
 CHEMBL115387

 54 56  0  0  0  0  0  0  0  0999 V2000
    2.9840    1.4065   -3.7863 C   0  0  0  0  0
    3.1455    0.5867   -2.6719 C   0  0  0  0  0
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    4.8743   -1.3268   -0.0916 C   0  0  0  0  0
    5.4350   -2.6064   -0.1915 C   0  0  0  0  0
    4.5979   -3.7011   -0.4397 C   0  0  0  0  0
    3.2170   -3.5271   -0.6006 C   0  0  0  0  0
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    2.3148   -4.7267   -0.7771 C   0  0  0  0  0
    2.0023   -5.4072    0.5622 C   0  0  0  0  0
    1.1451   -4.5419    1.3932 N   0  0  0  0  0
    0.7049   -5.0937    2.9199 S   0  0  0  0  0
    1.8146   -5.8388    3.4715 O   0  0  0  0  0
    0.1320   -3.9605    3.6108 O   0  0  0  0  0
   -0.6067   -6.2252    2.5393 C   0  0  0  0  0
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    7.2281   -3.1013    1.4884 C   0  0  0  0  0
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    9.5710   -3.3366    0.8387 O   0  0  0  0  0
    9.0004   -3.5503    2.9839 O   0  0  0  0  0
    3.2710    1.0658   -4.7746 H   0  0  0  0  0
    3.5667   -0.4058   -2.8108 H   0  0  0  0  0
    1.9231    2.7626   -0.3906 H   0  0  0  0  0
    2.3054    3.3442   -4.4410 H   0  0  0  0  0
    1.8973    0.1551    0.3184 H   0  0  0  0  0
    3.4941    0.8277    0.5845 H   0  0  0  0  0
    5.5170   -0.4720    0.1134 H   0  0  0  0  0
    5.0261   -4.7009   -0.4941 H   0  0  0  0  0
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    1.4787   -6.3472    0.3622 H   0  0  0  0  0
    1.4008   -3.5544    1.4419 H   0  0  0  0  0
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   -3.9671   -6.3117    2.0138 H   0  0  0  0  0
   -1.1487   -9.5440    2.0051 H   0  0  0  0  0
    0.6970   -7.9593    2.5344 H   0  0  0  0  0
    7.4636   -1.9278   -0.3204 H   0  0  0  0  0
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    6.6932   -3.9972    1.8243 H   0  0  0  0  0
    6.9212   -2.2546    2.1132 H   0  0  0  0  0
    9.9710   -3.6868    2.9874 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8 13  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
 10 11  2  0  0  0
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 17 19  2  0  0  0
 17 18  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL115387

>  <PubChem CID>
10789321

>  <Formula>
C23H23FN2O4S

>  <Molecular Weight>
442.505000

>  <IUPAC Name>
3-[3-[2-[(4-fluorophenyl)sulfonylamino]ethyl]-5-(pyridin-3-ylmethyl)phenyl]propanoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC(=CN=C1)CC2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)F)CCC(=O)O

>  <Isomeric SMILES>
C1=CC(=CN=C1)CC2=CC(=CC(=C2)CCNS(=O)(=O)C3=CC=C(C=C3)F)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C23H23FN2O4S/c24-21-4-6-22(7-5-21)31(29,30)26-11-9-18-12-17(3-8-23(27)28)13-20(14-18)15-19-2-1-10-25-16-19/h1-2,4-7,10,12-14,16,26H,3,8-9,11,15H2,(H,27,28)

>  <InChI Key>
KLQPDNUPUFPWKN-UHFFFAOYSA-N

