
 CHEMBL3407777

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.1895    0.0004    0.1019 C   0  0  0  0  0
    2.5438    0.1762   -0.3766 N   0  0  0  0  0
    3.1131    1.4419   -0.2397 C   0  0  0  0  0
    4.4661    1.4669   -0.1230 N   0  0  0  0  0
    5.0841    2.6599   -0.0123 C   0  0  0  0  0
    4.5403    3.8918    0.0311 N   0  0  0  0  0
    3.2039    3.8196   -0.0830 C   0  0  0  0  0
    2.4288    2.6788   -0.2278 C   0  0  0  0  0
    1.0944    3.0231   -0.3287 N   0  0  0  0  0
    1.0703    4.3388   -0.2828 C   0  0  0  0  0
    2.3165    4.8647   -0.0852 N   0  0  0  0  0
    2.6979    6.2553    0.0633 C   0  0  0  0  0
    1.7106    7.1525    0.7909 C   0  0  0  0  0
    2.1342    8.3222    1.6373 C   0  0  0  0  0
    1.8235    8.5447    0.1713 C   0  0  0  0  0
    2.9591    8.4676   -0.8433 C   0  0  0  0  0
    2.9487    6.9857   -1.2751 C   0  0  0  0  0
    1.9030    6.7887   -2.2440 O   0  0  0  0  0
    2.7658    9.3467   -1.9399 O   0  0  0  0  0
    0.5350    9.1572   -0.2547 C   0  0  0  0  0
   -0.2204    8.5089   -0.9661 O   0  0  0  0  0
    0.3367   10.4348    0.1946 N   0  0  0  0  0
   -0.7921   11.2103   -0.2477 C   0  0  0  0  0
    6.5074    2.6124    0.0317 C   0  0  0  0  0
    7.7077    2.5665    0.0356 C   0  0  0  0  0
    9.1277    2.5058    0.0098 C   0  0  0  0  0
    9.9867    3.5752   -0.0108 C   0  0  0  0  0
   11.2434    3.0409   -0.0499 N   0  0  0  0  0
   11.2546    1.6947   -0.0485 N   0  0  0  0  0
    9.9576    1.3703   -0.0165 C   0  0  0  0  0
   12.4929    3.7607   -0.0990 C   0  0  0  0  0
    0.9388   -1.0652    0.0805 H   0  0  0  0  0
    0.4676    0.5116   -0.5422 H   0  0  0  0  0
    1.0756    0.3463    1.1350 H   0  0  0  0  0
    3.2185   -0.5140   -0.0619 H   0  0  0  0  0
    0.1788    4.9448   -0.3867 H   0  0  0  0  0
    3.6249    6.2641    0.6532 H   0  0  0  0  0
    0.7256    6.7374    0.9580 H   0  0  0  0  0
    1.4249    8.6887    2.3740 H   0  0  0  0  0
    3.1639    8.3811    1.9720 H   0  0  0  0  0
    3.9087    8.7257   -0.3605 H   0  0  0  0  0
    3.8881    6.6880   -1.7504 H   0  0  0  0  0
    1.0517    7.1220   -1.8867 H   0  0  0  0  0
    2.3514    8.8182   -2.6529 H   0  0  0  0  0
    1.1284   10.9206    0.5958 H   0  0  0  0  0
   -1.7073   10.6185   -0.1616 H   0  0  0  0  0
   -0.6394   11.4945   -1.2922 H   0  0  0  0  0
   -0.8649   12.1054    0.3743 H   0  0  0  0  0
    9.8166    4.6442   -0.0076 H   0  0  0  0  0
    9.6763    0.3253   -0.0162 H   0  0  0  0  0
   12.2937    4.8356   -0.1075 H   0  0  0  0  0
   13.0211    3.4729   -1.0113 H   0  0  0  0  0
   13.0775    3.4961    0.7850 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 24  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 17  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  3  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3407777

>  <PubChem CID>
118730344

>  <Formula>
C20H22N8O3

>  <Molecular Weight>
422.449000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]bicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5=CN(N=C5)C

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2[C@@H]3[C@H]4C[C@]4([C@H]([C@H]3O)O)C(=O)NC)C#CC5=CN(N=C5)C

>  <InChI Std. ID>
InChI=1S/C20H22N8O3/c1-21-17-13-18(26-12(25-17)5-4-10-7-24-27(3)8-10)28(9-23-13)14-11-6-20(11,19(31)22-2)16(30)15(14)29/h7-9,11,14-16,29-30H,6H2,1-3H3,(H,22,31)(H,21,25,26)/t11-,14-,15+,16+,20+/m1/s1

>  <InChI Key>
JKXSQHYANQAEJR-NQWXTVAOSA-N

