
 CHEMBL604764

 55 59  0  0  0  0  0  0  0  0999 V2000
   -4.4034   -3.2331    1.7521 C   0  0  0  0  0
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    0.0356   -5.0529    3.0965 C   0  0  0  0  0
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   -2.4945   -4.9296   -3.0967 N   0  0  0  0  0
   -2.2605   -5.6040   -4.2420 C   0  0  0  0  0
   -2.6015   -5.2577   -5.4994 N   0  0  0  0  0
   -3.2314   -4.0728   -5.5100 C   0  0  0  0  0
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   -4.2001   -2.1302   -4.8336 N   0  0  0  0  0
   -4.2905   -2.2443   -6.1438 C   0  0  0  0  0
   -3.7230   -3.4040   -6.5984 N   0  0  0  0  0
   -3.6080   -3.8578   -7.9682 C   0  0  0  0  0
   -4.1659   -5.2693   -8.2455 C   0  0  0  0  0
   -4.5103   -5.1408   -9.7180 C   0  0  0  0  0
   -5.1250   -3.7351   -9.7369 C   0  0  0  0  0
   -4.2969   -2.9347   -8.8588 O   0  0  0  0  0
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   -3.9208   -3.0035  -11.7179 O   0  0  0  0  0
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   -5.3677   -5.5611   -7.5189 O   0  0  0  0  0
   -5.4269   -3.1192    2.1277 H   0  0  0  0  0
   -4.1033   -2.2504    1.3716 H   0  0  0  0  0
   -5.0965   -3.9946   -0.1462 H   0  0  0  0  0
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   -0.4987   -5.5394   -0.2172 H   0  0  0  0  0
    1.2181   -5.9104    1.5164 H   0  0  0  0  0
    0.7879   -5.2257    3.8611 H   0  0  0  0  0
   -1.3584   -4.1739    4.4703 H   0  0  0  0  0
   -4.0014   -4.4051    3.5061 H   0  0  0  0  0
   -3.3123   -2.7769    3.5427 H   0  0  0  0  0
   -1.5124   -3.3069   -1.2022 H   0  0  0  0  0
   -2.5643   -2.2900   -0.2603 H   0  0  0  0  0
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   -6.1279   -3.7540   -9.2921 H   0  0  0  0  0
   -5.5957   -2.0528  -11.0287 H   0  0  0  0  0
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   -5.0968   -5.8072   -6.6130 H   0  0  0  0  0
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  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 11  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL604764

>  <PubChem CID>
46874878

>  <Formula>
C21H25N5O4

>  <Molecular Weight>
411.462000

>  <IUPAC Name>
(2R,3S,4R)-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=CN4C5[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-MAIGCJKRSA-N

