
 CHEMBL439976

 48 51  0  0  0  0  0  0  0  0999 V2000
   -0.4686   -0.2163    1.4520 C   0  0  0  0  0
    0.9679   -0.1221    1.4340 N   0  0  0  0  0
    1.6183    1.0536    1.7370 C   0  0  0  0  0
    1.0470    2.0673    2.1265 O   0  0  0  0  0
    3.1409    0.9847    1.5555 C   0  0  0  0  0
    3.8512    1.3413    2.8533 C   0  0  0  0  0
    5.1449    0.5587    2.7680 C   0  0  0  0  0
    4.6370   -0.7287    2.0851 C   0  0  0  0  0
    3.6068   -0.3216    1.1560 O   0  0  0  0  0
    5.6534   -1.4888    1.3925 N   0  0  0  0  0
    5.9708   -1.4337    0.0620 C   0  0  0  0  0
    7.0109   -2.1881   -0.2270 N   0  0  0  0  0
    7.3737   -2.7677    0.9709 C   0  0  0  0  0
    6.5266   -2.3577    1.9876 C   0  0  0  0  0
    6.5680   -2.7239    3.2774 N   0  0  0  0  0
    7.5795   -3.5919    3.4825 C   0  0  0  0  0
    8.4829   -4.0743    2.6065 N   0  0  0  0  0
    8.4081   -3.6629    1.3152 C   0  0  0  0  0
    9.3264   -4.1057    0.3651 N   0  0  0  0  0
    9.9516   -5.3859    0.6265 C   0  0  0  0  0
   10.4664   -5.9629   -0.6721 C   0  0  0  0  0
    9.6221   -6.7495   -1.4724 C   0  0  0  0  0
   10.0848   -7.2700   -2.6814 C   0  0  0  0  0
   11.3847   -7.0088   -3.1107 C   0  0  0  0  0
   12.2246   -6.2150   -2.3285 C   0  0  0  0  0
   11.7670   -5.6892   -1.1182 C   0  0  0  0  0
    8.8240   -8.4390   -3.8496 I   0  0  0  0  0
    7.7187   -4.1861    5.0816 Cl  0  0  0  0  0
    6.1420    1.3551    2.0300 N   0  0  0  0  0
   -0.7486   -1.2704    1.5094 H   0  0  0  0  0
   -0.8582    0.2215    0.5293 H   0  0  0  0  0
   -0.8744    0.3258    2.3103 H   0  0  0  0  0
    1.5133   -0.8415    0.9691 H   0  0  0  0  0
    3.4089    1.6769    0.7490 H   0  0  0  0  0
    3.2724    0.9948    3.7198 H   0  0  0  0  0
    3.9818    2.4223    2.9742 H   0  0  0  0  0
    5.5554    0.3458    3.7605 H   0  0  0  0  0
    4.1602   -1.3951    2.8151 H   0  0  0  0  0
    5.4224   -0.8237   -0.6456 H   0  0  0  0  0
    8.9832   -3.9554   -0.5812 H   0  0  0  0  0
    9.2499   -6.1046    1.0706 H   0  0  0  0  0
   10.7802   -5.2655    1.3357 H   0  0  0  0  0
    8.6048   -6.9490   -1.1428 H   0  0  0  0  0
   11.7552   -7.4099   -4.0506 H   0  0  0  0  0
   13.2365   -6.0022   -2.6644 H   0  0  0  0  0
   12.4285   -5.0612   -0.5244 H   0  0  0  0  0
    5.8785    1.4668    1.0507 H   0  0  0  0  0
    7.0426    0.8717    2.0223 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 38  1  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 28  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 40  1  0  0  0
 20 21  1  0  0  0
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 20 42  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
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 29 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL439976

>  <PubChem CID>
10482029

>  <Formula>
C18H19ClIN7O2

>  <Molecular Weight>
527.751000

>  <IUPAC Name>
(2S,4S,5R)-4-amino-5-[2-chloro-6-[(3-iodophenyl)methylamino]purin-9-yl]-N-methyloxolane-2-carboxamide

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CNC(=O)C1CC(C(O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)N

>  <Isomeric SMILES>
CNC(=O)[C@@H]1C[C@@H]([C@@H](O1)N2C=NC3=C2N=C(N=C3NCC4=CC(=CC=C4)I)Cl)N

>  <InChI Std. ID>
InChI=1S/C18H19ClIN7O2/c1-22-16(28)12-6-11(21)17(29-12)27-8-24-13-14(25-18(19)26-15(13)27)23-7-9-3-2-4-10(20)5-9/h2-5,8,11-12,17H,6-7,21H2,1H3,(H,22,28)(H,23,25,26)/t11-,12-,17+/m0/s1

>  <InChI Key>
BJVZKVDNIYWWSB-NVGCLXPQSA-N

