
 CHEMBL201449

 63 66  0  0  0  0  0  0  0  0999 V2000
    4.4048    8.4242    4.3985 C   0  0  0  0  0
    4.5164    6.9265    4.6305 C   0  0  0  0  0
    5.7435    6.4714    4.0455 O   0  0  0  0  0
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    9.4901    6.9415    0.9441 C   0  0  0  0  0
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   10.7603    7.3444    0.4978 N   0  0  0  0  0
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   10.4585    7.8919   -1.9652 C   0  0  0  0  0
    9.4778    8.9191   -1.9845 O   0  0  0  0  0
    9.9234   10.1518   -2.3853 C   0  0  0  0  0
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    9.9711   12.5491   -2.0235 C   0  0  0  0  0
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   10.9264   11.6127   -4.0307 C   0  0  0  0  0
   10.5623   10.3316   -3.6115 C   0  0  0  0  0
   11.0209   14.0706   -3.7193 C   0  0  0  0  0
   11.1429   14.5591   -5.0167 C   0  0  0  0  0
   11.5621   15.9038   -4.9386 C   0  0  0  0  0
   11.6865   16.2185   -3.6185 C   0  0  0  0  0
   11.3649   15.1135   -2.8790 N   0  0  0  0  0
   12.0938   17.4982   -3.1431 C   0  0  0  0  0
   12.1710   17.7632   -1.9469 O   0  0  0  0  0
   12.3825   18.3987   -4.1718 N   0  0  0  0  0
   12.2483   18.1361   -5.5468 C   0  0  0  0  0
   12.4829   19.0048   -6.3950 O   0  0  0  0  0
   11.8343   16.8470   -5.9163 N   0  0  0  0  0
   11.7009   16.5161   -7.3269 C   0  0  0  0  0
   12.8071   19.7225   -3.7627 C   0  0  0  0  0
    8.9271   11.0038   -0.4269 O   0  0  0  0  0
    8.2187   12.0867    0.1630 C   0  0  0  0  0
    3.5021    8.8301    4.8611 H   0  0  0  0  0
    4.3856    8.6535    3.3274 H   0  0  0  0  0
    5.2786    8.9401    4.8121 H   0  0  0  0  0
    3.6472    6.3927    4.2309 H   0  0  0  0  0
    4.5671    6.7181    5.7036 H   0  0  0  0  0
    8.1614    5.9434    3.9352 H   0  0  0  0  0
   10.3071    6.5060    2.9089 H   0  0  0  0  0
    8.2792    7.2488   -0.8444 H   0  0  0  0  0
    6.1822    6.6782    0.1772 H   0  0  0  0  0
   11.4904    7.3497    1.2017 H   0  0  0  0  0
    9.9588    6.9289   -2.1165 H   0  0  0  0  0
   11.1648    7.9593   -2.8006 H   0  0  0  0  0
    9.7323   13.4140   -1.4148 H   0  0  0  0  0
   11.4359   11.7210   -4.9853 H   0  0  0  0  0
   10.7598    9.4926   -4.2711 H   0  0  0  0  0
   10.9427   13.9942   -5.9177 H   0  0  0  0  0
   11.4045   15.0727   -1.8683 H   0  0  0  0  0
   11.9347   17.3644   -7.9751 H   0  0  0  0  0
   10.6714   16.2014   -7.5245 H   0  0  0  0  0
   12.3875   15.6976   -7.5659 H   0  0  0  0  0
   13.1791   20.3225   -4.5968 H   0  0  0  0  0
   13.5993   19.6370   -3.0117 H   0  0  0  0  0
   11.9537   20.2353   -3.3072 H   0  0  0  0  0
    7.5925   11.6812    0.9638 H   0  0  0  0  0
    7.5570   12.5759   -0.5603 H   0  0  0  0  0
    8.9089   12.8066    0.6145 H   0  0  0  0  0
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  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  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 11  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8  9  2  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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 37 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL201449

>  <PubChem CID>
11706118

>  <Formula>
C26H26N4O7

>  <Molecular Weight>
506.515000

>  <IUPAC Name>
ethyl 4-[[2-[4-(1,3-dimethyl-2,4-dioxo-5H-pyrrolo[3,2-d]pyrimidin-6-yl)-2-methoxyphenoxy]acetyl]amino]benzoate

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C3=CC4=C(N3)C(=O)N(C(=O)N4C)C)OC

>  <Isomeric SMILES>
CCOC(=O)C1=CC=C(C=C1)NC(=O)COC2=C(C=C(C=C2)C3=CC4=C(N3)C(=O)N(C(=O)N4C)C)OC

>  <InChI Std. ID>
InChI=1S/C26H26N4O7/c1-5-36-25(33)15-6-9-17(10-7-15)27-22(31)14-37-20-11-8-16(12-21(20)35-4)18-13-19-23(28-18)24(32)30(3)26(34)29(19)2/h6-13,28H,5,14H2,1-4H3,(H,27,31)

>  <InChI Key>
AAIOTYFMYTXVBU-UHFFFAOYSA-N

