
 CHEMBL175814

 55 59  0  0  0  0  0  0  0  0999 V2000
    2.3223    2.6444   -3.9919 C   0  0  0  0  0
    3.3087    2.6369   -2.9404 N   0  0  0  0  0
    4.2408    1.6382   -2.8597 C   0  0  0  0  0
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    6.5997    2.3237   -2.1817 C   0  0  0  0  0
    7.0397    3.3895   -1.3364 O   0  0  0  0  0
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    7.4945    0.5476    0.5564 N   0  0  0  0  0
    8.4144    1.4589    0.9974 C   0  0  0  0  0
    8.7568    1.2607    2.2543 N   0  0  0  0  0
    7.9906    0.1936    2.6626 C   0  0  0  0  0
    7.1751   -0.2439    1.6353 C   0  0  0  0  0
    6.2674   -1.2309    1.6872 N   0  0  0  0  0
    6.2047   -1.7841    2.9140 C   0  0  0  0  0
    6.9712   -1.4781    3.9834 N   0  0  0  0  0
    7.8929   -0.4889    3.8877 C   0  0  0  0  0
    8.6706   -0.1394    4.9707 N   0  0  0  0  0
    8.6986   -0.9263    6.1795 C   0  0  0  0  0
    8.4084   -0.0647    7.3906 C   0  0  0  0  0
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    7.3027    1.8269    8.4446 C   0  0  0  0  0
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    8.9016   -0.4437    8.6489 C   0  0  0  0  0
    6.3117    3.2277    8.3153 Cl  0  0  0  0  0
    4.9506   -3.0288    3.1412 S   0  0  0  0  0
    4.6343   -2.8073    4.9107 C   0  0  0  0  0
    1.6664    3.5065   -3.8527 H   0  0  0  0  0
    1.7426    1.7189   -3.9516 H   0  0  0  0  0
    2.8294    2.7128   -4.9583 H   0  0  0  0  0
    3.3043    3.3793   -2.2540 H   0  0  0  0  0
    3.7456    1.7845   -0.0795 H   0  0  0  0  0
    5.3480    2.4802    0.3911 H   0  0  0  0  0
    4.8715   -0.2742   -0.9729 H   0  0  0  0  0
    7.1337   -0.7322   -0.9746 H   0  0  0  0  0
    7.4179    0.4651   -2.8802 H   0  0  0  0  0
    6.6306    2.6867   -3.2142 H   0  0  0  0  0
    6.3892    4.1095   -1.4230 H   0  0  0  0  0
    8.9173    2.4505   -1.7961 H   0  0  0  0  0
    8.8210    2.2462    0.3803 H   0  0  0  0  0
    9.4169    0.5223    4.7907 H   0  0  0  0  0
    9.6990   -1.3658    6.2757 H   0  0  0  0  0
    7.9807   -1.7551    6.1782 H   0  0  0  0  0
    7.1662    1.3724    6.3495 H   0  0  0  0  0
    7.5871    2.0365   10.5713 H   0  0  0  0  0
    8.9974    0.0072   10.7561 H   0  0  0  0  0
    9.5166   -1.3364    8.7507 H   0  0  0  0  0
    3.7780   -3.4223    5.2010 H   0  0  0  0  0
    4.3978   -1.7634    5.1380 H   0  0  0  0  0
    5.4977   -3.1244    5.5026 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 10  1  0  0  0
  5  7  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 41  1  0  0  0
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 14 15  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL175814

>  <PubChem CID>
71457990

>  <Formula>
C21H23ClN6O3S

>  <Molecular Weight>
474.964000

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

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)SC

>  <Isomeric SMILES>
CNC(=O)[C@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=CC(=CC=C5)Cl)SC

>  <InChI Std. ID>
InChI=1S/C21H23ClN6O3S/c1-23-19(31)21-7-12(21)14(15(29)16(21)30)28-9-25-13-17(26-20(32-2)27-18(13)28)24-8-10-4-3-5-11(22)6-10/h3-6,9,12,14-16,29-30H,7-8H2,1-2H3,(H,23,31)(H,24,26,27)/t12-,14-,15+,16+,21-/m1/s1

>  <InChI Key>
TUKMYFNCYLCVRZ-YIVQXCEWSA-N

