
 CHEMBL2235589

 55 59  0  0  0  0  0  0  0  0999 V2000
   -3.5944   -2.4156    1.9414 C   0  0  0  0  0
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    0.2720   -5.4311    2.7629 C   0  0  0  0  0
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   -2.2116   -3.0036   -0.9077 C   0  0  0  0  0
   -3.1569   -2.6248   -1.9513 N   0  0  0  0  0
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   -2.9610   -5.4696   -4.1914 C   0  0  0  0  0
   -3.3491   -5.0670   -5.4195 N   0  0  0  0  0
   -3.6354   -3.7553   -5.4186 C   0  0  0  0  0
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   -4.2324   -1.7142   -6.0077 C   0  0  0  0  0
   -4.0617   -2.9918   -6.4717 N   0  0  0  0  0
   -4.2606   -3.4661   -7.8251 C   0  0  0  0  0
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   -6.3259   -4.6273   -7.0549 O   0  0  0  0  0
   -4.4726   -1.9793    2.4313 H   0  0  0  0  0
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    0.9356   -6.5911    1.0759 H   0  0  0  0  0
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   -0.6177   -4.1951    4.2740 H   0  0  0  0  0
   -3.3737   -3.7067    3.6458 H   0  0  0  0  0
   -2.2393   -2.3506    3.6036 H   0  0  0  0  0
   -1.2908   -3.4034   -1.3528 H   0  0  0  0  0
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   -6.1514   -1.1040  -10.5573 H   0  0  0  0  0
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  1 32  1  0  0  0
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  2 34  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 35  1  0  0  0
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  4  9  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
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  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2235589

>  <PubChem CID>
76322519

>  <Formula>
C21H25N5O4

>  <Molecular Weight>
411.462000

>  <IUPAC Name>
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(1,2,3,4-tetrahydronaphthalen-1-ylmethylamino)purin-9-yl]oxolane-3,4-diol

>  <XlogP>
2.300

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(C2=CC=CC=C2C1)CNC3=NC=NC4=C3N=CN4C5C(C(C(O5)CO)O)O

>  <Isomeric SMILES>
C1CC(C2=CC=CC=C2C1)CNC3=NC=NC4=C3N=CN4[C@H]5[C@@H]([C@@H]([C@H](O5)CO)O)O

>  <InChI Std. ID>
InChI=1S/C21H25N5O4/c27-9-15-17(28)18(29)21(30-15)26-11-25-16-19(23-10-24-20(16)26)22-8-13-6-3-5-12-4-1-2-7-14(12)13/h1-2,4,7,10-11,13,15,17-18,21,27-29H,3,5-6,8-9H2,(H,22,23,24)/t13?,15-,17-,18-,21-/m1/s1

>  <InChI Key>
AICRLGRGWQHSEQ-OHYWOBESSA-N

