
 CHEMBL434328

 65 70  0  0  0  0  0  0  0  0999 V2000
    3.4588    1.3130   -6.2640 C   0  0  0  0  0
    4.4250    1.3633   -5.1920 N   0  0  0  0  0
    4.6869    2.5321   -4.5223 C   0  0  0  0  0
    4.1251    3.5996   -4.7146 O   0  0  0  0  0
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    9.2169    1.1032   -3.5688 O   0  0  0  0  0
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    8.3354    2.1991   -0.6066 C   0  0  0  0  0
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    8.7257    0.7631    0.9262 C   0  0  0  0  0
    8.1734    0.0572   -0.1323 C   0  0  0  0  0
    7.9867   -1.2710   -0.2060 N   0  0  0  0  0
    8.4496   -1.8697    0.9095 C   0  0  0  0  0
    8.9764   -1.3211    2.0212 N   0  0  0  0  0
    9.0863    0.0298    2.0796 C   0  0  0  0  0
    9.5099    0.5693    3.2874 N   0  0  0  0  0
    9.8463    1.9792    3.3517 C   0  0  0  0  0
   10.1337    2.3637    4.7839 C   0  0  0  0  0
   11.4480    2.4403    5.2815 C   0  0  0  0  0
   11.6625    2.8183    6.6090 C   0  0  0  0  0
   10.5814    3.0955    7.4523 C   0  0  0  0  0
    9.2809    3.0004    6.9678 C   0  0  0  0  0
    9.0525    2.6312    5.6469 C   0  0  0  0  0
    7.9539    3.3645    8.0002 Cl  0  0  0  0  0
   12.4520    2.2253    4.3777 O   0  0  0  0  0
   13.6282    1.5547    4.8325 C   0  0  0  0  0
   13.4484    0.0565    4.8420 C   0  0  0  0  0
   13.1908   -0.6332    3.6481 C   0  0  0  0  0
   13.0567   -2.0221    3.6467 C   0  0  0  0  0
   13.1772   -2.7346    4.8384 C   0  0  0  0  0
   13.4227   -2.0592    6.0323 C   0  0  0  0  0
   13.5555   -0.6691    6.0358 C   0  0  0  0  0
    8.3445   -3.5795    0.9150 Cl  0  0  0  0  0
    3.9936    1.4157   -7.2119 H   0  0  0  0  0
    2.7211    2.1130   -6.1717 H   0  0  0  0  0
    2.9617    0.3408   -6.2303 H   0  0  0  0  0
    4.9902    0.5448   -5.0278 H   0  0  0  0  0
    4.5147    3.2674   -1.8931 H   0  0  0  0  0
    6.2612    3.5752   -1.6472 H   0  0  0  0  0
    4.9084    0.8151   -2.2503 H   0  0  0  0  0
    6.8851   -0.3170   -2.2972 H   0  0  0  0  0
    7.4996    0.3224   -4.3563 H   0  0  0  0  0
    7.2514    2.5214   -5.1828 H   0  0  0  0  0
    7.5676    4.3368   -3.8442 H   0  0  0  0  0
    9.4722    2.0381   -3.3868 H   0  0  0  0  0
    8.3162    3.1159   -1.1769 H   0  0  0  0  0
   10.1295   -0.0673    3.7806 H   0  0  0  0  0
    9.0009    2.5968    3.0218 H   0  0  0  0  0
   10.6931    2.2171    2.6967 H   0  0  0  0  0
   12.6619    2.9442    7.0118 H   0  0  0  0  0
   10.7629    3.3989    8.4795 H   0  0  0  0  0
    8.0336    2.5572    5.2716 H   0  0  0  0  0
   13.9959    1.9322    5.7910 H   0  0  0  0  0
   14.4219    1.7915    4.1121 H   0  0  0  0  0
   13.0944   -0.0880    2.7110 H   0  0  0  0  0
   12.8584   -2.5482    2.7168 H   0  0  0  0  0
   13.0757   -3.8167    4.8366 H   0  0  0  0  0
   13.5109   -2.6154    6.9617 H   0  0  0  0  0
   13.7455   -0.1591    6.9771 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  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 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
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 24 29  1  0  0  0
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 26 27  2  0  0  0
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 31 32  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 35 36  2  0  0  0
 35 62  1  0  0  0
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 36 63  1  0  0  0
 37 38  2  0  0  0
 37 64  1  0  0  0
 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL434328

>  <PubChem CID>
73352883

>  <Formula>
C27H26Cl2N6O4

>  <Molecular Weight>
569.443000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC(=O)C12CC1C(C(C2O)O)N3C=NC4=C3N=C(N=C4NCC5=C(C=CC(=C5)Cl)OCC6=CC=CC=C6)Cl

>  <Isomeric SMILES>
CNC(=O)[C@]12C[C@@H]1[C@H]([C@@H]([C@@H]2O)O)N3C=NC4=C3N=C(N=C4NCC5=C(C=CC(=C5)Cl)OCC6=CC=CC=C6)Cl

>  <InChI Std. ID>
InChI=1S/C27H26Cl2N6O4/c1-30-25(38)27-10-17(27)20(21(36)22(27)37)35-13-32-19-23(33-26(29)34-24(19)35)31-11-15-9-16(28)7-8-18(15)39-12-14-5-3-2-4-6-14/h2-9,13,17,20-22,36-37H,10-12H2,1H3,(H,30,38)(H,31,33,34)/t17-,20-,21+,22+,27-/m1/s1

>  <InChI Key>
DGZKRHKJMSCQBD-PFBLAMEFSA-N

