
 CHEMBL186735

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.1308   -4.6046    1.3510 C   0  0  0  0  0
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    1.3876   -2.1786    0.5512 N   0  0  0  0  0
    2.8050   -2.0862    0.5540 C   0  0  0  0  0
    3.3222   -0.9885    0.7626 O   0  0  0  0  0
    3.7213   -3.2172    0.2929 C   0  0  0  0  0
    4.8213   -3.4199    1.1283 C   0  0  0  0  0
    5.6815   -4.4933    0.8855 C   0  0  0  0  0
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    4.3873   -5.1180   -1.0515 C   0  0  0  0  0
    3.5210   -4.0452   -0.8157 C   0  0  0  0  0
    6.3675   -6.3762   -0.2973 O   0  0  0  0  0
    6.1215   -7.4053   -1.2575 C   0  0  0  0  0
    6.8099   -7.0884   -2.5846 C   0  0  0  0  0
    6.4756   -8.0576   -3.5823 O   0  0  0  0  0
    5.2923   -7.8585   -4.2393 C   0  0  0  0  0
    4.5408   -9.0060   -4.4987 C   0  0  0  0  0
    3.3276   -8.9152   -5.1832 C   0  0  0  0  0
    2.8695   -7.6754   -5.6245 C   0  0  0  0  0
    3.6314   -6.5312   -5.3928 C   0  0  0  0  0
    4.8476   -6.6233   -4.7107 C   0  0  0  0  0
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   -3.7294   -1.7530   -1.3924 C   0  0  0  0  0
   -4.1245   -1.0870   -2.3361 O   0  0  0  0  0
   -3.6035   -3.0910   -1.5094 O   0  0  0  0  0
    1.4442   -5.2626    0.5366 H   0  0  0  0  0
    0.3430   -5.1298    1.9033 H   0  0  0  0  0
    1.9587   -4.4582    2.0499 H   0  0  0  0  0
   -1.5438   -3.6730    0.7075 H   0  0  0  0  0
   -2.4213    1.2702   -0.5710 H   0  0  0  0  0
   -0.1180    2.1166   -0.5653 H   0  0  0  0  0
    1.7791    0.6307   -0.0431 H   0  0  0  0  0
    5.0074   -2.7534    1.9676 H   0  0  0  0  0
    6.5307   -4.6600    1.5449 H   0  0  0  0  0
    4.1916   -5.7412   -1.9177 H   0  0  0  0  0
    2.6944   -3.8690   -1.5006 H   0  0  0  0  0
    5.0557   -7.6370   -1.3657 H   0  0  0  0  0
    6.5601   -8.3265   -0.8544 H   0  0  0  0  0
    7.8947   -7.1505   -2.4339 H   0  0  0  0  0
    6.6359   -6.0568   -2.9044 H   0  0  0  0  0
    4.9007   -9.9759   -4.1654 H   0  0  0  0  0
    2.7463   -9.8124   -5.3796 H   0  0  0  0  0
    1.9289   -7.6033   -6.1648 H   0  0  0  0  0
    3.2875   -5.5676   -5.7606 H   0  0  0  0  0
    5.4393   -5.7218   -4.5903 H   0  0  0  0  0
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   -3.4778   -2.0159    0.7106 H   0  0  0  0  0
   -3.8563   -3.2664   -2.4400 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2 10  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 42  1  0  0  0
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 19 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
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 21 22  1  0  0  0
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 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
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 26 27  1  0  0  0
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 27 51  1  0  0  0
 28 52  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
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 30 32  1  0  0  0
 30 31  2  0  0  0
 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL186735

>  <PubChem CID>
21974448

>  <Formula>
C26H23NO5

>  <Molecular Weight>
429.472000

>  <IUPAC Name>
2-[2-methyl-1-[4-(2-phenoxyethoxy)benzoyl]indol-4-yl]acetic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCCOC4=CC=CC=C4)CC(=O)O

>  <Isomeric SMILES>
CC1=CC2=C(C=CC=C2N1C(=O)C3=CC=C(C=C3)OCCOC4=CC=CC=C4)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C26H23NO5/c1-18-16-23-20(17-25(28)29)6-5-9-24(23)27(18)26(30)19-10-12-22(13-11-19)32-15-14-31-21-7-3-2-4-8-21/h2-13,16H,14-15,17H2,1H3,(H,28,29)

>  <InChI Key>
BCXKWNRNWURDCY-UHFFFAOYSA-N

