
 CHEMBL201847

 62 65  0  0  0  0  0  0  0  0999 V2000
    9.6677    2.8640   -1.1831 C   0  0  0  0  0
    8.4825    2.3525   -0.3816 C   0  0  0  0  0
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    4.2742    2.3051    1.1290 N   0  0  0  0  0
    5.3300    2.8109    0.3522 C   0  0  0  0  0
    5.6184    4.0107    0.3570 O   0  0  0  0  0
    3.5056    3.2319    1.9359 C   0  0  0  0  0
    4.6012   -1.2473    0.2649 N   0  0  0  0  0
    5.5880   -1.7098   -0.5859 C   0  0  0  0  0
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    4.7632   -4.0681   -0.7854 C   0  0  0  0  0
    5.0081   -5.4322   -0.9804 C   0  0  0  0  0
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    7.3379   -4.9533   -1.3876 C   0  0  0  0  0
    7.0926   -3.5933   -1.1857 C   0  0  0  0  0
    6.5145   -7.2144   -1.3951 O   0  0  0  0  0
    7.3383   -7.7332   -0.3502 C   0  0  0  0  0
    6.5156   -8.2783    0.8192 C   0  0  0  0  0
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    5.8458   -9.4888    0.6663 N   0  0  0  0  0
    5.0723   -9.9695    1.8012 C   0  0  0  0  0
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    6.7584  -12.6105    0.5936 C   0  0  0  0  0
    7.7215  -13.5819    0.8762 C   0  0  0  0  0
    9.0176  -13.4424    0.3872 C   0  0  0  0  0
    9.3481  -12.3376   -0.3925 C   0  0  0  0  0
    8.3850  -11.3665   -0.6764 C   0  0  0  0  0
   10.5775    2.8333   -0.5754 H   0  0  0  0  0
    9.5077    3.8986   -1.5029 H   0  0  0  0  0
    9.8333    2.2495   -2.0737 H   0  0  0  0  0
    8.3657    2.9634    0.5214 H   0  0  0  0  0
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    7.2970    1.7788   -2.1134 H   0  0  0  0  0
    6.9897    3.4072   -1.5348 H   0  0  0  0  0
    3.9476    4.2305    1.9701 H   0  0  0  0  0
    3.4276    2.8471    2.9582 H   0  0  0  0  0
    2.4966    3.3027    1.5168 H   0  0  0  0  0
    3.9378   -1.8218    0.7695 H   0  0  0  0  0
    7.1363   -0.6019   -1.6865 H   0  0  0  0  0
    3.7447   -3.7537   -0.5743 H   0  0  0  0  0
    4.1940   -6.1473   -0.9044 H   0  0  0  0  0
    8.3403   -5.2859   -1.6391 H   0  0  0  0  0
    7.9264   -2.9000   -1.2607 H   0  0  0  0  0
    8.0509   -6.9996    0.0496 H   0  0  0  0  0
    7.9611   -8.5218   -0.7720 H   0  0  0  0  0
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    7.4603  -14.4466    1.4810 H   0  0  0  0  0
    9.7685  -14.1957    0.6105 H   0  0  0  0  0
   10.3577  -12.2311   -0.7816 H   0  0  0  0  0
    8.6701  -10.5256   -1.3021 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4 10  1  0  0  0
  4  5  1  0  0  0
  5 15  1  0  0  0
  5  6  2  0  0  0
  6 13  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
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 29 30  2  0  0  0
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 31 32  2  0  0  0
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 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL201847

>  <PubChem CID>
11496303

>  <Formula>
C26H28N4O4

>  <Molecular Weight>
460.534000

>  <IUPAC Name>
N-benzyl-N-methyl-2-[4-(3-methyl-2,4-dioxo-1-propyl-5H-pyrrolo[3,2-d]pyrimidin-6-yl)phenoxy]acetamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=C(C=C3)OCC(=O)N(C)CC4=CC=CC=C4

>  <Isomeric SMILES>
CCCN1C2=C(C(=O)N(C1=O)C)NC(=C2)C3=CC=C(C=C3)OCC(=O)N(C)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H28N4O4/c1-4-14-30-22-15-21(27-24(22)25(32)29(3)26(30)33)19-10-12-20(13-11-19)34-17-23(31)28(2)16-18-8-6-5-7-9-18/h5-13,15,27H,4,14,16-17H2,1-3H3

>  <InChI Key>
ADWOSTXXECVYGD-UHFFFAOYSA-N

