
 CHEMBL383548

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.7736   -1.7028   -1.4966 C   0  0  0  0  0
    2.8635   -0.4914   -1.4393 C   0  0  0  0  0
    3.6057    0.7406   -1.5988 N   0  0  0  0  0
    2.9531    1.9442   -1.7766 C   0  0  0  0  0
    1.7350    2.0527   -1.8923 O   0  0  0  0  0
    3.9030    3.1378   -1.8936 C   0  0  0  0  0
    3.1803    4.4912   -1.8172 C   0  0  0  0  0
    4.3155    5.3997   -1.3729 C   0  0  0  0  0
    5.0013    4.4694   -0.3514 C   0  0  0  0  0
    4.9295    3.1265   -0.8849 O   0  0  0  0  0
    6.3712    4.7596    0.0063 N   0  0  0  0  0
    7.4340    4.9593   -0.8366 C   0  0  0  0  0
    8.5560    5.1818   -0.1801 N   0  0  0  0  0
    8.2140    5.0500    1.1486 C   0  0  0  0  0
    6.8576    4.7955    1.2850 C   0  0  0  0  0
    6.1850    4.6040    2.4313 N   0  0  0  0  0
    7.0090    4.6687    3.4960 C   0  0  0  0  0
    8.3348    4.9110    3.5086 N   0  0  0  0  0
    8.9646    5.1090    2.3309 C   0  0  0  0  0
   10.3343    5.3784    2.2354 N   0  0  0  0  0
   11.2269    5.3815    3.2841 C   0  0  0  0  0
   10.9858    5.0982    4.4539 O   0  0  0  0  0
   12.6292    5.7962    2.8700 C   0  0  0  0  0
   13.3932    4.6992    2.1631 C   0  0  0  0  0
   13.4133    4.5593    0.7649 C   0  0  0  0  0
   14.1370    3.5293    0.1587 C   0  0  0  0  0
   14.8437    2.6258    0.9464 C   0  0  0  0  0
   14.8262    2.7354    2.3336 C   0  0  0  0  0
   14.1002    3.7634    2.9392 C   0  0  0  0  0
   15.7433    1.3637    0.1996 Cl  0  0  0  0  0
   12.5515    5.6416   -0.2708 Cl  0  0  0  0  0
    5.1181    5.6959   -2.5211 O   0  0  0  0  0
    2.1586    4.5428   -0.8179 O   0  0  0  0  0
    3.1878   -2.6250   -1.4352 H   0  0  0  0  0
    4.4867   -1.6942   -0.6658 H   0  0  0  0  0
    4.3476   -1.7204   -2.4291 H   0  0  0  0  0
    2.3377   -0.4503   -0.4797 H   0  0  0  0  0
    2.1094   -0.5468   -2.2323 H   0  0  0  0  0
    4.5436    0.8023   -1.2118 H   0  0  0  0  0
    4.4181    3.0483   -2.8583 H   0  0  0  0  0
    2.7418    4.7706   -2.7807 H   0  0  0  0  0
    3.9839    6.3359   -0.9112 H   0  0  0  0  0
    4.4086    4.4667    0.5727 H   0  0  0  0  0
    7.3432    4.9286   -1.9151 H   0  0  0  0  0
    6.5505    4.5047    4.4674 H   0  0  0  0  0
   10.6710    5.5361    1.2903 H   0  0  0  0  0
   13.1746    6.0926    3.7763 H   0  0  0  0  0
   12.5795    6.7110    2.2690 H   0  0  0  0  0
   14.1498    3.4321   -0.9237 H   0  0  0  0  0
   15.3727    2.0256    2.9500 H   0  0  0  0  0
   14.0885    3.8312    4.0271 H   0  0  0  0  0
    5.1962    6.6662   -2.5843 H   0  0  0  0  0
    1.4936    3.8598   -1.0583 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  1  0  0  0
  3 39  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 40  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 43  1  0  0  0
 11 15  1  0  0  0
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 12 13  2  0  0  0
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 19 20  1  0  0  0
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 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL383548

>  <PubChem CID>
10577168

>  <Formula>
C20H20Cl2N6O5

>  <Molecular Weight>
495.317000

>  <IUPAC Name>
(2S,3S,4R,5R)-5-[6-[[2-(2,4-dichlorophenyl)acetyl]amino]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCNC(=O)C1C(C(C(O1)N2C=NC3=C2N=CN=C3NC(=O)CC4=C(C=C(C=C4)Cl)Cl)O)O

>  <Isomeric SMILES>
CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NC(=O)CC4=C(C=C(C=C4)Cl)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C20H20Cl2N6O5/c1-2-23-19(32)16-14(30)15(31)20(33-16)28-8-26-13-17(24-7-25-18(13)28)27-12(29)5-9-3-4-10(21)6-11(9)22/h3-4,6-8,14-16,20,30-31H,2,5H2,1H3,(H,23,32)(H,24,25,27,29)/t14-,15+,16-,20+/m0/s1

>  <InChI Key>
AYIOONPUFNVWIY-KSVNGYGVSA-N

