
 CHEMBL3679384

 59 63  0  0  0  0  0  0  0  0999 V2000
   -1.5712    1.2311    0.1212 C   0  0  0  0  0
   -0.4487    2.2519    0.2786 C   0  0  0  0  0
    0.7563    1.6080   -0.4025 C   0  0  0  0  0
    0.6176    0.1346    0.0494 C   0  0  0  0  0
   -0.8913   -0.1343    0.0393 C   0  0  0  0  0
    1.2822   -0.8049   -0.7973 O   0  0  0  0  0
    2.7016   -0.7173   -0.7159 C   0  0  0  0  0
    3.2950   -1.7961   -1.5813 C   0  0  0  0  0
    3.4758   -1.5847   -2.9550 C   0  0  0  0  0
    4.0319   -2.5875   -3.7438 C   0  0  0  0  0
    4.4055   -3.8087   -3.1945 C   0  0  0  0  0
    4.2104   -4.0376   -1.8343 C   0  0  0  0  0
    3.6526   -3.0376   -1.0325 C   0  0  0  0  0
    4.2144   -2.3715   -5.0533 F   0  0  0  0  0
    0.6512    1.6992   -1.8581 N   0  0  0  0  0
    1.3407    2.7081   -2.5200 C   0  0  0  0  0
    1.7495    2.4140   -3.7825 N   0  0  0  0  0
    2.3596    3.3689   -4.5145 C   0  0  0  0  0
    2.6329    4.6403   -4.1632 N   0  0  0  0  0
    2.2431    4.8792   -2.9011 C   0  0  0  0  0
    1.6202    4.0013   -2.0273 C   0  0  0  0  0
    1.3882    4.6225   -0.8141 N   0  0  0  0  0
    1.8260    5.8541   -0.9675 C   0  0  0  0  0
    2.3358    6.0622   -2.2188 N   0  0  0  0  0
    2.8653    7.2944   -2.7624 C   0  0  0  0  0
    2.1552    7.8074   -4.0328 C   0  0  0  0  0
    2.4263    9.2965   -3.9102 C   0  0  0  0  0
    2.1825    9.4975   -2.4090 C   0  0  0  0  0
    2.7836    8.3496   -1.7620 O   0  0  0  0  0
    2.7578   10.7789   -1.8161 C   0  0  0  0  0
    4.1699   10.8354   -2.0216 O   0  0  0  0  0
    3.7769    9.5396   -4.3112 O   0  0  0  0  0
    0.7357    7.6014   -4.0164 O   0  0  0  0  0
   -2.2873    1.2878    0.9465 H   0  0  0  0  0
   -2.1245    1.4220   -0.8060 H   0  0  0  0  0
   -0.2353    2.3973    1.3450 H   0  0  0  0  0
   -0.7347    3.2201   -0.1418 H   0  0  0  0  0
    1.7084    2.0150   -0.0432 H   0  0  0  0  0
    0.9825    0.0224    1.0795 H   0  0  0  0  0
   -1.2070   -0.6704   -0.8628 H   0  0  0  0  0
   -1.1711   -0.7617    0.8928 H   0  0  0  0  0
    3.0279   -0.8441    0.3233 H   0  0  0  0  0
    3.0519    0.2617   -1.0616 H   0  0  0  0  0
    3.1858   -0.6460   -3.4191 H   0  0  0  0  0
    4.8379   -4.5738   -3.8309 H   0  0  0  0  0
    4.4879   -4.9934   -1.3975 H   0  0  0  0  0
    3.4948   -3.2331    0.0262 H   0  0  0  0  0
    0.8026    0.8158   -2.3440 H   0  0  0  0  0
    2.6609    3.0743   -5.5162 H   0  0  0  0  0
    1.7900    6.6302   -0.2125 H   0  0  0  0  0
    3.9338    7.1317   -2.9491 H   0  0  0  0  0
    2.5668    7.3654   -4.9458 H   0  0  0  0  0
    1.7593    9.9197   -4.5135 H   0  0  0  0  0
    1.1078    9.4588   -2.1904 H   0  0  0  0  0
    2.5778   10.8259   -0.7375 H   0  0  0  0  0
    2.3105   11.6592   -2.2868 H   0  0  0  0  0
    4.5406   10.0921   -1.5050 H   0  0  0  0  0
    4.1119   10.3045   -3.7946 H   0  0  0  0  0
    0.5798    6.6690   -4.2623 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
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  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
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
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 12 13  2  0  0  0
 12 46  1  0  0  0
 13 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
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 17 18  1  0  0  0
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 27 28  1  0  0  0
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 27 53  1  0  0  0
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 28 54  1  0  0  0
 30 31  1  0  0  0
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 31 57  1  0  0  0
 32 58  1  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3679384

>  <PubChem CID>
58455974

>  <Formula>
C22H26FN5O5

>  <Molecular Weight>
459.478000

>  <IUPAC Name>
(2R,3R,4S,5R)-2-[6-[[(2R)-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=CN3[C@H]4[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-/m1/s1

>  <InChI Key>
CYHRDMKKFSGMNK-HFALVTKESA-N

