
 CHEMBL609775

 45 47  0  0  0  0  0  0  0  0999 V2000
    5.7797    2.6787    5.4095 C   0  0  0  0  0
    5.3386    1.7793    4.2865 C   0  0  0  0  0
    4.7169    0.7404    4.4831 O   0  0  0  0  0
    5.7218    2.2123    3.0432 N   0  0  0  0  0
    5.5068    1.4207    1.8496 C   0  0  0  0  0
    5.6492    2.2452    0.5651 C   0  0  0  0  0
    7.0093    2.6742    0.2672 N   0  0  0  0  0
    7.6585    3.6892    0.9352 C   0  0  0  0  0
    7.1925    4.2588    1.9207 O   0  0  0  0  0
    8.9930    4.0833    0.2999 C   0  0  0  0  0
    9.8066    5.0576    1.1539 C   0  0  0  0  0
   11.1807    4.8825    0.5349 C   0  0  0  0  0
   11.1991    3.3556    0.3315 C   0  0  0  0  0
    9.8352    2.9502    0.0296 O   0  0  0  0  0
   12.0885    2.8798   -0.7070 N   0  0  0  0  0
   11.7752    2.0572   -1.7560 C   0  0  0  0  0
   12.8268    1.7728   -2.4951 N   0  0  0  0  0
   13.8698    2.4474   -1.8970 C   0  0  0  0  0
   13.4322    3.1402   -0.7789 C   0  0  0  0  0
   14.1658    3.9038    0.0449 N   0  0  0  0  0
   15.4632    3.9056   -0.3344 C   0  0  0  0  0
   16.0299    3.2749   -1.3857 N   0  0  0  0  0
   15.2388    2.5416   -2.2009 C   0  0  0  0  0
   15.8216    1.8989   -3.2854 N   0  0  0  0  0
   11.2161    5.6168   -0.6960 O   0  0  0  0  0
    9.8775    4.6669    2.5288 O   0  0  0  0  0
    6.0249    3.6816    5.0482 H   0  0  0  0  0
    6.6630    2.2450    5.8855 H   0  0  0  0  0
    4.9715    2.7676    6.1409 H   0  0  0  0  0
    6.3128    3.0387    2.9594 H   0  0  0  0  0
    4.5002    0.9908    1.9008 H   0  0  0  0  0
    6.2270    0.5952    1.8651 H   0  0  0  0  0
    5.0202    3.1408    0.6208 H   0  0  0  0  0
    5.3200    1.6470   -0.2910 H   0  0  0  0  0
    7.5398    2.1616   -0.4304 H   0  0  0  0  0
    8.7619    4.5433   -0.6698 H   0  0  0  0  0
    9.4217    6.0804    1.0941 H   0  0  0  0  0
   11.9928    5.2299    1.1814 H   0  0  0  0  0
   11.4820    2.8389    1.2569 H   0  0  0  0  0
   10.7710    1.6911   -1.9321 H   0  0  0  0  0
   16.1388    4.4891    0.2847 H   0  0  0  0  0
   16.8118    1.7462   -3.1472 H   0  0  0  0  0
   15.2717    1.1195   -3.6303 H   0  0  0  0  0
   12.1502    5.6490   -0.9810 H   0  0  0  0  0
    8.9686    4.7481    2.8878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 25  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 15  1  0  0  0
 13 39  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 21 22  1  0  0  0
 21 41  1  0  0  0
 22 23  2  0  0  0
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 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL609775

>  <PubChem CID>
46875348

>  <Formula>
C14H19N7O5

>  <Molecular Weight>
365.350000

>  <IUPAC Name>
(2S,3S,4R)-N-(2-acetamidoethyl)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
-1.700

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(=O)NCCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <Isomeric SMILES>
CC(=O)NCCNC(=O)[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C2N=CN=C3N)O)O

>  <InChI Std. ID>
InChI=1S/C14H19N7O5/c1-6(22)16-2-3-17-13(25)10-8(23)9(24)14(26-10)21-5-20-7-11(15)18-4-19-12(7)21/h4-5,8-10,14,23-24H,2-3H2,1H3,(H,16,22)(H,17,25)(H2,15,18,19)/t8-,9+,10-,14?/m0/s1

>  <InChI Key>
GGOVCSJSAPZKEW-JDSSLJPYSA-N

