
 CHEMBL2089335

 46 50  0  0  0  0  0  0  0  0999 V2000
    1.1855   -0.0529    0.0367 C   0  0  0  0  0
    2.5233    0.1307   -0.4845 N   0  0  0  0  0
    3.1110    1.3836   -0.3091 C   0  0  0  0  0
    4.4662    1.3890   -0.2202 N   0  0  0  0  0
    5.0997    2.5689   -0.0710 C   0  0  0  0  0
    4.5719    3.8069    0.0194 N   0  0  0  0  0
    3.2323    3.7544   -0.0744 C   0  0  0  0  0
    2.4411    2.6262   -0.2330 C   0  0  0  0  0
    1.1072    2.9859   -0.2766 N   0  0  0  0  0
    1.0968    4.2958   -0.1582 C   0  0  0  0  0
    2.3605    4.8086   -0.0276 N   0  0  0  0  0
    2.6795    6.2145    0.1176 C   0  0  0  0  0
    3.6773    6.7477   -0.8983 C   0  0  0  0  0
    3.5959    8.1585   -1.4230 C   0  0  0  0  0
    4.4574    7.8469   -0.2292 C   0  0  0  0  0
    3.9407    8.0010    1.1775 C   0  0  0  0  0
    3.2761    6.6357    1.4892 C   0  0  0  0  0
    4.2909    5.7628    2.0142 O   0  0  0  0  0
    5.0087    8.2754    2.0693 O   0  0  0  0  0
    6.5225    2.5114   -0.0297 C   0  0  0  0  0
    7.7241    2.4843   -0.0220 C   0  0  0  0  0
    9.1533    2.4682   -0.0450 C   0  0  0  0  0
    9.8648    3.6704   -0.0566 C   0  0  0  0  0
   11.2603    3.6564   -0.1006 C   0  0  0  0  0
   11.9448    2.4415   -0.1322 C   0  0  0  0  0
   11.2360    1.2401   -0.1172 C   0  0  0  0  0
    9.8404    1.2525   -0.0734 C   0  0  0  0  0
    0.9209   -1.1135   -0.0255 H   0  0  0  0  0
    0.4461    0.4957   -0.5547 H   0  0  0  0  0
    1.1149    0.2449    1.0884 H   0  0  0  0  0
    3.2011   -0.5762   -0.2153 H   0  0  0  0  0
    0.2080    4.9148   -0.1630 H   0  0  0  0  0
    1.7394    6.7649   -0.0277 H   0  0  0  0  0
    4.2241    6.0090   -1.4684 H   0  0  0  0  0
    4.0982    8.3806   -2.3593 H   0  0  0  0  0
    2.6862    8.7293   -1.2756 H   0  0  0  0  0
    5.5344    7.8547   -0.3245 H   0  0  0  0  0
    3.2112    8.8166    1.2273 H   0  0  0  0  0
    2.5089    6.7274    2.2638 H   0  0  0  0  0
    4.7136    5.2856    1.2684 H   0  0  0  0  0
    5.2589    7.4081    2.4508 H   0  0  0  0  0
    9.3393    4.6220   -0.0356 H   0  0  0  0  0
   11.8124    4.5925   -0.1129 H   0  0  0  0  0
   13.0312    2.4310   -0.1698 H   0  0  0  0  0
   11.7697    0.2935   -0.1426 H   0  0  0  0  0
    9.2953    0.3116   -0.0663 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  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 20  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 32  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 40  1  0  0  0
 19 41  1  0  0  0
 20 21  3  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 42  1  0  0  0
 24 25  2  0  0  0
 24 43  1  0  0  0
 25 26  1  0  0  0
 25 44  1  0  0  0
 26 27  2  0  0  0
 26 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2089335

>  <PubChem CID>
70689193

>  <Formula>
C20H19N5O2

>  <Molecular Weight>
361.405000

>  <IUPAC Name>
(1R,2R,3S,4R,5S)-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]bicyclo[3.1.0]hexane-2,3-diol

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4C(C3O)O)C#CC5=CC=CC=C5

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

>  <InChI Std. ID>
InChI=1S/C20H19N5O2/c1-21-19-15-20(24-14(23-19)8-7-11-5-3-2-4-6-11)25(10-22-15)16-12-9-13(12)17(26)18(16)27/h2-6,10,12-13,16-18,26-27H,9H2,1H3,(H,21,23,24)/t12-,13+,16+,17+,18-/m0/s1

>  <InChI Key>
OYNJUFHNXILXDR-NFIDOXACSA-N

