
 CHEMBL2413111

 59 63  0  0  0  0  0  0  0  0999 V2000
    0.9725    6.4260   -1.8459 C   0  0  0  0  0
    0.4379    6.2245   -0.4415 C   0  0  0  0  0
    1.5134    6.1139    0.5233 N   0  0  0  0  0
    1.9464    4.8969    1.0043 C   0  0  0  0  0
    1.4640    3.8223    0.6493 O   0  0  0  0  0
    3.0514    4.9953    2.0649 C   0  0  0  0  0
    3.2060    3.6953    2.8695 C   0  0  0  0  0
    4.5983    3.8885    3.4336 C   0  0  0  0  0
    5.3022    4.4352    2.1789 C   0  0  0  0  0
    4.3505    5.3273    1.5331 O   0  0  0  0  0
    6.5622    5.1063    2.4266 N   0  0  0  0  0
    6.9623    6.3411    1.9963 C   0  0  0  0  0
    8.2101    6.6038    2.3378 N   0  0  0  0  0
    8.6399    5.4783    3.0140 C   0  0  0  0  0
    7.6207    4.5431    3.0877 C   0  0  0  0  0
    7.6615    3.3402    3.6833 N   0  0  0  0  0
    8.8706    3.1129    4.2296 C   0  0  0  0  0
    9.9433    3.9294    4.2459 N   0  0  0  0  0
    9.8634    5.1373    3.6249 C   0  0  0  0  0
   10.9847    5.9727    3.5866 N   0  0  0  0  0
   11.6965    6.0663    4.8608 C   0  0  0  0  0
   12.9526    6.9452    4.7094 C   0  0  0  0  0
   12.6072    8.2635    4.1581 N   0  0  0  0  0
   13.2670    8.7169    3.0161 C   0  0  0  0  0
   13.5446    7.8910    1.8951 C   0  0  0  0  0
   14.1880    8.3387    0.7127 C   0  0  0  0  0
   14.5917    9.6753    0.5683 C   0  0  0  0  0
   14.3120   10.5589    1.6192 C   0  0  0  0  0
   14.5205   11.8759    1.7629 N   0  0  0  0  0
   14.0318   12.2092    3.0117 O   0  0  0  0  0
   13.5056   11.1119    3.6688 N   0  0  0  0  0
   13.6537   10.0767    2.8298 C   0  0  0  0  0
   15.2437   10.1485   -0.6179 N   0  0  0  0  0
   16.2926   10.7901   -0.4805 O   0  0  0  0  0
   14.7387    9.8205   -1.6994 O   0  0  0  0  0
    4.5373    4.8404    4.5048 O   0  0  0  0  0
    3.2314    2.5073    2.0703 O   0  0  0  0  0
    0.1474    6.5029   -2.5608 H   0  0  0  0  0
    1.6140    5.5916   -2.1471 H   0  0  0  0  0
    1.5654    7.3443   -1.9069 H   0  0  0  0  0
   -0.1906    5.3283   -0.4058 H   0  0  0  0  0
   -0.1776    7.0799   -0.1448 H   0  0  0  0  0
    2.0239    6.9509    0.7787 H   0  0  0  0  0
    2.7807    5.8114    2.7477 H   0  0  0  0  0
    2.4255    3.5943    3.6298 H   0  0  0  0  0
    5.0413    2.9594    3.8042 H   0  0  0  0  0
    5.5167    3.6316    1.4626 H   0  0  0  0  0
    6.3138    7.0031    1.4358 H   0  0  0  0  0
    8.9994    2.1531    4.7221 H   0  0  0  0  0
   10.7249    6.8960    3.2302 H   0  0  0  0  0
   12.0124    5.0786    5.2170 H   0  0  0  0  0
   11.0362    6.5093    5.6172 H   0  0  0  0  0
   13.6961    6.4174    4.1007 H   0  0  0  0  0
   13.4096    7.0872    5.6959 H   0  0  0  0  0
   12.5342    8.9961    4.8664 H   0  0  0  0  0
   13.2287    6.8456    1.9223 H   0  0  0  0  0
   14.3596    7.6251   -0.0935 H   0  0  0  0  0
    5.4083    4.8252    4.9454 H   0  0  0  0  0
    2.4369    2.5302    1.4902 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  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 44  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 45  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 46  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 47  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
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 14 19  1  0  0  0
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 30 31  1  0  0  0
 31 32  2  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 36 58  1  0  0  0
 37 59  1  0  0  0
M  CHG  2  33   1  35  -1
M  END

>  <Chemical Name>
CHEMBL2413111

>  <PubChem CID>
73352175

>  <Formula>
C20H22N10O7

>  <Molecular Weight>
514.459000

>  <IUPAC Name>
(2S,3S,4R,5R)-N-ethyl-3,4-dihydroxy-5-[6-[2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]ethylamino]purin-9-yl]oxolane-2-carboxamide

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
14

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NCCNC4=CC=C(C5=NON=C45)[N+](=O)[O-])O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NCCNC4=CC=C(C5=NON=C45)[N+](=O)[O-])O)O

>  <InChI Std. ID>
InChI=1S/C20H22N10O7/c1-2-21-19(33)16-14(31)15(32)20(36-16)29-8-26-13-17(24-7-25-18(13)29)23-6-5-22-9-3-4-10(30(34)35)12-11(9)27-37-28-12/h3-4,7-8,14-16,20,22,31-32H,2,5-6H2,1H3,(H,21,33)(H,23,24,25)/t14-,15+,16-,20+/m0/s1

>  <InChI Key>
AGHBSDMIMVOTOO-KSVNGYGVSA-N

