
 CHEMBL610112

 66 70  0  0  0  0  0  0  0  0999 V2000
    0.1805    1.9715    0.6818 C   0  0  0  0  0
    1.3660    1.0292    0.5694 C   0  0  0  0  0
    2.5851    1.7368    0.2329 N   0  0  0  0  0
    3.2916    2.4408    1.1881 C   0  0  0  0  0
    2.9697    2.4494    2.3740 O   0  0  0  0  0
    4.5266    3.1915    0.6665 C   0  0  0  0  0
    4.2566    4.0672   -0.5584 C   0  0  0  0  0
    5.4745    4.9796   -0.5511 C   0  0  0  0  0
    5.6349    5.2250    0.9612 C   0  0  0  0  0
    5.0986    4.0749    1.6469 O   0  0  0  0  0
    6.9713    5.4780    1.4456 N   0  0  0  0  0
    7.4144    6.6480    2.0053 C   0  0  0  0  0
    8.6872    6.5831    2.3399 N   0  0  0  0  0
    9.0814    5.3120    1.9804 C   0  0  0  0  0
    8.0238    4.6031    1.4394 C   0  0  0  0  0
    8.0440    3.3456    0.9588 N   0  0  0  0  0
    9.2726    2.8028    1.0786 C   0  0  0  0  0
   10.4006    3.3819    1.5426 N   0  0  0  0  0
   10.3162    4.6543    2.0148 C   0  0  0  0  0
   11.4306    5.3298    2.5090 N   0  0  0  0  0
   12.7519    4.9905    2.4433 C   0  0  0  0  0
   13.5626    5.7383    2.9849 O   0  0  0  0  0
   13.0491    3.8691    1.7158 N   0  0  0  0  0
   14.3119    3.3629    1.3604 C   0  0  0  0  0
   15.5184    3.9295    1.7733 C   0  0  0  0  0
   16.7372    3.3587    1.3938 C   0  0  0  0  0
   16.7564    2.2181    0.5936 C   0  0  0  0  0
   15.5635    1.6652    0.1408 C   0  0  0  0  0
   14.3445    2.2305    0.5342 C   0  0  0  0  0
   18.0009    1.6195    0.2399 N   0  0  0  0  0
   18.8216    2.2626   -1.0980 S   0  0  0  0  0
   18.4686    3.6556   -1.2888 O   0  0  0  0  0
   20.2055    1.8662   -0.9393 O   0  0  0  0  0
   18.3471    1.4849   -2.5722 C   0  0  0  0  0
   17.4317    0.5067   -2.6456 N   0  0  0  0  0
   17.4027    0.1363   -3.9833 O   0  0  0  0  0
   18.2958    0.8880   -4.6845 C   0  0  0  0  0
   18.9200    1.7646   -3.8332 C   0  0  0  0  0
   18.4113    0.6039   -6.1263 C   0  0  0  0  0
    6.5536    4.3060   -1.2050 O   0  0  0  0  0
    3.0722    4.8617   -0.4411 O   0  0  0  0  0
   -0.7329    1.4100    0.8993 H   0  0  0  0  0
    0.0316    2.5256   -0.2509 H   0  0  0  0  0
    0.3292    2.7039    1.4821 H   0  0  0  0  0
    1.1908    0.2950   -0.2231 H   0  0  0  0  0
    1.5127    0.4917    1.5120 H   0  0  0  0  0
    2.7615    1.9037   -0.7493 H   0  0  0  0  0
    5.2899    2.4358    0.4423 H   0  0  0  0  0
    4.1814    3.4731   -1.4747 H   0  0  0  0  0
    5.3084    5.9219   -1.0826 H   0  0  0  0  0
    5.0054    6.0725    1.2608 H   0  0  0  0  0
    6.7767    7.5134    2.1419 H   0  0  0  0  0
    9.3696    1.7708    0.7509 H   0  0  0  0  0
   11.2567    6.2355    2.9296 H   0  0  0  0  0
   12.2348    3.3586    1.3888 H   0  0  0  0  0
   15.5474    4.8160    2.3990 H   0  0  0  0  0
   17.6609    3.8216    1.7296 H   0  0  0  0  0
   15.5682    0.7826   -0.4931 H   0  0  0  0  0
   13.4217    1.7751    0.1837 H   0  0  0  0  0
   18.6625    1.5698    1.0150 H   0  0  0  0  0
   19.6877    2.4869   -4.0694 H   0  0  0  0  0
   18.7973    1.4750   -6.6651 H   0  0  0  0  0
   17.4383    0.3452   -6.5549 H   0  0  0  0  0
   19.0962   -0.2328   -6.2950 H   0  0  0  0  0
    7.0139    3.7204   -0.5679 H   0  0  0  0  0
    2.7958    4.9114    0.4943 H   0  0  0  0  0
  1  2  1  0  0  0
  1 42  1  0  0  0
  1 43  1  0  0  0
  1 44  1  0  0  0
  2  3  1  0  0  0
  2 45  1  0  0  0
  2 46  1  0  0  0
  3  4  1  0  0  0
  3 47  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 48  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 49  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 51  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 52  1  0  0  0
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 14 19  1  0  0  0
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 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
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 26 27  2  0  0  0
 26 57  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 30 31  1  0  0  0
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 31 34  1  0  0  0
 31 33  2  0  0  0
 31 32  2  0  0  0
 34 38  1  0  0  0
 34 35  2  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 37 39  1  0  0  0
 38 61  1  0  0  0
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 40 65  1  0  0  0
 41 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL610112

>  <PubChem CID>
46875883

>  <Formula>
C23H25N9O8S

>  <Molecular Weight>
587.568000

>  <IUPAC Name>
(2S,3S,4R)-N-ethyl-3,4-dihydroxy-5-[6-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfonylamino]phenyl]carbamoylamino]purin-9-yl]oxolane-2-carboxamide

>  <XlogP>
-0.6

>  <Hydrogen Bond Donors>
6

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NC(=O)NC4=CC=C(C=C4)NS(=O)(=O)C5=NOC(=C5)C)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H](C(O1)N2C=NC3=C2N=CN=C3NC(=O)NC4=CC=C(C=C4)NS(=O)(=O)C5=NOC(=C5)C)O)O

>  <InChI Std. ID>
InChI=1S/C23H25N9O8S/c1-3-24-21(35)18-16(33)17(34)22(39-18)32-10-27-15-19(25-9-26-20(15)32)29-23(36)28-12-4-6-13(7-5-12)31-41(37,38)14-8-11(2)40-30-14/h4-10,16-18,22,31,33-34H,3H2,1-2H3,(H,24,35)(H2,25,26,28,29,36)/t16-,17+,18-,22?/m0/s1

>  <InChI Key>
CYIFVQMMHGFZCJ-OFRRTHGGSA-N

