
 CHEMBL344187

 49 53  0  0  0  0  0  0  0  0999 V2000
    1.8334    0.0950    0.7025 C   0  0  0  0  0
    2.7692   -0.9987    0.2257 C   0  0  0  0  0
    1.9154   -2.1436    0.1303 N   0  0  0  0  0
    0.5905   -1.7816   -0.0300 C   0  0  0  0  0
   -0.3375   -2.5550   -0.1946 O   0  0  0  0  0
    0.4979   -0.2505    0.0376 C   0  0  0  0  0
    0.3123    0.3573   -1.3502 C   0  0  0  0  0
   -1.1997    0.2800   -1.5015 C   0  0  0  0  0
   -1.6899    0.5675   -0.0686 C   0  0  0  0  0
   -0.6080    0.2026    0.8265 O   0  0  0  0  0
   -2.0908    1.9113    0.2981 N   0  0  0  0  0
   -2.9521    2.1984    1.3310 C   0  0  0  0  0
   -3.0490    3.4926    1.5551 N   0  0  0  0  0
   -2.1957    4.0734    0.6412 C   0  0  0  0  0
   -1.6241    3.1084   -0.1746 C   0  0  0  0  0
   -0.7812    3.3156   -1.2021 N   0  0  0  0  0
   -0.4948    4.6247   -1.3395 C   0  0  0  0  0
   -0.9484    5.6559   -0.6066 N   0  0  0  0  0
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   -2.2728    6.4617    1.2089 N   0  0  0  0  0
   -2.1700    7.7814    0.6231 C   0  0  0  0  0
   -2.7487    8.8048    1.5694 C   0  0  0  0  0
   -4.0144    9.3609    1.3319 C   0  0  0  0  0
   -4.5356   10.3147    2.2075 C   0  0  0  0  0
   -3.8095   10.7193    3.3275 C   0  0  0  0  0
   -2.5560   10.1611    3.5773 C   0  0  0  0  0
   -2.0300    9.2068    2.7059 C   0  0  0  0  0
   -6.4070   11.1403    1.8358 I   0  0  0  0  0
   -1.6961    1.0962   -2.5546 O   0  0  0  0  0
    1.0084   -0.2772   -2.4129 O   0  0  0  0  0
    2.1979    1.0982    0.4580 H   0  0  0  0  0
    1.7262    0.0514    1.7946 H   0  0  0  0  0
    3.1833   -0.7874   -0.7645 H   0  0  0  0  0
    3.5825   -1.1966    0.9288 H   0  0  0  0  0
    2.2129   -3.1029   -0.0020 H   0  0  0  0  0
    0.6504    1.3955   -1.3529 H   0  0  0  0  0
   -1.4759   -0.7458   -1.7745 H   0  0  0  0  0
   -2.5453   -0.0831    0.1525 H   0  0  0  0  0
   -3.4587    1.4252    1.8963 H   0  0  0  0  0
    0.1901    4.8820   -2.1427 H   0  0  0  0  0
   -3.1465    6.2302    1.6737 H   0  0  0  0  0
   -2.6967    7.8264   -0.3390 H   0  0  0  0  0
   -1.1217    8.0466    0.4320 H   0  0  0  0  0
   -4.5846    9.0475    0.4601 H   0  0  0  0  0
   -4.2071   11.4621    4.0141 H   0  0  0  0  0
   -1.9886   10.4675    4.4527 H   0  0  0  0  0
   -1.0544    8.7701    2.9130 H   0  0  0  0  0
   -1.4000    2.0155   -2.3853 H   0  0  0  0  0
    0.5524   -0.0221   -3.2385 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  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
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
  9 38  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 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
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 17 40  1  0  0  0
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 19 20  1  0  0  0
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 21 22  1  0  0  0
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 21 43  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 44  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 45  1  0  0  0
 26 27  2  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
 29 48  1  0  0  0
 30 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL344187

>  <PubChem CID>
11027743

>  <Formula>
C19H19IN6O4

>  <Molecular Weight>
522.303000

>  <IUPAC Name>
(2R,3R,4S,5S)-3,4-dihydroxy-2-[6-[(3-iodophenyl)methylamino]purin-9-yl]-1-oxa-7-azaspiro[4.4]nonan-6-one

>  <XlogP>
0.3

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CNC(=O)C12C(C(C(O2)N3C=NC4=C3N=CN=C4NCC5=CC(=CC=C5)I)O)O

>  <Isomeric SMILES>
C1CNC(=O)[C@@]12[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N=CN=C4NCC5=CC(=CC=C5)I)O)O

>  <InChI Std. ID>
InChI=1S/C19H19IN6O4/c20-11-3-1-2-10(6-11)7-22-15-12-16(24-8-23-15)26(9-25-12)17-13(27)14(28)19(30-17)4-5-21-18(19)29/h1-3,6,8-9,13-14,17,27-28H,4-5,7H2,(H,21,29)(H,22,23,24)/t13-,14+,17-,19+/m1/s1

>  <InChI Key>
GFHAZFGYXHKHAK-AHMDFLBRSA-N

