
 CHEMBL444281

 62 65  0  0  0  0  0  0  0  0999 V2000
    3.0311    0.1829   -2.9480 C   0  0  0  0  0
    2.6550    1.3363   -2.0291 C   0  0  0  0  0
    3.0777    1.1225   -0.5716 C   0  0  0  0  0
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    8.5994    1.1254   -0.0086 O   0  0  0  0  0
    6.6168   -0.0715   -0.2620 N   0  0  0  0  0
    5.2132   -0.1205   -0.4062 C   0  0  0  0  0
    4.6230   -1.1922   -0.5571 O   0  0  0  0  0
    7.3432   -1.3319   -0.3794 C   0  0  0  0  0
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    8.4472   -2.9440   -1.9780 C   0  0  0  0  0
    6.9310    3.5768    0.0658 N   0  0  0  0  0
    5.7718    4.3246   -0.0207 C   0  0  0  0  0
    4.7303    3.5242   -0.2084 N   0  0  0  0  0
    5.7178    5.7878    0.0397 C   0  0  0  0  0
    6.6703    6.5574    0.7157 C   0  0  0  0  0
    6.5562    7.9545    0.7495 C   0  0  0  0  0
    5.4963    8.6069    0.1114 C   0  0  0  0  0
    4.5392    7.8430   -0.5519 C   0  0  0  0  0
    4.6525    6.4483   -0.5863 C   0  0  0  0  0
    5.5094    9.9711    0.2196 O   0  0  0  0  0
    4.5113   10.6974   -0.4857 C   0  0  0  0  0
    3.2033   10.8470    0.2984 C   0  0  0  0  0
    2.1482   10.4086   -0.1435 O   0  0  0  0  0
    3.3847   11.5528    1.4790 N   0  0  0  0  0
    2.4016   11.9596    2.4025 C   0  0  0  0  0
    1.0352   11.7182    2.2489 C   0  0  0  0  0
    0.1256   12.1566    3.2179 C   0  0  0  0  0
    0.5804   12.8388    4.3384 C   0  0  0  0  0
    1.9344   13.0985    4.5058 C   0  0  0  0  0
    2.8419   12.6584    3.5367 C   0  0  0  0  0
   -0.3409   13.2393    5.2590 O   0  0  0  0  0
    2.6095    0.3420   -3.9454 H   0  0  0  0  0
    2.6444   -0.7674   -2.5665 H   0  0  0  0  0
    4.1164    0.0987   -3.0583 H   0  0  0  0  0
    1.5655    1.4588   -2.0580 H   0  0  0  0  0
    3.0913    2.2628   -2.4192 H   0  0  0  0  0
    2.6454    0.1873   -0.1955 H   0  0  0  0  0
    2.6616    1.9250    0.0493 H   0  0  0  0  0
    6.7289   -2.1504    0.0146 H   0  0  0  0  0
    8.2487   -1.2898    0.2364 H   0  0  0  0  0
    8.3554   -0.8131   -2.2227 H   0  0  0  0  0
    6.8184   -1.6329   -2.4624 H   0  0  0  0  0
    9.3627   -2.9551   -1.3782 H   0  0  0  0  0
    8.7236   -3.1144   -3.0233 H   0  0  0  0  0
    7.8129   -3.7755   -1.6550 H   0  0  0  0  0
    7.8708    3.9338    0.1732 H   0  0  0  0  0
    7.4968    6.0934    1.2467 H   0  0  0  0  0
    7.3003    8.5387    1.2861 H   0  0  0  0  0
    3.6791    8.2828   -1.0482 H   0  0  0  0  0
    3.8908    5.8710   -1.1091 H   0  0  0  0  0
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    4.9051   11.7091   -0.6452 H   0  0  0  0  0
    4.3449   11.7691    1.7193 H   0  0  0  0  0
    0.6397   11.1881    1.3883 H   0  0  0  0  0
   -0.9358   11.9600    3.0942 H   0  0  0  0  0
    2.3016   13.6361    5.3741 H   0  0  0  0  0
    3.8977   12.8711    3.6822 H   0  0  0  0  0
    0.1208   13.6667    5.9985 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 17  1  0  0  0
  5  6  2  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
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 29 30  2  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
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 33 60  1  0  0  0
 34 61  1  0  0  0
 35 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL444281

>  <PubChem CID>
541759

>  <Formula>
C25H27N5O5

>  <Molecular Weight>
477.521000

>  <IUPAC Name>
2-[4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)phenoxy]-N-(4-hydroxyphenyl)acetamide

>  <XlogP>
4.800

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)O

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C25H27N5O5/c1-3-13-29-23-21(24(33)30(14-4-2)25(29)34)27-22(28-23)16-5-11-19(12-6-16)35-15-20(32)26-17-7-9-18(31)10-8-17/h5-12,31H,3-4,13-15H2,1-2H3,(H,26,32)(H,27,28)

>  <InChI Key>
AOXCQJMAPNFAQR-UHFFFAOYSA-N

