
 CHEMBL184684

 54 58  0  0  0  0  0  0  0  0999 V2000
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    4.3694   -0.3546    0.2219 C   0  0  0  0  0
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    1.5815   -2.5631    0.3330 O   0  0  0  0  0
    3.7278   -3.4465    0.2018 C   0  0  0  0  0
    4.8689   -3.5421    1.0033 C   0  0  0  0  0
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    5.5968    3.1901    1.0699 C   0  0  0  0  0
    5.0353    4.1909    0.0954 C   0  0  0  0  0
    5.6262    4.6904   -0.8492 O   0  0  0  0  0
    3.7419    4.4910    0.3299 O   0  0  0  0  0
    0.3453   -0.3930    1.2574 H   0  0  0  0  0
    0.8645    0.4228    2.7388 H   0  0  0  0  0
    1.1607   -1.3038    2.5591 H   0  0  0  0  0
    2.8852    1.9955    2.0239 H   0  0  0  0  0
    7.4137    1.9354   -0.4971 H   0  0  0  0  0
    7.2959   -0.2923   -1.5145 H   0  0  0  0  0
    5.3613   -1.7559   -1.1380 H   0  0  0  0  0
    5.0842   -2.7932    1.7623 H   0  0  0  0  0
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    2.5357   -4.4082   -1.3277 H   0  0  0  0  0
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    6.5378  -11.6298   -0.3023 H   0  0  0  0  0
    6.6112  -12.5745   -2.6173 H   0  0  0  0  0
    7.6798  -11.2910   -4.4547 H   0  0  0  0  0
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    6.6359    3.4660    1.2872 H   0  0  0  0  0
    5.0685    3.2781    2.0262 H   0  0  0  0  0
    3.4977    5.0803   -0.4142 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
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  1 36  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
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 21 22  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL184684

>  <PubChem CID>
21974328

>  <Formula>
C26H21NO6

>  <Molecular Weight>
443.455000

>  <IUPAC Name>
2-[1-[4-(1,3-benzodioxol-2-ylmethoxy)benzoyl]-2-methylindol-4-yl]acetic acid

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCC4OC5=CC=CC=C5O4)CC(=O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCC4OC5=CC=CC=C5O4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H21NO6/c1-16-13-20-18(14-24(28)29)5-4-6-21(20)27(16)26(30)17-9-11-19(12-10-17)31-15-25-32-22-7-2-3-8-23(22)33-25/h2-13,25H,14-15H2,1H3,(H,28,29)

>  <InChI Key>
NGFCHDLVALKPTJ-UHFFFAOYSA-N

