
 CHEMBL425741

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.3691    1.9356   -1.1330 C   0  0  0  0  0
    2.7035    1.9309   -0.5903 N   0  0  0  0  0
    3.7607    1.3696   -1.2601 C   0  0  0  0  0
    3.7225    0.8638   -2.3702 O   0  0  0  0  0
    5.0559    1.4845   -0.5373 C   0  0  0  0  0
    5.2061    0.8550    0.8292 C   0  0  0  0  0
    5.9089    0.2353   -0.3561 C   0  0  0  0  0
    7.3517    0.5400   -0.7735 C   0  0  0  0  0
    7.1512    1.8116   -1.6640 C   0  0  0  0  0
    5.9887    2.5762   -1.0023 C   0  0  0  0  0
    6.5087    3.3300    0.0978 O   0  0  0  0  0
    8.2790    2.6532   -1.8514 O   0  0  0  0  0
    8.2830    0.6113    0.3511 N   0  0  0  0  0
    9.4593    1.3162    0.4175 C   0  0  0  0  0
   10.0167    1.2545    1.6106 N   0  0  0  0  0
    9.2398    0.3661    2.3114 C   0  0  0  0  0
    8.2179   -0.1239    1.5138 C   0  0  0  0  0
    7.3306   -1.0762    1.8463 N   0  0  0  0  0
    7.5201   -1.4840    3.1119 C   0  0  0  0  0
    8.4267   -1.0663    4.0139 N   0  0  0  0  0
    9.3190   -0.1179    3.6341 C   0  0  0  0  0
   10.2621    0.3734    4.5421 N   0  0  0  0  0
   10.6530   -0.5660    5.5760 C   0  0  0  0  0
   11.6703    0.0658    6.4977 C   0  0  0  0  0
   12.9553   -0.4821    6.6231 C   0  0  0  0  0
   13.8679    0.0714    7.5217 C   0  0  0  0  0
   13.5198    1.1732    8.3003 C   0  0  0  0  0
   12.2486    1.7318    8.1747 C   0  0  0  0  0
   11.3296    1.1821    7.2785 C   0  0  0  0  0
   15.5893   -0.6922    7.6946 Br  0  0  0  0  0
    6.4305   -2.6811    3.6663 Cl  0  0  0  0  0
    0.8082    1.1193   -0.6717 H   0  0  0  0  0
    1.3806    1.8091   -2.2181 H   0  0  0  0  0
    0.8999    2.8889   -0.8760 H   0  0  0  0  0
    2.8375    2.2472    0.3598 H   0  0  0  0  0
    4.3799    0.2868    1.2474 H   0  0  0  0  0
    5.7839    1.3714    1.5868 H   0  0  0  0  0
    5.5445   -0.7088   -0.7442 H   0  0  0  0  0
    7.7404   -0.2721   -1.4031 H   0  0  0  0  0
    6.8210    1.4735   -2.6555 H   0  0  0  0  0
    5.5291    3.2809   -1.7023 H   0  0  0  0  0
    5.7503    3.7421    0.5487 H   0  0  0  0  0
    8.2103    3.3431   -1.1577 H   0  0  0  0  0
    9.8755    1.8660   -0.4161 H   0  0  0  0  0
   11.0256    0.8385    4.0549 H   0  0  0  0  0
   11.0712   -1.4723    5.1225 H   0  0  0  0  0
    9.7930   -0.8673    6.1878 H   0  0  0  0  0
   13.2383   -1.3470    6.0280 H   0  0  0  0  0
   14.2272    1.6005    9.0057 H   0  0  0  0  0
   11.9700    2.5918    8.7785 H   0  0  0  0  0
   10.3369    1.6219    7.1905 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  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 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
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 18 19  2  0  0  0
 19 20  1  0  0  0
 19 31  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 24  1  0  0  0
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 23 47  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL425741

>  <PubChem CID>
73349930

>  <Formula>
C20H20BrClN6O3

>  <Molecular Weight>
507.773000

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

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

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

>  <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)Br)Cl

>  <InChI Std. ID>
InChI=1S/C20H20BrClN6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(22)27-17(12)28)24-7-9-3-2-4-10(21)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)/t11-,13-,14+,15+,20-/m1/s1

>  <InChI Key>
HYFDTLBXWNFVQO-KZOVSVDNSA-N

