
 CHEMBL3679377

 59 63  0  0  0  0  0  0  0  0999 V2000
    2.5132    0.8210    1.0509 C   0  0  0  0  0
    1.1812    1.4200    0.6024 C   0  0  0  0  0
    1.5699    2.6567   -0.2026 C   0  0  0  0  0
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    3.9303    6.2220   -1.1648 C   0  0  0  0  0
    4.5903    5.7676   -2.3146 C   0  0  0  0  0
    5.4352    6.6223   -3.0157 C   0  0  0  0  0
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    6.0572    6.1830   -4.1168 F   0  0  0  0  0
    2.0418    2.2765   -1.5233 N   0  0  0  0  0
    1.1888    2.2923   -2.6114 C   0  0  0  0  0
   -0.1602    2.3490   -2.4610 N   0  0  0  0  0
   -0.9375    2.3004   -3.5670 C   0  0  0  0  0
   -0.5599    2.1856   -4.8587 N   0  0  0  0  0
    0.7781    2.1319   -4.9544 C   0  0  0  0  0
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    2.9879    2.1713   -4.4053 N   0  0  0  0  0
    2.8515    2.0168   -5.7046 C   0  0  0  0  0
    1.5350    1.9496   -6.0787 N   0  0  0  0  0
    1.0248    1.6641   -7.4008 C   0  0  0  0  0
    0.6174    2.8987   -8.2279 C   0  0  0  0  0
    0.9405    2.4123   -9.6339 C   0  0  0  0  0
    2.2550    1.6646   -9.3782 C   0  0  0  0  0
    2.0396    0.9388   -8.1483 O   0  0  0  0  0
    2.6986    0.6925  -10.4649 C   0  0  0  0  0
    1.6751   -0.2677  -10.7325 O   0  0  0  0  0
   -0.1241    1.5642  -10.0719 O   0  0  0  0  0
    1.4122    4.0596   -7.9560 O   0  0  0  0  0
    2.4214    0.3124    2.0157 H   0  0  0  0  0
    2.8585    0.0781    0.3215 H   0  0  0  0  0
    0.6026    1.7188    1.4844 H   0  0  0  0  0
    0.5832    0.6992    0.0354 H   0  0  0  0  0
    0.7533    3.3853   -0.2603 H   0  0  0  0  0
    2.3423    3.7411    1.5249 H   0  0  0  0  0
    4.3757    1.7810    0.4697 H   0  0  0  0  0
    3.8871    2.1293    2.1225 H   0  0  0  0  0
    2.6102    5.8207    0.4843 H   0  0  0  0  0
    2.1025    5.1487   -1.0820 H   0  0  0  0  0
    4.4514    4.7500   -2.6721 H   0  0  0  0  0
    6.2954    8.5828   -3.1644 H   0  0  0  0  0
    5.1330    9.4216   -1.1238 H   0  0  0  0  0
    3.6280    7.9278    0.1389 H   0  0  0  0  0
    3.0011    2.5279   -1.7603 H   0  0  0  0  0
   -2.0077    2.3577   -3.3893 H   0  0  0  0  0
    3.6652    1.9264   -6.4133 H   0  0  0  0  0
    0.1806    0.9725   -7.2947 H   0  0  0  0  0
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    1.0728    3.2187  -10.3616 H   0  0  0  0  0
    3.0674    2.3767   -9.1888 H   0  0  0  0  0
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    1.5870   -0.7931   -9.9117 H   0  0  0  0  0
    0.2565    0.9115  -10.6993 H   0  0  0  0  0
    1.0640    4.4661   -7.1397 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  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 15  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  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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  7 43  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3679377

>  <PubChem CID>
58455968

>  <Formula>
C22H26FN5O5

>  <Molecular Weight>
459.478000

>  <IUPAC Name>
(3R,4S,5R)-2-[6-[[(2S)-2-[(3-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(=CC=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(=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C22H26FN5O5/c23-13-4-1-3-12(7-13)9-32-15-6-2-5-14(15)27-20-17-21(25-10-24-20)28(11-26-17)22-19(31)18(30)16(8-29)33-22/h1,3-4,7,10-11,14-16,18-19,22,29-31H,2,5-6,8-9H2,(H,24,25,27)/t14?,15-,16+,18+,19+,22?/m0/s1

>  <InChI Key>
CYHRDMKKFSGMNK-XCUHZOMWSA-N

