
 CHEMBL2089339

 49 53  0  0  0  0  0  0  0  0999 V2000
    0.9987    0.1550    0.5003 C   0  0  0  0  0
    2.5142    0.2211    0.5961 C   0  0  0  0  0
    2.9820    1.4706    0.0230 N   0  0  0  0  0
    4.3695    1.6468    0.0171 C   0  0  0  0  0
    5.2071    0.5777   -0.0510 N   0  0  0  0  0
    6.5323    0.8068   -0.0925 C   0  0  0  0  0
    7.1852    1.9825   -0.0681 N   0  0  0  0  0
    6.3294    3.0086    0.0165 C   0  0  0  0  0
    4.9482    2.9344    0.0670 C   0  0  0  0  0
    4.3998    4.1965    0.1714 N   0  0  0  0  0
    5.4325    5.0141    0.1715 C   0  0  0  0  0
    6.6263    4.3416    0.0745 N   0  0  0  0  0
    7.9301    4.9785    0.0246 C   0  0  0  0  0
    8.5059    5.2518    1.4047 C   0  0  0  0  0
    8.5588    4.2433    2.5270 C   0  0  0  0  0
    9.7245    4.3871    1.5881 C   0  0  0  0  0
    9.8680    3.4984    0.3856 C   0  0  0  0  0
    9.0577    4.2189   -0.7201 C   0  0  0  0  0
    9.9075    5.1819   -1.3833 O   0  0  0  0  0
   11.2369    3.4066   -0.0001 O   0  0  0  0  0
    7.3803   -0.3353   -0.1391 C   0  0  0  0  0
    8.1500   -1.2578   -0.1676 C   0  0  0  0  0
    9.0973   -2.3280   -0.1959 C   0  0  0  0  0
   10.4563   -2.0502   -0.3641 C   0  0  0  0  0
   11.3845   -3.0921   -0.3897 C   0  0  0  0  0
   10.9552   -4.4114   -0.2467 C   0  0  0  0  0
    9.5991   -4.6906   -0.0776 C   0  0  0  0  0
    8.6688   -3.6495   -0.0527 C   0  0  0  0  0
    0.6309   -0.7828    0.9279 H   0  0  0  0  0
    0.6696    0.2081   -0.5430 H   0  0  0  0  0
    0.5327    0.9849    1.0418 H   0  0  0  0  0
    2.9322   -0.6375    0.0573 H   0  0  0  0  0
    2.8142    0.1477    1.6481 H   0  0  0  0  0
    2.5231    2.3175    0.3548 H   0  0  0  0  0
    5.3773    6.0941    0.2374 H   0  0  0  0  0
    7.7693    5.9419   -0.4782 H   0  0  0  0  0
    8.5927    6.3058    1.6358 H   0  0  0  0  0
    8.6792    4.6193    3.5381 H   0  0  0  0  0
    7.9550    3.3448    2.4753 H   0  0  0  0  0
   10.6425    4.8409    1.9335 H   0  0  0  0  0
    9.4954    2.4969    0.6147 H   0  0  0  0  0
    8.7126    3.5364   -1.5010 H   0  0  0  0  0
   10.8236    4.9315   -1.1377 H   0  0  0  0  0
   11.3082    2.6126   -0.5611 H   0  0  0  0  0
   10.7983   -1.0244   -0.4758 H   0  0  0  0  0
   12.4411   -2.8751   -0.5213 H   0  0  0  0  0
   11.6785   -5.2228   -0.2670 H   0  0  0  0  0
    9.2654   -5.7187    0.0347 H   0  0  0  0  0
    7.6133   -3.8758    0.0804 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 21  1  0  0  0
  7  8  1  0  0  0
  8 12  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
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 14 16  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
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 18 19  1  0  0  0
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 19 43  1  0  0  0
 20 44  1  0  0  0
 21 22  3  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 25 26  2  0  0  0
 25 46  1  0  0  0
 26 27  1  0  0  0
 26 47  1  0  0  0
 27 28  2  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2089339

>  <PubChem CID>
70695495

>  <Formula>
C21H21N5O2

>  <Molecular Weight>
375.432000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCNC1=NC(=NC2=C1N=CN2C3C4CC4C(C3O)O)C#CC5=CC=CC=C5

>  <Isomeric SMILES>
CCNC1=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/C21H21N5O2/c1-2-22-20-16-21(25-15(24-20)9-8-12-6-4-3-5-7-12)26(11-23-16)17-13-10-14(13)18(27)19(17)28/h3-7,11,13-14,17-19,27-28H,2,10H2,1H3,(H,22,24,25)/t13-,14+,17+,18+,19-/m0/s1

>  <InChI Key>
ZLBANYBSLCWBMC-MFVLPEOLSA-N

