
 CHEMBL3407784

 50 54  0  0  0  0  0  0  0  0999 V2000
    1.1836    0.0035    0.0502 C   0  0  0  0  0
    2.5426    0.1987   -0.4060 N   0  0  0  0  0
    3.0951    1.4697   -0.2513 C   0  0  0  0  0
    4.4449    1.5092   -0.1141 N   0  0  0  0  0
    5.0492    2.7075    0.0109 C   0  0  0  0  0
    4.4922    3.9351    0.0510 N   0  0  0  0  0
    3.1571    3.8489   -0.0832 C   0  0  0  0  0
    2.3976    2.6988   -0.2439 C   0  0  0  0  0
    1.0612    3.0255   -0.3648 N   0  0  0  0  0
    1.0193    4.3400   -0.3176 C   0  0  0  0  0
    2.2549    4.8826   -0.0993 N   0  0  0  0  0
    2.6119    6.2801    0.0500 C   0  0  0  0  0
    1.5809    7.1744    0.7196 C   0  0  0  0  0
    1.9583    8.3586    1.5667 C   0  0  0  0  0
    1.6981    8.5591    0.0866 C   0  0  0  0  0
    2.8699    8.4861   -0.8846 C   0  0  0  0  0
    2.9097    6.9962   -1.2866 C   0  0  0  0  0
    1.9137    6.7626   -2.2988 O   0  0  0  0  0
    2.6965    9.3364   -2.0072 O   0  0  0  0  0
    0.4223    9.1732   -0.3755 C   0  0  0  0  0
   -0.3435    8.5095   -1.0604 O   0  0  0  0  0
    0.2460   10.4709    0.0240 N   0  0  0  0  0
   -0.8820   11.2453   -0.4220 C   0  0  0  0  0
    6.4736    2.6644    0.0646 C   0  0  0  0  0
    7.6727    2.5959    0.0699 C   0  0  0  0  0
    9.0931    2.4828    0.0341 C   0  0  0  0  0
    9.9730    3.5448   -0.0258 C   0  0  0  0  0
   11.3339    3.1126   -0.0761 C   0  0  0  0  0
   11.4168    1.7444   -0.0492 C   0  0  0  0  0
    9.9112    0.9785    0.0393 S   0  0  0  0  0
   12.8525    0.8037   -0.0980 Cl  0  0  0  0  0
    0.9436   -1.0639    0.0096 H   0  0  0  0  0
    0.4659    0.5169   -0.5968 H   0  0  0  0  0
    1.0521    0.3335    1.0863 H   0  0  0  0  0
    3.2209   -0.4862   -0.0873 H   0  0  0  0  0
    0.1209    4.9328   -0.4362 H   0  0  0  0  0
    3.5117    6.3072    0.6801 H   0  0  0  0  0
    0.5957    6.7488    0.8553 H   0  0  0  0  0
    1.2169    8.7245    2.2717 H   0  0  0  0  0
    2.9739    8.4372    1.9377 H   0  0  0  0  0
    3.7950    8.7769   -0.3739 H   0  0  0  0  0
    3.8760    6.7109   -1.7132 H   0  0  0  0  0
    1.0381    7.0653   -1.9769 H   0  0  0  0  0
    2.3356    8.7790   -2.7274 H   0  0  0  0  0
    1.0490   10.9605    0.3976 H   0  0  0  0  0
   -1.8017   10.6673   -0.2996 H   0  0  0  0  0
   -0.7465   11.4972   -1.4769 H   0  0  0  0  0
   -0.9329   12.1594    0.1746 H   0  0  0  0  0
    9.6608    4.5823   -0.0412 H   0  0  0  0  0
   12.1918    3.7705   -0.1328 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
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 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 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 30  1  0  0  0
 27 28  1  0  0  0
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 29 30  1  0  0  0
 29 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3407784

>  <PubChem CID>
118730351

>  <Formula>
C20H19ClN6O3S

>  <Molecular Weight>
458.921000

>  <IUPAC Name>
(1S,2R,3S,4R,5S)-4-[2-[2-(5-chlorothiophen-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-N-methylbicyclo[3.1.0]hexane-1-carboxamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C4CC4(C(C3O)O)C(=O)NC)C#CC5=CC=C(S5)Cl

>  <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=C(S5)Cl

>  <InChI Std. ID>
InChI=1S/C20H19ClN6O3S/c1-22-17-13-18(26-12(25-17)6-4-9-3-5-11(21)31-9)27(8-24-13)14-10-7-20(10,19(30)23-2)16(29)15(14)28/h3,5,8,10,14-16,28-29H,7H2,1-2H3,(H,23,30)(H,22,25,26)/t10-,14-,15+,16+,20+/m1/s1

>  <InChI Key>
RVLAHZAHALVQKF-AQPYCOETSA-N

