
 CHEMBL2113703

 47 50  0  0  0  0  0  0  0  0999 V2000
    1.5041    1.1216   -1.6333 C   0  0  0  0  0
    2.8344    1.2520   -1.1044 N   0  0  0  0  0
    3.0975    1.9752    0.0368 C   0  0  0  0  0
    2.2334    2.5734    0.6731 O   0  0  0  0  0
    4.5841    2.0065    0.4204 C   0  0  0  0  0
    4.7537    2.0698    1.9397 C   0  0  0  0  0
    6.0116    1.2709    2.1715 C   0  0  0  0  0
    5.8692    0.1940    1.0912 C   0  0  0  0  0
    5.2972    0.8494   -0.0600 O   0  0  0  0  0
    7.0896   -0.4821    0.7197 N   0  0  0  0  0
    8.1569    0.0479    0.0471 C   0  0  0  0  0
    9.1361   -0.8230   -0.0851 N   0  0  0  0  0
    8.6731   -1.9821    0.5038 C   0  0  0  0  0
    7.3961   -1.7836    1.0115 C   0  0  0  0  0
    6.6270   -2.6774    1.6524 N   0  0  0  0  0
    7.2578   -3.8635    1.7345 C   0  0  0  0  0
    8.4869   -4.2071    1.3073 N   0  0  0  0  0
    9.2374   -3.2668    0.6805 C   0  0  0  0  0
   10.4969   -3.6859    0.2502 N   0  0  0  0  0
   11.5746   -2.7135    0.3511 C   0  0  0  0  0
   12.8840   -3.3419   -0.0828 C   0  0  0  0  0
   14.0613   -3.1128    0.6477 C   0  0  0  0  0
   15.2761   -3.6455    0.2092 C   0  0  0  0  0
   15.3367   -4.4069   -0.9576 C   0  0  0  0  0
   14.1764   -4.6334   -1.6933 C   0  0  0  0  0
   12.9602   -4.0986   -1.2637 C   0  0  0  0  0
   17.0134   -3.2869    1.2957 I   0  0  0  0  0
    6.3735   -5.1078    2.5091 Cl  0  0  0  0  0
    7.1278    2.1376    1.9556 O   0  0  0  0  0
    1.4964    0.3257   -2.3809 H   0  0  0  0  0
    1.2121    2.0700   -2.0933 H   0  0  0  0  0
    0.8041    0.8830   -0.8256 H   0  0  0  0  0
    3.6149    0.7891   -1.5611 H   0  0  0  0  0
    5.0326    2.8848   -0.0597 H   0  0  0  0  0
    3.9105    1.5873    2.4489 H   0  0  0  0  0
    4.8139    3.1059    2.2891 H   0  0  0  0  0
    6.0939    0.8480    3.1769 H   0  0  0  0  0
    5.1372   -0.5588    1.4089 H   0  0  0  0  0
    8.1696    1.0722   -0.3060 H   0  0  0  0  0
   10.7014   -4.5759    0.6962 H   0  0  0  0  0
   11.6595   -2.3665    1.3887 H   0  0  0  0  0
   11.4052   -1.8460   -0.2948 H   0  0  0  0  0
   14.0264   -2.5101    1.5527 H   0  0  0  0  0
   16.2779   -4.8225   -1.3079 H   0  0  0  0  0
   14.2152   -5.2198   -2.6079 H   0  0  0  0  0
   12.0626   -4.2703   -1.8566 H   0  0  0  0  0
    7.1770    2.7551    2.7080 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
 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 27  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 46  1  0  0  0
 29 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2113703

>  <PubChem CID>
10196265

>  <Formula>
C18H18ClIN6O3

>  <Molecular Weight>
528.735000

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

>  <XlogP>
2.3

>  <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)O

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

>  <InChI Std. ID>
InChI=1S/C18H18ClIN6O3/c1-21-16(28)12-6-11(27)17(29-12)26-8-23-13-14(24-18(19)25-15(13)26)22-7-9-3-2-4-10(20)5-9/h2-5,8,11-12,17,27H,6-7H2,1H3,(H,21,28)(H,22,24,25)/t11-,12+,17-/m1/s1

>  <InChI Key>
FXEWFFAHNPVFJE-BWACUDIHSA-N

