
 CHEMBL2113637

 52 55  0  0  0  0  0  0  0  0999 V2000
   -0.6443    8.0500    1.5907 C   0  0  0  0  0
    0.3000    8.2380    2.7633 C   0  0  0  0  0
    1.3793    7.2729    2.7641 N   0  0  0  0  0
    2.4758    7.4137    1.9359 C   0  0  0  0  0
    2.5672    8.2963    1.0848 O   0  0  0  0  0
    3.5779    6.3806    2.1663 C   0  0  0  0  0
    3.2450    5.0102    1.5788 C   0  0  0  0  0
    4.6149    4.3472    1.6456 C   0  0  0  0  0
    5.5126    5.5201    1.2124 C   0  0  0  0  0
    4.8358    6.7440    1.5833 O   0  0  0  0  0
    6.8364    5.5281    1.7895 N   0  0  0  0  0
    7.2629    6.2572    2.8701 C   0  0  0  0  0
    8.5497    6.0967    3.0964 N   0  0  0  0  0
    8.9723    5.2355    2.1092 C   0  0  0  0  0
    7.9134    4.8391    1.3085 C   0  0  0  0  0
    7.9495    3.9876    0.2714 N   0  0  0  0  0
    9.2070    3.5550    0.0475 C   0  0  0  0  0
   10.3347    3.8778    0.7211 N   0  0  0  0  0
   10.2313    4.7294    1.7735 C   0  0  0  0  0
   11.3436    5.1307    2.5142 N   0  0  0  0  0
   12.6675    4.8652    2.3071 C   0  0  0  0  0
   13.4805    5.3307    3.1026 O   0  0  0  0  0
   12.9634    4.1172    1.2029 N   0  0  0  0  0
   14.2198    3.7234    0.6971 C   0  0  0  0  0
   15.4284    4.0401    1.3228 C   0  0  0  0  0
   16.6458    3.6206    0.7752 C   0  0  0  0  0
   16.6710    2.8822   -0.4054 C   0  0  0  0  0
   15.4763    2.5611   -1.0446 C   0  0  0  0  0
   14.2599    2.9776   -0.4974 C   0  0  0  0  0
   12.8098    2.5517   -1.3448 Cl  0  0  0  0  0
    4.8405    3.9253    2.9974 O   0  0  0  0  0
    2.8267    5.0545    0.2104 O   0  0  0  0  0
   -1.4587    8.7791    1.6411 H   0  0  0  0  0
   -1.0788    7.0454    1.5956 H   0  0  0  0  0
   -0.1263    8.1852    0.6359 H   0  0  0  0  0
   -0.2416    8.1153    3.7067 H   0  0  0  0  0
    0.7292    9.2456    2.7443 H   0  0  0  0  0
    1.3290    6.5003    3.4143 H   0  0  0  0  0
    3.7462    6.3125    3.2493 H   0  0  0  0  0
    2.4787    4.4901    2.1614 H   0  0  0  0  0
    4.7166    3.4815    0.9832 H   0  0  0  0  0
    5.6177    5.5471    0.1209 H   0  0  0  0  0
    6.5992    6.8955    3.4402 H   0  0  0  0  0
    9.3342    2.8616   -0.7807 H   0  0  0  0  0
   11.1592    5.7432    3.3007 H   0  0  0  0  0
   12.1548    3.8143    0.6637 H   0  0  0  0  0
   15.4589    4.6138    2.2445 H   0  0  0  0  0
   17.5761    3.8750    1.2782 H   0  0  0  0  0
   17.6194    2.5587   -0.8264 H   0  0  0  0  0
   15.4971    1.9880   -1.9674 H   0  0  0  0  0
    5.6230    3.3415    2.9962 H   0  0  0  0  0
    2.9156    5.9668   -0.1320 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 31  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 42  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 43  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 46  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 31 51  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113637

>  <PubChem CID>
10504236

>  <Formula>
C19H20ClN7O5

>  <Molecular Weight>
461.863000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-[6-[(2-chlorophenyl)carbamoylamino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NC(=O)NC4=CC=CC=C4Cl)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NC(=O)NC4=CC=CC=C4Cl)O)O

>  <InChI Std. ID>
InChI=1S/C19H20ClN7O5/c1-2-21-17(30)14-12(28)13(29)18(32-14)27-8-24-11-15(22-7-23-16(11)27)26-19(31)25-10-6-4-3-5-9(10)20/h3-8,12-14,18,28-29H,2H2,1H3,(H,21,30)(H2,22,23,25,26,31)/t12-,13+,14-,18+/m0/s1

>  <InChI Key>
FWDWPUJVQOUKPJ-MOROJQBDSA-N

