
 CHEMBL3799847

 49 53  0  0  0  0  0  0  0  0999 V2000
    2.5727    3.8841   -2.5739 C   0  0  0  0  0
    3.6394    3.7380   -1.6173 N   0  0  0  0  0
    4.5345    2.7029   -1.6964 C   0  0  0  0  0
    4.5018    1.7880   -2.5044 O   0  0  0  0  0
    5.6702    2.8166   -0.7421 C   0  0  0  0  0
    5.3886    2.8483    0.7520 C   0  0  0  0  0
    6.0201    1.6287    0.1388 C   0  0  0  0  0
    7.5145    1.3787    0.0636 C   0  0  0  0  0
    7.9796    2.2007   -1.1676 C   0  0  0  0  0
    6.9662    3.3570   -1.3068 C   0  0  0  0  0
    7.4151    4.4899   -0.5599 O   0  0  0  0  0
    9.3236    2.6597   -1.1125 O   0  0  0  0  0
    8.1866    1.5866    1.3331 N   0  0  0  0  0
    8.6416    2.7534    1.8859 C   0  0  0  0  0
    9.1980    2.5698    3.0645 N   0  0  0  0  0
    9.1190    1.2147    3.2868 C   0  0  0  0  0
    8.4850    0.5868    2.2269 C   0  0  0  0  0
    8.2310   -0.7239    2.0988 N   0  0  0  0  0
    8.6956   -1.4131    3.1617 C   0  0  0  0  0
    9.3192   -0.9531    4.2615 N   0  0  0  0  0
    9.5332    0.3869    4.3368 C   0  0  0  0  0
   10.2055    0.9260    5.4162 O   0  0  0  0  0
   10.1983    0.0783    6.5562 C   0  0  0  0  0
    8.5689   -2.8272    3.0471 C   0  0  0  0  0
    8.4724   -4.0068    2.8393 C   0  0  0  0  0
    8.3703   -5.3824    2.4860 C   0  0  0  0  0
    8.9508   -6.4306    3.1708 C   0  0  0  0  0
    8.7008   -7.6885    2.5393 C   0  0  0  0  0
    7.9392   -7.5296    1.4107 C   0  0  0  0  0
    7.5163   -5.9221    1.1022 S   0  0  0  0  0
    7.4150   -8.7693    0.3435 Cl  0  0  0  0  0
    1.8143    4.5465   -2.1506 H   0  0  0  0  0
    2.1351    2.9108   -2.8091 H   0  0  0  0  0
    2.9827    4.3291   -3.4847 H   0  0  0  0  0
    3.8004    4.4822   -0.9521 H   0  0  0  0  0
    4.3617    2.7450    1.0927 H   0  0  0  0  0
    5.9754    3.4980    1.3889 H   0  0  0  0  0
    5.4327    0.7214    0.0544 H   0  0  0  0  0
    7.6794    0.3233   -0.1920 H   0  0  0  0  0
    7.8805    1.5573   -2.0520 H   0  0  0  0  0
    6.8852    3.6644   -2.3552 H   0  0  0  0  0
    6.7777    5.2078   -0.7230 H   0  0  0  0  0
    9.2838    3.5955   -0.8288 H   0  0  0  0  0
    8.5469    3.7156    1.4045 H   0  0  0  0  0
   10.7142    0.6056    7.3643 H   0  0  0  0  0
   10.7409   -0.8544    6.3701 H   0  0  0  0  0
    9.1738   -0.1219    6.8877 H   0  0  0  0  0
    9.5379   -6.3063    4.0733 H   0  0  0  0  0
    9.0664   -8.6437    2.8937 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
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  3  5  1  0  0  0
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  5  7  1  0  0  0
  5  6  1  0  0  0
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  6 37  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3799847

>  <PubChem CID>
127047720

>  <Formula>
C20H18ClN5O4S

>  <Molecular Weight>
459.905000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4OC)C#CC5=CC=C(S5)Cl

>  <Isomeric SMILES>
CNC(=O)[C@@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4OC)C#CC5=CC=C(S5)Cl

>  <InChI Std. ID>
InChI=1S/C20H18ClN5O4S/c1-22-19(29)20-7-10(20)14(15(27)16(20)28)26-8-23-13-17(26)24-12(25-18(13)30-2)6-4-9-3-5-11(21)31-9/h3,5,8,10,14-16,27-28H,7H2,1-2H3,(H,22,29)/t10-,14-,15+,16+,20+/m1/s1

>  <InChI Key>
AHQPOYBHVLTGSB-AQPYCOETSA-N

