
 CHEMBL3674592

 62 66  0  0  0  0  0  0  0  0999 V2000
    1.6686   -1.6935    1.8694 C   0  0  0  0  0
    1.7792   -0.2022    1.9830 C   0  0  0  0  0
    2.7709    0.5010    1.2868 C   0  0  0  0  0
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    0.9965    1.8883    2.9264 C   0  0  0  0  0
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    3.9885    2.6062    0.6524 C   0  0  0  0  0
    3.7303    4.0088    0.5604 O   0  0  0  0  0
    4.7284    4.7101   -0.1923 C   0  0  0  0  0
    4.1805    6.1152   -0.4903 C   0  0  0  0  0
    4.9353    7.0873    0.4155 C   0  0  0  0  0
    5.6927    6.2212    1.4078 C   0  0  0  0  0
    6.0133    4.9438    0.6328 C   0  0  0  0  0
    7.1613    5.1028   -0.2586 N   0  0  0  0  0
    8.4147    5.1722    0.3517 C   0  0  0  0  0
    8.6443    4.5731    1.5504 N   0  0  0  0  0
    9.8663    4.6773    2.1112 C   0  0  0  0  0
   10.9513    5.3167    1.6318 N   0  0  0  0  0
   10.6770    5.8991    0.4536 C   0  0  0  0  0
    9.4815    5.8727   -0.2415 C   0  0  0  0  0
    9.5833    6.5860   -1.4184 N   0  0  0  0  0
   10.8252    7.0268   -1.4365 C   0  0  0  0  0
   11.5233    6.6417   -0.3234 N   0  0  0  0  0
   12.8819    6.9885    0.0324 C   0  0  0  0  0
   13.8007    5.8005    0.3837 C   0  0  0  0  0
   15.1527    6.3955    0.0329 C   0  0  0  0  0
   14.8064    7.1141   -1.2778 C   0  0  0  0  0
   13.5078    7.7158   -1.0613 O   0  0  0  0  0
   15.7974    8.1842   -1.7221 C   0  0  0  0  0
   15.9450    9.1827   -0.7114 O   0  0  0  0  0
   15.5378    7.2780    1.0901 O   0  0  0  0  0
   13.5795    4.6462   -0.4375 O   0  0  0  0  0
    2.3974   -2.0974    1.1589 H   0  0  0  0  0
    0.6701   -1.9727    1.5184 H   0  0  0  0  0
    1.8528   -2.1593    2.8427 H   0  0  0  0  0
    3.4710   -0.0425    0.6548 H   0  0  0  0  0
    2.0588    3.6599    2.3430 H   0  0  0  0  0
    0.3076    2.4311    3.5678 H   0  0  0  0  0
    0.1164   -0.0232    3.3533 H   0  0  0  0  0
    4.0694    2.1923   -0.3595 H   0  0  0  0  0
    4.9226    2.4261    1.1934 H   0  0  0  0  0
    4.9129    4.1738   -1.1313 H   0  0  0  0  0
    3.1012    6.1795   -0.3132 H   0  0  0  0  0
    4.3624    6.3862   -1.5365 H   0  0  0  0  0
    5.6385    7.6812   -0.1804 H   0  0  0  0  0
    4.2614    7.7868    0.9197 H   0  0  0  0  0
    6.5737    6.7346    1.8045 H   0  0  0  0  0
    5.0384    5.9804    2.2550 H   0  0  0  0  0
    6.1892    4.1204    1.3311 H   0  0  0  0  0
    7.0844    5.8150   -0.9833 H   0  0  0  0  0
    9.9871    4.1831    3.0713 H   0  0  0  0  0
   11.2640    7.6303   -2.2219 H   0  0  0  0  0
   12.8201    7.6925    0.8717 H   0  0  0  0  0
   13.7182    5.5085    1.4356 H   0  0  0  0  0
   15.9407    5.6506   -0.1119 H   0  0  0  0  0
   14.6856    6.3853   -2.0891 H   0  0  0  0  0
   15.4517    8.6836   -2.6329 H   0  0  0  0  0
   16.7815    7.7459   -1.9118 H   0  0  0  0  0
   15.0753    9.6261   -0.6502 H   0  0  0  0  0
   16.0740    8.0017    0.6989 H   0  0  0  0  0
   12.7945    4.1905   -0.0757 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
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 12 13  1  0  0  0
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 24 25  1  0  0  0
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 27 28  1  0  0  0
 27 32  1  0  0  0
 27 56  1  0  0  0
 28 29  1  0  0  0
 28 30  1  0  0  0
 28 57  1  0  0  0
 30 31  1  0  0  0
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 31 60  1  0  0  0
 32 61  1  0  0  0
 33 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3674592

>  <PubChem CID>
58455977

>  <Formula>
C23H29N5O5

>  <Molecular Weight>
455.515000

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

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC(=CC=C1)COC2CCCC2NC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
CC1=CC(=CC=C1)CO[C@H]2CCCC2NC3=NC=NC4=C3N=CN4C5[C@@H]([C@@H]([C@H](O5)CO)O)O

>  <InChI Std. ID>
InChI=1S/C23H29N5O5/c1-13-4-2-5-14(8-13)10-32-16-7-3-6-15(16)27-21-18-22(25-11-24-21)28(12-26-18)23-20(31)19(30)17(9-29)33-23/h2,4-5,8,11-12,15-17,19-20,23,29-31H,3,6-7,9-10H2,1H3,(H,24,25,27)/t15?,16-,17+,19+,20+,23?/m0/s1

>  <InChI Key>
UAVGEMJRCCWMEI-UNYIAIFGSA-N

