
 CHEMBL133387

 51 55  0  0  0  0  0  0  0  0999 V2000
    4.8871    5.8466   -4.0288 C   0  0  0  0  0
    5.8563    5.2634   -3.1350 N   0  0  0  0  0
    6.0452    3.9088   -3.0414 C   0  0  0  0  0
    5.4614    3.0535   -3.6840 O   0  0  0  0  0
    7.1156    3.5159   -2.0816 C   0  0  0  0  0
    7.0313    3.9881   -0.6398 C   0  0  0  0  0
    6.7707    2.5428   -0.9696 C   0  0  0  0  0
    7.8078    1.4372   -0.9372 C   0  0  0  0  0
    8.6189    1.6061   -2.2470 C   0  0  0  0  0
    8.4380    3.0795   -2.6754 C   0  0  0  0  0
    9.5141    3.8619   -2.1463 O   0  0  0  0  0
    9.9917    1.2460   -2.1449 O   0  0  0  0  0
    8.5322    1.3761    0.3192 N   0  0  0  0  0
    9.5005    2.2262    0.7850 C   0  0  0  0  0
    9.8596    1.9488    2.0217 N   0  0  0  0  0
    9.1223    0.8359    2.3593 C   0  0  0  0  0
    8.3129    0.4454    1.3042 C   0  0  0  0  0
    7.4794   -0.6070    1.2722 N   0  0  0  0  0
    7.5303   -1.2822    2.4359 C   0  0  0  0  0
    8.2449   -1.0169    3.5465 N   0  0  0  0  0
    9.0556    0.0709    3.5422 C   0  0  0  0  0
    9.7744    0.4329    4.6835 N   0  0  0  0  0
   10.1011   -0.6503    5.5918 C   0  0  0  0  0
   10.8083   -0.1262    6.8250 C   0  0  0  0  0
   11.8155   -0.8953    7.4308 C   0  0  0  0  0
   12.4308   -0.4548    8.6045 C   0  0  0  0  0
   12.0511    0.7497    9.1944 C   0  0  0  0  0
   11.0434    1.5151    8.6097 C   0  0  0  0  0
   10.4200    1.0756    7.4397 C   0  0  0  0  0
   13.9127   -1.6143    9.4905 I   0  0  0  0  0
    6.5523   -2.6847    2.5119 Cl  0  0  0  0  0
    4.3661    6.6427   -3.4921 H   0  0  0  0  0
    4.1676    5.1031   -4.3807 H   0  0  0  0  0
    5.4213    6.2756   -4.8797 H   0  0  0  0  0
    6.4246    5.8818   -2.5746 H   0  0  0  0  0
    6.1736    4.5790   -0.3301 H   0  0  0  0  0
    7.9388    4.2849   -0.1316 H   0  0  0  0  0
    5.7553    2.1707   -0.8894 H   0  0  0  0  0
    7.2784    0.4793   -1.0267 H   0  0  0  0  0
    8.1567    0.9691   -3.0120 H   0  0  0  0  0
    8.4704    3.1625   -3.7671 H   0  0  0  0  0
    9.4478    4.7423   -2.5596 H   0  0  0  0  0
   10.4839    2.0844   -2.0275 H   0  0  0  0  0
    9.9019    3.0411    0.1985 H   0  0  0  0  0
   10.5435    1.0546    4.4444 H   0  0  0  0  0
   10.7495   -1.3705    5.0768 H   0  0  0  0  0
    9.2001   -1.1753    5.9308 H   0  0  0  0  0
   12.1089   -1.8436    6.9855 H   0  0  0  0  0
   12.5221    1.0999   10.1090 H   0  0  0  0  0
   10.7350    2.4505    9.0683 H   0  0  0  0  0
    9.6204    1.6754    7.0070 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
 16 17  2  0  0  0
 17 18  1  0  0  0
 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
 22 45  1  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 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
 26 30  1  0  0  0
 27 28  1  0  0  0
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 28 29  2  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL133387

>  <PubChem CID>
44354130

>  <Formula>
C20H20ClIN6O3

>  <Molecular Weight>
554.773000

>  <IUPAC Name>
4-[2-chloro-6-[(3-iodophenyl)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)I)Cl

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

>  <InChI Std. ID>
InChI=1S/C20H20ClIN6O3/c1-23-18(31)20-6-11(20)13(14(29)15(20)30)28-8-25-12-16(26-19(21)27-17(12)28)24-7-9-3-2-4-10(22)5-9/h2-5,8,11,13-15,29-30H,6-7H2,1H3,(H,23,31)(H,24,26,27)

>  <InChI Key>
AGCJNWSEWOWGRS-UHFFFAOYSA-N

