
 CHEMBL609923

 48 51  0  0  0  0  0  0  0  0999 V2000
    2.0066    4.0158    1.3329 C   0  0  0  0  0
    2.9616    2.9995    1.6913 N   0  0  0  0  0
    2.6482    2.0013    2.5926 C   0  0  0  0  0
    1.5882    1.9395    3.2098 O   0  0  0  0  0
    3.7850    1.0025    2.7924 C   0  0  0  0  0
    3.4115   -0.1996    3.6581 C   0  0  0  0  0
    4.5244   -1.1616    3.2780 C   0  0  0  0  0
    4.6039   -0.9120    1.7587 C   0  0  0  0  0
    4.2539    0.4814    1.5373 O   0  0  0  0  0
    5.8855   -1.1734    1.1378 N   0  0  0  0  0
    6.5684   -0.3334    0.2993 C   0  0  0  0  0
    7.6827   -0.8738   -0.1406 N   0  0  0  0  0
    7.7237   -2.1287    0.4330 C   0  0  0  0  0
    6.6139   -2.3277    1.2423 C   0  0  0  0  0
    6.3284   -3.4120    1.9808 N   0  0  0  0  0
    7.2856   -4.3522    1.8361 C   0  0  0  0  0
    8.4171   -4.2917    1.1005 N   0  0  0  0  0
    8.6644   -3.1788    0.3603 C   0  0  0  0  0
    9.8294   -3.1879   -0.4035 N   0  0  0  0  0
   10.3342   -1.9125   -0.8800 C   0  0  0  0  0
   11.6853   -2.0958   -1.5381 C   0  0  0  0  0
   11.8564   -3.0237   -2.5784 C   0  0  0  0  0
   13.0947   -3.1648   -3.2084 C   0  0  0  0  0
   14.1676   -2.3718   -2.8087 C   0  0  0  0  0
   14.0129   -1.4385   -1.7860 C   0  0  0  0  0
   12.7749   -1.2994   -1.1539 C   0  0  0  0  0
   15.6932   -2.5407   -3.5864 Cl  0  0  0  0  0
    5.7160   -0.7759    3.9765 O   0  0  0  0  0
    2.1605   -0.7871    3.2874 O   0  0  0  0  0
    2.5324    4.8172    0.8086 H   0  0  0  0  0
    1.5249    4.4104    2.2315 H   0  0  0  0  0
    1.2513    3.5749    0.6775 H   0  0  0  0  0
    3.7373    2.8182    1.0626 H   0  0  0  0  0
    4.6226    1.5478    3.2466 H   0  0  0  0  0
    3.3864    0.0505    4.7234 H   0  0  0  0  0
    4.2937   -2.2045    3.5180 H   0  0  0  0  0
    3.8591   -1.5136    1.2232 H   0  0  0  0  0
    6.2108    0.6552    0.0410 H   0  0  0  0  0
    7.1304   -5.2789    2.3825 H   0  0  0  0  0
   10.5080   -3.8160    0.0130 H   0  0  0  0  0
   10.4277   -1.2030   -0.0485 H   0  0  0  0  0
    9.6618   -1.4825   -1.6322 H   0  0  0  0  0
   11.0176   -3.6397   -2.8996 H   0  0  0  0  0
   13.2119   -3.8897   -4.0092 H   0  0  0  0  0
   14.8478   -0.8144   -1.4791 H   0  0  0  0  0
   12.6653   -0.5600   -0.3631 H   0  0  0  0  0
    6.3507   -1.5119    3.8736 H   0  0  0  0  0
    1.4745   -0.1005    3.4393 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 29  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 28  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 37  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 39  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
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
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 25 45  1  0  0  0
 26 46  1  0  0  0
 28 47  1  0  0  0
 29 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL609923

>  <PubChem CID>
46876813

>  <Formula>
C18H19ClN6O4

>  <Molecular Weight>
418.838000

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

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCC4=CC=C(C=C4)Cl)O)O

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

>  <InChI Std. ID>
InChI=1S/C18H19ClN6O4/c1-20-17(28)14-12(26)13(27)18(29-14)25-8-24-11-15(22-7-23-16(11)25)21-6-9-2-4-10(19)5-3-9/h2-5,7-8,12-14,18,26-27H,6H2,1H3,(H,20,28)(H,21,22,23)/t12-,13+,14-,18?/m0/s1

>  <InChI Key>
CLVKBQNLNDAZMH-CDJKEZFESA-N

