
 CHEMBL228963

 54 58  0  0  0  0  0  0  0  0999 V2000
    1.2883    0.4032    0.8550 C   0  0  0  0  0
    2.4649    0.0977   -0.0112 C   0  0  0  0  0
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    0.6861   -5.9544    1.7027 C   0  0  0  0  0
   -0.6184   -5.5585    1.5217 C   0  0  0  0  0
   -0.5984   -4.2948    1.0017 N   0  0  0  0  0
    2.9357   -4.6637    1.2502 C   0  0  0  0  0
    3.4252   -3.4040    0.8408 C   0  0  0  0  0
    3.9281   -5.7047    1.5978 C   0  0  0  0  0
    5.1060   -5.5004    1.8372 O   0  0  0  0  0
    3.4479   -6.9560    1.5393 O   0  0  0  0  0
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    8.3560    2.2956   -3.7896 C   0  0  0  0  0
    8.4935    0.9155   -3.9180 C   0  0  0  0  0
    8.4567    0.1004   -2.7848 C   0  0  0  0  0
    1.3231    1.4477    1.1851 H   0  0  0  0  0
    1.2705   -0.2114    1.7596 H   0  0  0  0  0
    0.3535    0.2719    0.3020 H   0  0  0  0  0
    2.9428    2.0653   -0.8587 H   0  0  0  0  0
    5.1001    0.8068   -1.8596 H   0  0  0  0  0
    0.4806   -1.9094   -0.0240 H   0  0  0  0  0
    0.9940   -6.9141    2.0977 H   0  0  0  0  0
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    4.2329   -7.5176    1.7040 H   0  0  0  0  0
    8.4876   -2.9712   -0.4937 H   0  0  0  0  0
    7.7850   -4.8959   -1.8300 H   0  0  0  0  0
    3.9024   -3.1402   -2.3880 H   0  0  0  0  0
    9.0600   -0.9701   -0.3283 H   0  0  0  0  0
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    7.9790    2.5042   -0.4202 H   0  0  0  0  0
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    8.3904    2.9299   -4.6715 H   0  0  0  0  0
    8.6312    0.4723   -4.9009 H   0  0  0  0  0
    8.5704   -0.9738   -2.9078 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  7 15  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
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 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL228963

>  <PubChem CID>
10456789

>  <Formula>
C27H21ClN2O3

>  <Molecular Weight>
456.926000

>  <IUPAC Name>
6-[2-(5-chloro-2-phenylmethoxyphenyl)-5-methylpyrrol-1-yl]-1H-indole-4-carboxylic acid

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=CC=C(N1C2=CC3=C(C=CN3)C(=C2)C(=O)O)C4=C(C=CC(=C4)Cl)OCC5=CC=CC=C5

>  <Isomeric SMILES>
CC1=CC=C(N1C2=CC3=C(C=CN3)C(=C2)C(=O)O)C4=C(C=CC(=C4)Cl)OCC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H21ClN2O3/c1-17-7-9-25(30(17)20-14-22(27(31)32)21-11-12-29-24(21)15-20)23-13-19(28)8-10-26(23)33-16-18-5-3-2-4-6-18/h2-15,29H,16H2,1H3,(H,31,32)

>  <InChI Key>
BEHWVVDVWLWXCI-UHFFFAOYSA-N

