
 CHEMBL562427

 63 66  0  0  0  0  0  0  0  0999 V2000
    2.5308   -1.0128   -1.8197 C   0  0  0  0  0
    2.4253   -0.4438   -0.4117 C   0  0  0  0  0
    2.8709    0.9433   -0.3591 N   0  0  0  0  0
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    4.2576    4.7626   -0.2484 N   0  0  0  0  0
    5.5452    4.5270   -0.0248 C   0  0  0  0  0
    5.7625    3.1655    0.0752 N   0  0  0  0  0
    6.5926    5.5473    0.1004 C   0  0  0  0  0
    7.9600    5.2316    0.0696 C   0  0  0  0  0
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    8.5301    7.5651    0.3048 C   0  0  0  0  0
    7.1813    7.9042    0.3187 C   0  0  0  0  0
    6.2193    6.8959    0.2233 C   0  0  0  0  0
    9.4939    8.5303    0.3243 O   0  0  0  0  0
    9.6472    9.1189    1.6130 C   0  0  0  0  0
   10.9320    8.6571    2.2788 C   0  0  0  0  0
   10.8802    7.9770    3.3125 O   0  0  0  0  0
   12.1746    8.9667    1.8121 N   0  0  0  0  0
   12.6814    9.6971    0.7222 C   0  0  0  0  0
   11.9309   10.3741   -0.2372 C   0  0  0  0  0
   12.5610   11.0594   -1.2848 C   0  0  0  0  0
   13.9447   11.0755   -1.3759 C   0  0  0  0  0
   14.7164   10.4171   -0.4312 C   0  0  0  0  0
   14.0829    9.7329    0.6116 C   0  0  0  0  0
   14.5078   11.7523   -2.4146 O   0  0  0  0  0
    2.3443    3.2752   -0.5662 N   0  0  0  0  0
    1.9059    1.9469   -0.5927 C   0  0  0  0  0
    0.7246    1.6652   -0.8153 O   0  0  0  0  0
    1.3845    4.3615   -0.7325 C   0  0  0  0  0
    0.7844    4.7879    0.6040 C   0  0  0  0  0
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   -0.7346    6.2634    1.7123 O   0  0  0  0  0
   -1.6939    7.3085    1.6314 C   0  0  0  0  0
    2.1869   -2.0515   -1.8368 H   0  0  0  0  0
    3.5654   -0.9895   -2.1778 H   0  0  0  0  0
    1.9213   -0.4381   -2.5247 H   0  0  0  0  0
    3.0316   -1.0497    0.2712 H   0  0  0  0  0
    1.3882   -0.5152   -0.0657 H   0  0  0  0  0
    6.6428    2.7068    0.2639 H   0  0  0  0  0
    8.3053    4.2095   -0.0510 H   0  0  0  0  0
    9.9819    5.9892    0.1180 H   0  0  0  0  0
    6.8714    8.9420    0.3863 H   0  0  0  0  0
    5.1644    7.1675    0.2320 H   0  0  0  0  0
    8.8131    8.8881    2.2906 H   0  0  0  0  0
    9.6608   10.2094    1.5209 H   0  0  0  0  0
   12.8717    8.5438    2.4154 H   0  0  0  0  0
   10.8518   10.4035   -0.2347 H   0  0  0  0  0
   11.9634   11.5762   -2.0314 H   0  0  0  0  0
   15.8002   10.4201   -0.4854 H   0  0  0  0  0
   14.7080    9.2208    1.3402 H   0  0  0  0  0
   15.4731   11.6609   -2.3614 H   0  0  0  0  0
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    0.2701    6.7943   -0.0160 H   0  0  0  0  0
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   -2.5479    6.9979    1.0220 H   0  0  0  0  0
   -1.2411    8.2130    1.2141 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3 30  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7 29  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
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 32 33  1  0  0  0
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 34 35  1  0  0  0
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 36 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562427

>  <PubChem CID>
45269711

>  <Formula>
C25H27N5O6

>  <Molecular Weight>
493.520000

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

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)O)N(C1=O)CCCOC

>  <Isomeric SMILES>
CCN1C(=O)C2=C(N=C(N2)C3=CC=C(C=C3)OCC(=O)NC4=CC=C(C=C4)O)N(C1=O)CCCOC

>  <InChI Std. ID>
InChI=1S/C25H27N5O6/c1-3-29-24(33)21-23(30(25(29)34)13-4-14-35-2)28-22(27-21)16-5-11-19(12-6-16)36-15-20(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>
AKVYMVYDFPHFKS-UHFFFAOYSA-N

