
 CHEMBL3407783

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.9826   -0.9069   -0.8334 C   0  0  0  0  0
    2.3124    0.2096   -0.2045 N   0  0  0  0  0
    3.0514    1.3952   -0.1425 C   0  0  0  0  0
    4.4079    1.3744   -0.0821 N   0  0  0  0  0
    5.0654    2.5493   -0.0045 C   0  0  0  0  0
    4.5652    3.8026    0.0146 N   0  0  0  0  0
    3.2244    3.7740   -0.0520 C   0  0  0  0  0
    2.4144    2.6531   -0.1308 C   0  0  0  0  0
    1.0858    3.0150   -0.1946 N   0  0  0  0  0
    1.0918    4.3309   -0.1445 C   0  0  0  0  0
    2.3617    4.8386   -0.0543 N   0  0  0  0  0
    2.7545    6.2298    0.0414 C   0  0  0  0  0
    2.1243    6.9817    1.1997 C   0  0  0  0  0
    2.7973    8.1121    1.9308 C   0  0  0  0  0
    1.9144    8.4253    0.7421 C   0  0  0  0  0
    2.5580    8.5326   -0.6363 C   0  0  0  0  0
    2.4256    7.1000   -1.1980 C   0  0  0  0  0
    1.0906    6.9275   -1.7060 O   0  0  0  0  0
    1.9173    9.4945   -1.4593 O   0  0  0  0  0
    0.5203    8.9218    0.9069 C   0  0  0  0  0
   -0.3985    8.2477    0.4598 O   0  0  0  0  0
    0.4070   10.1267    1.5417 N   0  0  0  0  0
   -0.8737   10.7544    1.7321 C   0  0  0  0  0
    6.4862    2.4594    0.0304 C   0  0  0  0  0
    7.6857    2.3954    0.0397 C   0  0  0  0  0
    9.1094    2.3373    0.0262 C   0  0  0  0  0
    9.9394    3.4375   -0.0079 C   0  0  0  0  0
   11.3181    3.0729   -0.0379 C   0  0  0  0  0
   11.4886    1.7063   -0.0186 C   0  0  0  0  0
    9.9931    0.8750    0.0381 S   0  0  0  0  0
    2.2912   -1.7534   -0.8948 H   0  0  0  0  0
    3.8490   -1.2342   -0.2488 H   0  0  0  0  0
    3.3021   -0.6623   -1.8523 H   0  0  0  0  0
    1.3685    0.4051   -0.5342 H   0  0  0  0  0
    0.2079    4.9563   -0.1701 H   0  0  0  0  0
    3.8417    6.2521    0.1947 H   0  0  0  0  0
    1.3138    6.4649    1.6995 H   0  0  0  0  0
    2.4303    8.3549    2.9236 H   0  0  0  0  0
    3.8713    8.2296    1.8345 H   0  0  0  0  0
    3.6122    8.8158   -0.5368 H   0  0  0  0  0
    3.1106    6.9186   -2.0315 H   0  0  0  0  0
    0.4388    7.1901   -1.0189 H   0  0  0  0  0
    1.2689    9.0089   -2.0090 H   0  0  0  0  0
    1.2477   10.6338    1.7853 H   0  0  0  0  0
   -1.3993   10.2398    2.5407 H   0  0  0  0  0
   -1.4648   10.6873    0.8146 H   0  0  0  0  0
   -0.7152   11.8016    1.9995 H   0  0  0  0  0
    9.5777    4.4585   -0.0187 H   0  0  0  0  0
   12.1402    3.7771   -0.0746 H   0  0  0  0  0
   12.4177    1.1531   -0.0358 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  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 35  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  1  0  0  0
 14 38  1  0  0  0
 14 39  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 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 43  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 23 47  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 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 29 30  1  0  0  0
 29 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3407783

>  <PubChem CID>
118730350

>  <Formula>
C20H20N6O3S

>  <Molecular Weight>
424.479000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-2,3-dihydroxy-N-methyl-4-[6-(methylamino)-2-(2-thiophen-2-ylethynyl)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=CC=CS5

>  <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=CC=CS5

>  <InChI Std. ID>
InChI=1S/C20H20N6O3S/c1-21-17-13-18(25-12(24-17)6-5-10-4-3-7-30-10)26(9-23-13)14-11-8-20(11,19(29)22-2)16(28)15(14)27/h3-4,7,9,11,14-16,27-28H,8H2,1-2H3,(H,22,29)(H,21,24,25)/t11-,14-,15+,16+,20+/m1/s1

>  <InChI Key>
HNKLOTLXGUSHSI-NQWXTVAOSA-N

