
 CHEMBL608748

 59 63  0  0  0  0  0  0  0  0999 V2000
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    0.1742    2.6914   -0.5081 C   0  0  0  0  0
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    1.8489   -5.8512   -3.0145 O   0  0  0  0  0
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    4.8476   -1.6825   -5.2069 C   0  0  0  0  0
    4.2497   -1.1967   -4.1439 N   0  0  0  0  0
    5.1122   -3.7370   -6.6120 C   0  0  0  0  0
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    4.0383   -4.2022   -7.4592 O   0  0  0  0  0
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    3.6365   -7.5648   -8.9371 O   0  0  0  0  0
    6.3467   -5.7773   -8.5154 O   0  0  0  0  0
    5.8113   -5.5050   -4.9494 O   0  0  0  0  0
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   -1.4043    3.9823   -1.2135 H   0  0  0  0  0
   -1.2139    2.2447   -2.9285 H   0  0  0  0  0
   -2.8138    2.1629   -2.1952 H   0  0  0  0  0
   -1.7973   -0.0934   -2.4867 H   0  0  0  0  0
   -2.1463    0.2625   -0.7965 H   0  0  0  0  0
    0.5702    0.5128   -2.1781 H   0  0  0  0  0
   -0.1044   -1.8266   -1.7409 H   0  0  0  0  0
   -0.4571   -1.4390   -0.0626 H   0  0  0  0  0
    1.6896   -2.4705   -0.0514 H   0  0  0  0  0
    3.2316   -0.6277    0.7211 H   0  0  0  0  0
    1.6586   -0.7067    1.5052 H   0  0  0  0  0
    2.5296    1.2808   -0.6367 H   0  0  0  0  0
    2.1796    1.6072    1.0552 H   0  0  0  0  0
   -0.1815    0.9924    0.7499 H   0  0  0  0  0
    0.4404    3.3352    0.3388 H   0  0  0  0  0
    0.8227    2.9815   -1.3444 H   0  0  0  0  0
    2.8978   -0.5527   -1.9613 H   0  0  0  0  0
    1.6087   -3.8996   -1.6468 H   0  0  0  0  0
    5.5152   -1.1240   -5.8815 H   0  0  0  0  0
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    6.0452   -4.9653   -8.9606 H   0  0  0  0  0
    4.8506   -5.5995   -4.7734 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
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  9 10  1  0  0  0
  9 45  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL608748

>  <PubChem CID>
46876693

>  <Formula>
C20H29N5O5

>  <Molecular Weight>
419.482000

>  <IUPAC Name>
6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one

>  <XlogP>
1.0

>  <Hydrogen Bond Donors>
5

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC2CC(CCC2C1)NC3=C4C(=NC(=O)N3)N(C=N4)C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
C1CCC2CC(CCC2C1)NC3=C4C(=NC(=O)N3)N(C=N4)C5[C@@H]([C@@H]([C@H](O5)CO)O)O

>  <InChI Std. ID>
InChI=1S/C20H29N5O5/c26-8-13-15(27)16(28)19(30-13)25-9-21-14-17(23-20(29)24-18(14)25)22-12-6-5-10-3-1-2-4-11(10)7-12/h9-13,15-16,19,26-28H,1-8H2,(H2,22,23,24,29)/t10?,11?,12?,13-,15-,16-,19?/m1/s1

>  <InChI Key>
AMGMDPCLHVPPRU-TVODSTBQSA-N

