
 CHEMBL561364

 67 70  0  0  0  0  0  0  0  0999 V2000
    1.1620   -0.0909    1.6689 C   0  0  0  0  0
    1.1191    1.2688    2.3492 C   0  0  0  0  0
    1.9439    2.2487    1.6533 N   0  0  0  0  0
    3.2886    2.3240    2.0206 C   0  0  0  0  0
    3.8271    1.6163    2.8651 O   0  0  0  0  0
    3.9940    3.3232    1.3084 C   0  0  0  0  0
    3.4382    4.1209    0.3637 C   0  0  0  0  0
    4.3460    5.0072   -0.1349 N   0  0  0  0  0
    5.4872    4.7368    0.4903 C   0  0  0  0  0
    5.2952    3.7115    1.3966 N   0  0  0  0  0
    6.7736    5.4184    0.2997 C   0  0  0  0  0
    6.8028    6.7021   -0.2573 C   0  0  0  0  0
    8.0159    7.3754   -0.4417 C   0  0  0  0  0
    9.2242    6.7705   -0.0950 C   0  0  0  0  0
    9.2077    5.5031    0.4836 C   0  0  0  0  0
    7.9927    4.8271    0.6667 C   0  0  0  0  0
   10.3433    7.5190   -0.3309 O   0  0  0  0  0
   11.5441    6.8084   -0.6008 C   0  0  0  0  0
   12.5419    6.9378    0.5532 C   0  0  0  0  0
   12.4954    6.1739    1.5133 O   0  0  0  0  0
   13.4704    7.9527    0.3559 N   0  0  0  0  0
   14.5238    8.3230    1.2170 C   0  0  0  0  0
   14.6460    7.8774    2.5326 C   0  0  0  0  0
   15.7346    8.2757    3.3191 C   0  0  0  0  0
   16.7240    9.1171    2.7977 C   0  0  0  0  0
   16.5963    9.5801    1.4850 C   0  0  0  0  0
   15.4965    9.1932    0.7070 C   0  0  0  0  0
   17.8826    9.4818    3.6672 C   0  0  0  0  0
   17.9173    9.1008    4.8355 O   0  0  0  0  0
   19.0013   10.3065    3.0858 C   0  0  0  0  0
    2.1159    3.9882    0.0061 N   0  0  0  0  0
    1.3362    3.0079    0.6336 C   0  0  0  0  0
    0.1524    2.8320    0.3239 O   0  0  0  0  0
    1.5062    4.8824   -0.9749 C   0  0  0  0  0
    0.9524    6.1671   -0.3539 C   0  0  0  0  0
   -0.1937    5.9175    0.6210 C   0  0  0  0  0
   -0.7048    7.1750    1.0665 O   0  0  0  0  0
   -1.7139    6.9967    2.0539 C   0  0  0  0  0
    0.5357   -0.8056    2.2115 H   0  0  0  0  0
    2.1832   -0.4846    1.6395 H   0  0  0  0  0
    0.7979   -0.0282    0.6385 H   0  0  0  0  0
    1.4670    1.1692    3.3838 H   0  0  0  0  0
    0.0828    1.6222    2.3966 H   0  0  0  0  0
    5.9850    3.3323    2.0293 H   0  0  0  0  0
    5.8737    7.1910   -0.5460 H   0  0  0  0  0
    8.0134    8.3758   -0.8670 H   0  0  0  0  0
   10.1210    5.0190    0.8192 H   0  0  0  0  0
    8.0292    3.8283    1.0935 H   0  0  0  0  0
   11.9782    7.2512   -1.5050 H   0  0  0  0  0
   11.4042    5.7487   -0.8454 H   0  0  0  0  0
   13.4295    8.4446   -0.5281 H   0  0  0  0  0
   13.9022    7.2299    2.9879 H   0  0  0  0  0
   15.8038    7.9160    4.3448 H   0  0  0  0  0
   17.3366   10.2378    1.0390 H   0  0  0  0  0
   15.4296    9.5641   -0.3132 H   0  0  0  0  0
   19.4597    9.7821    2.2433 H   0  0  0  0  0
   19.7711   10.4563    3.8496 H   0  0  0  0  0
   18.6312   11.2886    2.7812 H   0  0  0  0  0
    0.7021    4.3515   -1.4983 H   0  0  0  0  0
    2.2556    5.1334   -1.7355 H   0  0  0  0  0
    0.6001    6.8290   -1.1549 H   0  0  0  0  0
    1.7495    6.7186    0.1599 H   0  0  0  0  0
    0.1608    5.3549    1.4910 H   0  0  0  0  0
   -0.9983    5.3587    0.1298 H   0  0  0  0  0
   -2.1066    7.9790    2.3287 H   0  0  0  0  0
   -1.2916    6.5274    2.9482 H   0  0  0  0  0
   -2.5343    6.3872    1.6624 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3 32  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 31  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 44  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
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 24 25  2  0  0  0
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 25 26  1  0  0  0
 25 28  1  0  0  0
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 30 58  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 34 35  1  0  0  0
 34 59  1  0  0  0
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 35 36  1  0  0  0
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 36 37  1  0  0  0
 36 63  1  0  0  0
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 37 38  1  0  0  0
 38 65  1  0  0  0
 38 66  1  0  0  0
 38 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561364

>  <PubChem CID>
45268867

>  <Formula>
C27H29N5O6

>  <Molecular Weight>
519.558000

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

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
2

>  <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)C(=O)C)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)C(=O)C)N(C1=O)CCCOC

>  <InChI Std. ID>
InChI=1S/C27H29N5O6/c1-4-31-26(35)23-25(32(27(31)36)14-5-15-37-3)30-24(29-23)19-8-12-21(13-9-19)38-16-22(34)28-20-10-6-18(7-11-20)17(2)33/h6-13H,4-5,14-16H2,1-3H3,(H,28,34)(H,29,30)

>  <InChI Key>
AKZIEFVYNBPYOK-UHFFFAOYSA-N

