
 CHEMBL218326

 50 54  0  0  0  0  0  0  0  0999 V2000
    2.9756   -1.1317   -0.3817 C   0  0  0  0  0
    2.3605    0.1696   -0.2687 N   0  0  0  0  0
    3.2035    1.2685   -0.1387 C   0  0  0  0  0
    4.5081    1.1006    0.2004 N   0  0  0  0  0
    5.3065    2.1849    0.3773 C   0  0  0  0  0
    4.9366    3.4838    0.2571 N   0  0  0  0  0
    3.6518    3.6074   -0.1115 C   0  0  0  0  0
    2.7453    2.5858   -0.3357 C   0  0  0  0  0
    1.5210    3.0963   -0.7124 N   0  0  0  0  0
    1.6864    4.4030   -0.7104 C   0  0  0  0  0
    2.9642    4.7647   -0.3597 N   0  0  0  0  0
    3.4297    6.1230   -0.1662 C   0  0  0  0  0
    4.9414    6.4089   -0.3143 C   0  0  0  0  0
    4.9036    7.8769   -0.6975 C   0  0  0  0  0
    3.7367    7.8645   -1.6923 C   0  0  0  0  0
    2.7351    7.0011   -1.1019 O   0  0  0  0  0
    3.1298    9.2275   -2.0078 C   0  0  0  0  0
    2.6927    9.8779   -0.8141 O   0  0  0  0  0
    4.6438    8.6438    0.4809 O   0  0  0  0  0
    5.5661    5.6890   -1.3841 O   0  0  0  0  0
    6.6761    1.9253    0.6840 N   0  0  0  0  0
    7.3105    0.7076    0.7059 C   0  0  0  0  0
    8.6122    1.0014    1.0363 C   0  0  0  0  0
    8.7387    2.3522    1.2253 N   0  0  0  0  0
    7.5605    2.9146    0.9815 N   0  0  0  0  0
    9.6924    0.0454    1.1646 C   0  0  0  0  0
   10.7879    0.3216    1.9759 C   0  0  0  0  0
   11.8039   -0.6258    2.0700 C   0  0  0  0  0
   11.7047   -1.8051    1.3409 C   0  0  0  0  0
   10.5825   -1.9962    0.5521 C   0  0  0  0  0
    9.5704   -1.1069    0.4560 N   0  0  0  0  0
    2.2024   -1.8867   -0.5542 H   0  0  0  0  0
    3.4934   -1.4015    0.5458 H   0  0  0  0  0
    3.6835   -1.1769   -1.2159 H   0  0  0  0  0
    1.5624    0.3704   -0.8661 H   0  0  0  0  0
    0.9216    5.1334   -0.9463 H   0  0  0  0  0
    3.0904    6.4197    0.8346 H   0  0  0  0  0
    5.4887    6.2190    0.6152 H   0  0  0  0  0
    5.8267    8.2377   -1.1609 H   0  0  0  0  0
    4.0437    7.3926   -2.6343 H   0  0  0  0  0
    2.2618    9.1259   -2.6670 H   0  0  0  0  0
    3.8669    9.8740   -2.4935 H   0  0  0  0  0
    1.9717    9.3209   -0.4594 H   0  0  0  0  0
    4.1930    9.4706    0.2032 H   0  0  0  0  0
    5.7923    4.8109   -1.0118 H   0  0  0  0  0
    6.8025   -0.2174    0.4762 H   0  0  0  0  0
   10.8494    1.2510    2.5337 H   0  0  0  0  0
   12.6662   -0.4418    2.7046 H   0  0  0  0  0
   12.4842   -2.5577    1.3853 H   0  0  0  0  0
   10.4646   -2.8974   -0.0431 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  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 40  1  0  0  0
 17 18  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 43  1  0  0  0
 19 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  2  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 30  1  0  0  0
 29 49  1  0  0  0
 30 31  2  0  0  0
 30 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL218326

>  <PubChem CID>
16094549

>  <Formula>
C18H19N9O4

>  <Molecular Weight>
425.409000

>  <IUPAC Name>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methylamino)-2-(4-pyridin-2-yltriazol-1-yl)purin-9-yl]oxolane-3,4-diol

>  <XlogP>
-0.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CNC1=NC(=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)N4C=C(N=N4)C5=CC=CC=N5

>  <Isomeric SMILES>
CNC1=NC(=NC2=C1N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N4C=C(N=N4)C5=CC=CC=N5

>  <InChI Std. ID>
InChI=1S/C18H19N9O4/c1-19-15-12-16(26(8-21-12)17-14(30)13(29)11(7-28)31-17)23-18(22-15)27-6-10(24-25-27)9-4-2-3-5-20-9/h2-6,8,11,13-14,17,28-30H,7H2,1H3,(H,19,22,23)/t11-,13-,14-,17-/m1/s1

>  <InChI Key>
BFNBQDWOBYWSKD-LSCFUAHRSA-N

