
 CHEMBL175543

 51 55  0  0  0  0  0  0  0  0999 V2000
    4.5206    4.3995   -4.6717 C   0  0  0  0  0
    5.3967    4.0739   -3.5743 N   0  0  0  0  0
    5.7856    2.7856   -3.2979 C   0  0  0  0  0
    5.4457    1.7868   -3.9100 O   0  0  0  0  0
    6.7844    2.6857   -2.2004 C   0  0  0  0  0
    6.4192    3.1548   -0.8012 C   0  0  0  0  0
    6.5594    1.6838   -1.0783 C   0  0  0  0  0
    7.8317    0.8807   -0.8679 C   0  0  0  0  0
    8.6727    1.1662   -2.1428 C   0  0  0  0  0
    8.2290    2.5605   -2.6343 C   0  0  0  0  0
    9.0346    3.5738   -2.0287 O   0  0  0  0  0
   10.0807    1.0713   -1.9695 O   0  0  0  0  0
    8.4430    1.1010    0.4325 N   0  0  0  0  0
    9.3306    2.0757    0.8060 C   0  0  0  0  0
    9.7061    1.9650    2.0623 N   0  0  0  0  0
    9.0217    0.8712    2.5377 C   0  0  0  0  0
    8.2296    0.3184    1.5430 C   0  0  0  0  0
    7.4272   -0.7527    1.6548 N   0  0  0  0  0
    7.4859   -1.2537    2.9050 C   0  0  0  0  0
    8.1998   -0.8296    3.9672 N   0  0  0  0  0
    8.9957    0.2577    3.8096 C   0  0  0  0  0
    9.7472    0.7602    4.8729 N   0  0  0  0  0
    9.9818   -0.1406    5.9812 C   0  0  0  0  0
   10.9654    0.4850    6.9459 C   0  0  0  0  0
   12.2864    0.0169    7.0203 C   0  0  0  0  0
   13.1844    0.5902    7.9218 C   0  0  0  0  0
   12.7873    1.6370    8.7517 C   0  0  0  0  0
   11.4800    2.1182    8.6755 C   0  0  0  0  0
   10.5759    1.5483    7.7756 C   0  0  0  0  0
   14.7974   -0.0036    8.0119 Cl  0  0  0  0  0
    6.5168   -2.6379    3.1840 Cl  0  0  0  0  0
    3.5692    4.7457   -4.2607 H   0  0  0  0  0
    4.3523    3.5390   -5.3247 H   0  0  0  0  0
    4.9811    5.2090   -5.2432 H   0  0  0  0  0
    5.7026    4.8212   -2.9677 H   0  0  0  0  0
    5.4136    3.5221   -0.6206 H   0  0  0  0  0
    7.1641    3.6596   -0.1977 H   0  0  0  0  0
    5.6672    1.0685   -1.0964 H   0  0  0  0  0
    7.5803   -0.1894   -0.8962 H   0  0  0  0  0
    8.3787    0.4322   -2.9043 H   0  0  0  0  0
    8.3627    2.6396   -3.7180 H   0  0  0  0  0
    8.7377    4.4270   -2.3942 H   0  0  0  0  0
   10.4116    1.9895   -1.8958 H   0  0  0  0  0
    9.6809    2.8479    0.1375 H   0  0  0  0  0
   10.5448    1.2966    4.5417 H   0  0  0  0  0
   10.3725   -1.1046    5.6343 H   0  0  0  0  0
    9.0457   -0.3416    6.5202 H   0  0  0  0  0
   12.6141   -0.7980    6.3793 H   0  0  0  0  0
   13.4860    2.0787    9.4547 H   0  0  0  0  0
   11.1652    2.9384    9.3167 H   0  0  0  0  0
    9.5604    1.9363    7.7193 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
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  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
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 11 42  1  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
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 24 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL175543

>  <PubChem CID>
11248240

>  <Formula>
C20H20Cl2N6O3

>  <Molecular Weight>
463.319000

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

>  <XlogP>
2.0

>  <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)Cl)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)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C20H20Cl2N6O3/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>
GAYWHRPOIWFKIF-DDDALXFXSA-N

