
 CHEMBL3407773

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.0517    0.1167   -0.7686 C   0  0  0  0  0
    2.3570    0.1314   -0.1403 N   0  0  0  0  0
    3.0257    1.3570   -0.1064 C   0  0  0  0  0
    4.3830    1.2915   -0.1174 N   0  0  0  0  0
    5.0846    2.4426   -0.0847 C   0  0  0  0  0
    4.6279    3.7098   -0.0554 N   0  0  0  0  0
    3.2867    3.7264   -0.0459 C   0  0  0  0  0
    2.4290    2.6376   -0.0645 C   0  0  0  0  0
    1.1161    3.0675   -0.0607 N   0  0  0  0  0
    1.1821    4.3818   -0.0656 C   0  0  0  0  0
    2.4749    4.8292   -0.0363 N   0  0  0  0  0
    2.9519    6.1989   -0.0998 C   0  0  0  0  0
    2.1048    7.2232    0.6357 C   0  0  0  0  0
    2.6279    8.5202    1.1954 C   0  0  0  0  0
    2.0909    8.4911   -0.2169 C   0  0  0  0  0
    3.0820    8.2628   -1.3504 C   0  0  0  0  0
    3.0374    6.7360   -1.5510 C   0  0  0  0  0
    1.8902    6.4161   -2.3612 O   0  0  0  0  0
    2.7247    8.9706   -2.5278 O   0  0  0  0  0
    0.7211    8.9628   -0.5617 C   0  0  0  0  0
   -0.0778    8.1595   -1.0252 O   0  0  0  0  0
    0.4967   10.2944   -0.3447 N   0  0  0  0  0
   -0.7307   10.9100   -0.7759 C   0  0  0  0  0
    6.5022    2.3131   -0.0712 C   0  0  0  0  0
    7.7014    2.2578   -0.0440 C   0  0  0  0  0
    9.1225    2.2484    0.0043 C   0  0  0  0  0
    9.7282    3.4466   -0.0337 N   0  0  0  0  0
   11.0712    3.4147    0.0332 C   0  0  0  0  0
   11.7999    2.2514    0.1361 C   0  0  0  0  0
   11.0659    1.0868    0.1670 C   0  0  0  0  0
    9.7221    1.0523    0.1036 N   0  0  0  0  0
    0.7225   -0.9209   -0.8852 H   0  0  0  0  0
    1.0737    0.5702   -1.7657 H   0  0  0  0  0
    0.3034    0.6203   -0.1489 H   0  0  0  0  0
    3.0109   -0.5718   -0.4713 H   0  0  0  0  0
    0.3258    5.0439   -0.1053 H   0  0  0  0  0
    3.9502    6.2187    0.3573 H   0  0  0  0  0
    1.1803    6.8512    1.0580 H   0  0  0  0  0
    2.0347    9.0162    1.9581 H   0  0  0  0  0
    3.6959    8.6260    1.3533 H   0  0  0  0  0
    4.0843    8.5862   -1.0470 H   0  0  0  0  0
    3.9173    6.3642   -2.0847 H   0  0  0  0  0
    1.0781    6.7676   -1.9352 H   0  0  0  0  0
    2.2509    8.3322   -3.1006 H   0  0  0  0  0
    1.3020   10.8838   -0.1770 H   0  0  0  0  0
   -1.5832   10.3041   -0.4566 H   0  0  0  0  0
   -0.7264   10.9822   -1.8670 H   0  0  0  0  0
   -0.7951   11.9079   -0.3367 H   0  0  0  0  0
   11.5603    4.3839    0.0017 H   0  0  0  0  0
   12.8796    2.2527    0.1900 H   0  0  0  0  0
   11.5520    0.1187    0.2475 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
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 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 31  1  0  0  0
 27 28  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
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 30 31  2  0  0  0
 30 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3407773

>  <PubChem CID>
118730341

>  <Formula>
C20H20N8O3

>  <Molecular Weight>
420.433000

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

>  <XlogP>
-0.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5=NC=CC=N5

>  <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=CC=N5

>  <InChI Std. ID>
InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)5-4-11-23-6-3-7-24-11)28(9-25-13)14-10-8-20(10,19(31)22-2)16(30)15(14)29/h3,6-7,9-10,14-16,29-30H,8H2,1-2H3,(H,22,31)(H,21,26,27)/t10-,14-,15+,16+,20+/m1/s1

>  <InChI Key>
KEKPVOLMTRHFJD-AQPYCOETSA-N

