
 CHEMBL255907

 59 63  0  0  0  0  0  0  0  0999 V2000
    3.4165    3.7867   -3.1172 C   0  0  0  0  0
    4.6322    3.3402   -2.4823 N   0  0  0  0  0
    5.8739    3.6519   -2.9799 C   0  0  0  0  0
    6.0637    4.2931   -4.0037 O   0  0  0  0  0
    7.0548    3.1894   -2.1832 C   0  0  0  0  0
    7.1163    3.6000   -0.7178 C   0  0  0  0  0
    6.9771    2.1452   -1.0891 C   0  0  0  0  0
    8.1551    1.1961   -1.2046 C   0  0  0  0  0
    8.7755    1.5048   -2.5916 C   0  0  0  0  0
    8.3493    2.9481   -2.9459 C   0  0  0  0  0
    9.3677    3.8619   -2.5258 O   0  0  0  0  0
   10.1831    1.3196   -2.6708 O   0  0  0  0  0
    9.0020    1.2473   -0.0299 N   0  0  0  0  0
    9.9833    2.1540    0.2588 C   0  0  0  0  0
   10.4467    2.0105    1.4775 N   0  0  0  0  0
    9.7617    0.9342    1.9998 C   0  0  0  0  0
    8.8734    0.4300    1.0669 C   0  0  0  0  0
    8.0474   -0.6164    1.2197 N   0  0  0  0  0
    8.1920   -1.1786    2.4386 C   0  0  0  0  0
    9.0064   -0.7803    3.4433 N   0  0  0  0  0
    9.8072    0.2988    3.2596 C   0  0  0  0  0
   10.5900    0.6999    4.3484 N   0  0  0  0  0
   11.8521    1.3371    4.0047 C   0  0  0  0  0
   12.6055    1.7317    5.2535 C   0  0  0  0  0
   13.5524    0.8807    5.8415 C   0  0  0  0  0
   14.3097    1.3398    6.9211 C   0  0  0  0  0
   14.0947    2.6212    7.4395 C   0  0  0  0  0
   13.1060    3.4475    6.9095 C   0  0  0  0  0
   12.3655    3.0025    5.8174 C   0  0  0  0  0
   12.9902    4.6738    7.5033 O   0  0  0  0  0
   11.7486    5.3440    7.3160 C   0  0  0  0  0
   13.7068   -0.3521    5.2653 O   0  0  0  0  0
   14.1883   -1.3821    6.1209 C   0  0  0  0  0
    7.0121   -2.8787    2.8171 I   0  0  0  0  0
    2.7530    2.9252   -3.2229 H   0  0  0  0  0
    3.6077    4.2297   -4.0971 H   0  0  0  0  0
    2.9445    4.5263   -2.4653 H   0  0  0  0  0
    4.5499    2.9074   -1.5744 H   0  0  0  0  0
    6.2574    4.0972   -0.2768 H   0  0  0  0  0
    8.0482    3.9887   -0.3261 H   0  0  0  0  0
    6.0554    1.6342   -0.8527 H   0  0  0  0  0
    7.7740    0.1678   -1.2554 H   0  0  0  0  0
    8.3081    0.8293   -3.3196 H   0  0  0  0  0
    8.2486    3.0426   -4.0318 H   0  0  0  0  0
    9.0756    4.7429   -2.8304 H   0  0  0  0  0
   10.5750    2.2181   -2.6681 H   0  0  0  0  0
   10.3125    2.9193   -0.4336 H   0  0  0  0  0
   10.6854   -0.0884    4.9818 H   0  0  0  0  0
   11.6902    2.2617    3.4415 H   0  0  0  0  0
   12.4676    0.6843    3.3735 H   0  0  0  0  0
   15.0931    0.7348    7.3642 H   0  0  0  0  0
   14.7020    2.9756    8.2684 H   0  0  0  0  0
   11.6136    3.6341    5.3532 H   0  0  0  0  0
   11.7645    6.2505    7.9290 H   0  0  0  0  0
   10.9128    4.7234    7.6567 H   0  0  0  0  0
   11.6121    5.6550    6.2755 H   0  0  0  0  0
   14.0342   -2.3374    5.6099 H   0  0  0  0  0
   13.6309   -1.4145    7.0635 H   0  0  0  0  0
   15.2617   -1.2697    6.3003 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  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 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 13  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 12 46  1  0  0  0
 13 14  1  0  0  0
 13 17  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
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 27 28  1  0  0  0
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 28 30  1  0  0  0
 29 53  1  0  0  0
 30 31  1  0  0  0
 31 54  1  0  0  0
 31 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL255907

>  <PubChem CID>
44449141

>  <Formula>
C22H25IN6O5

>  <Molecular Weight>
580.383000

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

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

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

>  <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)OC)OC)I

>  <InChI Std. ID>
InChI=1S/C22H25IN6O5/c1-24-20(32)22-7-12(22)15(16(30)17(22)31)29-9-26-14-18(27-21(23)28-19(14)29)25-8-10-6-11(33-2)4-5-13(10)34-3/h4-6,9,12,15-17,30-31H,7-8H2,1-3H3,(H,24,32)(H,25,27,28)/t12-,15-,16+,17+,22+/m1/s1

>  <InChI Key>
FMVGOCSAVOSOBY-DHTGQPOCSA-N

