2.3115   -1.7343   -1.2885 H   0  0  0  0  0
    3.8431   -1.2603   -0.5530 H   0  0  0  0  0
    3.3806   -0.6231   -2.1568 H   0  0  0  0  0
    1.4047    0.4330   -0.9048 H   0  0  0  0  0
    0.3568    5.0197   -0.4203 H   0  0  0  0  0
    3.2291    6.2068    1.1772 H   0  0  0  0  0
    4.9903    6.5094   -0.4593 H   0  0  0  0  0
    4.0622    8.8157   -1.5539 H   0  0  0  0  0
    1.7810    7.9459   -1.7979 H   0  0  0  0  0
    0.3144    9.2962   -0.3181 H   0  0  0  0  0
    1.6558   10.2933   -0.9286 H   0  0  0  0  0
    1.4438    9.0012    1.5870 H   0  0  0  0  0
    3.5817    9.4698    0.7982 H   0  0  0  0  0
    4.2950    5.4514   -2.2261 H   0  0  0  0  0
    6.6858    0.1418    0.0540 H   0  0  0  0  0
    9.4887    3.3832    0.5500 H   0  0  0  0  0
   11.1909    1.6000   -0.3910 H   0  0  0  0  0
   12.5010   -2.1970    0.4801 H   0  0  0  0  0
   10.2388   -2.9037    1.2688 H   0  0  0  0  0
    8.3899   -1.2558    1.2233 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
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 47  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 29 30  1  0  0  0
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 31 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL186443

>  <PubChem CID>
44396478

>  <Formula>
C19H20N8O4

>  <Molecular Weight>
424.421000

>  <IUPAC Name>
(2R,3S,4R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-3-ylpyrazol-1-yl)purin-9-yl]oxolane-3,4-diol

>  <XlogP>
-0.4

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N4C=C(C=N4)C5=CN=CC=C5

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2C3[C@@H]([C@@H]([C@H](O3)CO)O)O)N4C=C(C=N4)C5=CN=CC=C5

>  <InChI Std. ID>
InChI=1S/C19H20N8O4/c1-20-16-13-17(26(9-22-13)18-15(30)14(29)12(8-28)31-18)25-19(24-16)27-7-11(6-23-27)10-3-2-4-21-5-10/h2-7,9,12,14-15,18,28-30H,8H2,1H3,(H,20,24,25)/t12-,14-,15-,18?/m1/s1

>  <InChI Key>
AERVIDMZGBOLAP-PZGKNFOESA-N

