
 CHEMBL3407774

 51 55  0  0  0  0  0  0  0  0999 V2000
    3.3428   -0.8259   -0.8943 C   0  0  0  0  0
    2.5587    0.2410   -0.3125 N   0  0  0  0  0
    3.2098    1.4735   -0.2019 C   0  0  0  0  0
    4.5589    1.5397   -0.0640 N   0  0  0  0  0
    5.1347    2.7537    0.0610 C   0  0  0  0  0
    4.5529    3.9704    0.0808 N   0  0  0  0  0
    3.2226    3.8551   -0.0707 C   0  0  0  0  0
    2.4939    2.6879   -0.2288 C   0  0  0  0  0
    1.1552    2.9697   -0.4051 N   0  0  0  0  0
    1.0778    4.2842   -0.3615 C   0  0  0  0  0
    2.2928    4.8624   -0.1088 N   0  0  0  0  0
    2.6052    6.2681    0.0602 C   0  0  0  0  0
    1.5436    7.1173    0.7413 C   0  0  0  0  0
    1.8693    8.3064    1.6038 C   0  0  0  0  0
    1.6171    8.5138    0.1249 C   0  0  0  0  0
    2.8011    8.4930   -0.8349 C   0  0  0  0  0
    2.8824    7.0129   -1.2651 C   0  0  0  0  0
    1.8922    6.7681   -2.2812 O   0  0  0  0  0
    2.6148    9.3630   -1.9405 O   0  0  0  0  0
    0.3226    9.0669   -0.3606 C   0  0  0  0  0
   -0.3954    8.3668   -1.0616 O   0  0  0  0  0
    0.0804   10.3602    0.0171 N   0  0  0  0  0
   -1.0547   11.0797   -0.4976 C   0  0  0  0  0
    6.5579    2.7369    0.1034 C   0  0  0  0  0
    7.7586    2.6679    0.0844 C   0  0  0  0  0
    9.1741    2.5355    0.0087 C   0  0  0  0  0
    9.8691    3.6935   -0.0654 N   0  0  0  0  0
   11.2111    3.5499   -0.1723 C   0  0  0  0  0
   11.8310    2.3098   -0.2029 C   0  0  0  0  0
   11.1380    1.1508   -0.1263 N   0  0  0  0  0
    9.7928    1.2929   -0.0210 C   0  0  0  0  0
    2.7210   -1.7222   -0.9845 H   0  0  0  0  0
    4.1990   -1.0857   -0.2621 H   0  0  0  0  0
    3.6982   -0.5627   -1.8965 H   0  0  0  0  0
    1.6271    0.3731   -0.7026 H   0  0  0  0  0
    0.1685    4.8546   -0.5056 H   0  0  0  0  0
    3.5027    6.3159    0.6923 H   0  0  0  0  0
    0.5739    6.6542    0.8674 H   0  0  0  0  0
    1.1088    8.6384    2.3051 H   0  0  0  0  0
    2.8777    8.4147    1.9870 H   0  0  0  0  0
    3.7132    8.7972   -0.3089 H   0  0  0  0  0
    3.8557    6.7621   -1.6971 H   0  0  0  0  0
    1.0100    7.0518   -1.9583 H   0  0  0  0  0
    2.2732    8.8127   -2.6750 H   0  0  0  0  0
    0.8517   10.8878    0.4053 H   0  0  0  0  0
   -1.9693   10.5210   -0.2825 H   0  0  0  0  0
   -0.9462   11.1962   -1.5791 H   0  0  0  0  0
   -1.0937   12.0607   -0.0186 H   0  0  0  0  0
   11.7831    4.4687   -0.2359 H   0  0  0  0  0
   12.9072    2.2154   -0.2927 H   0  0  0  0  0
    9.2247    0.3705    0.0322 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
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 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
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 16 19  1  0  0  0
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 17 18  1  0  0  0
 17 42  1  0  0  0
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 19 44  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
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 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 31  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3407774

>  <PubChem CID>
91799687

>  <Formula>
C20H20N8O3

>  <Molecular Weight>
420.433000

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

>  <XlogP>
-1.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

>  <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=NC=CN=C5

>  <InChI Std. ID>
InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)4-3-10-8-23-5-6-24-10)28(9-25-13)14-11-7-20(11,19(31)22-2)16(30)15(14)29/h5-6,8-9,11,14-16,29-30H,7H2,1-2H3,(H,22,31)(H,21,26,27)/t11-,14-,15+,16+,20+/m1/s1

>  <InChI Key>
HJBSZHIETZPEQW-NQWXTVAOSA-N

