
 CHEMBL3679378

 59 63  0  0  0  0  0  0  0  0999 V2000
    0.6678    3.0128   -0.2954 C   0  0  0  0  0
    2.1507    2.6830   -0.4626 C   0  0  0  0  0
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    1.8422    2.1500   -4.8450 C   0  0  0  0  0
    1.4225    2.5387   -6.2377 C   0  0  0  0  0
    0.6008    1.6901   -6.9964 C   0  0  0  0  0
    0.2006    2.0593   -8.2813 C   0  0  0  0  0
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    0.2279    3.6325  -10.0368 F   0  0  0  0  0
    2.5803    4.2783   -2.2851 N   0  0  0  0  0
    3.9021    4.7115   -2.4094 C   0  0  0  0  0
    4.8780    4.1758   -1.6278 N   0  0  0  0  0
    6.1488    4.5893   -1.7940 C   0  0  0  0  0
    6.6251    5.4724   -2.6918 N   0  0  0  0  0
    5.6304    5.9875   -3.4335 C   0  0  0  0  0
    4.2819    5.6839   -3.3551 C   0  0  0  0  0
    3.5644    6.3991   -4.2926 N   0  0  0  0  0
    4.4665    7.1268   -4.9197 C   0  0  0  0  0
    5.7366    6.8772   -4.4690 N   0  0  0  0  0
    6.9571    7.4731   -4.9713 C   0  0  0  0  0
    8.2361    6.6099   -4.9178 C   0  0  0  0  0
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    7.9544    7.4571   -7.0855 C   0  0  0  0  0
    6.7627    7.8480   -6.3616 O   0  0  0  0  0
    8.2647    8.4863   -8.1711 C   0  0  0  0  0
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    9.6129    8.4597   -5.5167 O   0  0  0  0  0
    8.0199    5.2320   -5.2565 O   0  0  0  0  0
    0.2069    2.3828    0.4720 H   0  0  0  0  0
    0.5428    4.0559    0.0179 H   0  0  0  0  0
    2.3220    1.6368   -0.1811 H   0  0  0  0  0
    2.7801    3.3080    0.1784 H   0  0  0  0  0
    3.2863    2.2699   -2.2864 H   0  0  0  0  0
    1.1486    1.1925   -2.5301 H   0  0  0  0  0
   -0.3987    3.7461   -2.0407 H   0  0  0  0  0
   -0.8039    2.0890   -1.6171 H   0  0  0  0  0
    1.8690    1.0576   -4.7510 H   0  0  0  0  0
    2.8506    2.5296   -4.6462 H   0  0  0  0  0
    0.2627    0.7420   -6.5845 H   0  0  0  0  0
   -0.4351    1.4090   -8.8728 H   0  0  0  0  0
    1.7157    5.0933   -8.4858 H   0  0  0  0  0
    2.4284    4.4590   -6.1933 H   0  0  0  0  0
    2.0329    4.5774   -3.0964 H   0  0  0  0  0
    6.8822    4.1399   -1.1295 H   0  0  0  0  0
    4.2606    7.8357   -5.7138 H   0  0  0  0  0
    7.1002    8.4082   -4.4139 H   0  0  0  0  0
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    9.8536    6.6195   -6.4059 H   0  0  0  0  0
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    7.3767    8.6637   -8.7869 H   0  0  0  0  0
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    9.4442    9.1695   -6.1791 H   0  0  0  0  0
    7.6410    4.8190   -4.4540 H   0  0  0  0  0
  1  5  1  0  0  0
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  1 34  1  0  0  0
  1 35  1  0  0  0
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  2 37  1  0  0  0
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  3 38  1  0  0  0
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  4 39  1  0  0  0
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  6  7  1  0  0  0
  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3679378

>  <PubChem CID>
58455963

>  <Formula>
C22H26FN5O5

>  <Molecular Weight>
459.478000

>  <IUPAC Name>
(3R,4S,5R)-2-[6-[[(2S)-2-[(4-fluorophenyl)methoxy]cyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

>  <XlogP>
2.000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC(C(C1)OCC2=CC=C(C=C2)F)NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
C1C[C@@H](C(C1)NC2=NC=NC3=C2N=CN3C4[C@@H]([C@@H]([C@H](O4)CO)O)O)OCC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C22H26FN5O5/c23-13-6-4-12(5-7-13)9-32-15-3-1-2-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h4-7,10-11,14-16,18-19,22,29-31H,1-3,8-9H2,(H,24,25,27)/t14?,15-,16+,18+,19+,22?/m0/s1

>  <InChI Key>
PRXZAKNIYXOOMQ-XCUHZOMWSA-N

