
 CHEMBL54505

 63 67  0  0  0  0  0  0  0  0999 V2000
    1.1043   -0.3547   -1.2256 C   0  0  0  0  0
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    1.6431    0.2961    2.7926 C   0  0  0  0  0
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   -1.6399   -0.7410    6.4076 C   0  0  0  0  0
    1.0769   -0.6493   -2.2803 H   0  0  0  0  0
    0.3267    0.3953   -1.0545 H   0  0  0  0  0
    0.8642   -1.2561   -0.6532 H   0  0  0  0  0
    2.7309    0.9800   -1.5933 H   0  0  0  0  0
    2.1908    1.7109    0.6521 H   0  0  0  0  0
    4.5349    0.7790    1.6841 H   0  0  0  0  0
    4.5462   -1.3939    0.6256 H   0  0  0  0  0
    5.2713   -0.9984   -2.7949 H   0  0  0  0  0
    8.8535    0.2218    2.4195 H   0  0  0  0  0
    9.9889   -0.7082   -2.6362 H   0  0  0  0  0
   11.8685    0.0595   -0.4093 H   0  0  0  0  0
   12.6391   -1.8170   -2.1884 H   0  0  0  0  0
   13.7001   -0.4658   -1.7694 H   0  0  0  0  0
   13.7098   -0.0289   -4.0300 H   0  0  0  0  0
   12.2107   -0.9124   -4.3199 H   0  0  0  0  0
   12.4385    1.9353   -4.0720 H   0  0  0  0  0
   10.9566    0.9810   -4.1563 H   0  0  0  0  0
   12.4282    1.9833   -1.7150 H   0  0  0  0  0
   10.6798    1.9307   -1.9927 H   0  0  0  0  0
    5.5784    2.0391    0.2281 H   0  0  0  0  0
    1.8912   -1.1423    1.3216 H   0  0  0  0  0
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   -1.8776    0.3149    6.2398 H   0  0  0  0  0
   -1.3319   -0.8493    7.4524 H   0  0  0  0  0
   -2.5570   -1.3135    6.2356 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  6  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 40  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
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 28 29  2  0  0  0
 28 33  1  0  0  0
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 29 32  1  0  0  0
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 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL54505

>  <PubChem CID>
11080871

>  <Formula>
C24H30N6O3

>  <Molecular Weight>
450.543000

>  <IUPAC Name>
N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-3,4-dimethylbenzamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1C(C(C(O1)N2C=NC3=C2N=CN=C3NC4CCCC4)O)NC(=O)C5=CC(=C(C=C5)C)C

>  <Isomeric SMILES>
C[C@@H]1[C@@H]([C@H]([C@@H](O1)N2C=NC3=C2N=CN=C3NC4CCCC4)O)NC(=O)C5=CC(=C(C=C5)C)C

>  <InChI Std. ID>
InChI=1S/C24H30N6O3/c1-13-8-9-16(10-14(13)2)23(32)29-18-15(3)33-24(20(18)31)30-12-27-19-21(25-11-26-22(19)30)28-17-6-4-5-7-17/h8-12,15,17-18,20,24,31H,4-7H2,1-3H3,(H,29,32)(H,25,26,28)/t15-,18+,20-,24-/m1/s1

>  <InChI Key>
ANEWOVOUCFPRTN-XGFUBRKBSA-N

