
 CHEMBL43772

 53 56  0  0  0  0  0  0  0  0999 V2000
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   -2.9613    2.5278   -0.1701 C   0  0  0  0  0
   -3.8663    3.5564   -0.1348 N   0  0  0  0  0
   -5.1416    3.0654    0.0508 C   0  0  0  0  0
   -5.0190    1.6820    0.2169 C   0  0  0  0  0
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   -6.3880    3.7133    0.0980 C   0  0  0  0  0
   -8.6067    0.7796    0.6477 N   0  0  0  0  0
   -9.0503    0.2805    2.1934 S   0  0  0  0  0
  -10.3323   -0.3798    2.0515 O   0  0  0  0  0
   -7.9326   -0.3779    2.8350 O   0  0  0  0  0
   -9.3468    1.8191    3.0400 C   0  0  0  0  0
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   -3.2072    5.5679    1.1156 C   0  0  0  0  0
   -2.9271    7.0323    0.9773 C   0  0  0  0  0
   -2.5323    7.6106   -0.0201 O   0  0  0  0  0
   -3.1306    7.7011    2.1277 O   0  0  0  0  0
   -2.7784   -2.3678   -5.0260 F   0  0  0  0  0
   -0.8053   -0.6713   -1.3530 H   0  0  0  0  0
   -0.7114   -1.7267   -3.5941 H   0  0  0  0  0
   -4.9859   -1.7493   -3.8049 H   0  0  0  0  0
   -5.1228   -0.7210   -1.5685 H   0  0  0  0  0
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   -1.9078    2.7169   -0.3345 H   0  0  0  0  0
   -6.1170   -0.1454    0.6334 H   0  0  0  0  0
   -8.5038    3.4199    0.2944 H   0  0  0  0  0
   -6.4766    4.7868   -0.0344 H   0  0  0  0  0
   -9.4058    0.9823    0.0505 H   0  0  0  0  0
   -7.3365    1.9566    3.8380 H   0  0  0  0  0
   -7.7796    4.0751    5.0423 H   0  0  0  0  0
  -11.8567    4.0346    3.6452 H   0  0  0  0  0
  -11.4299    1.9168    2.4400 H   0  0  0  0  0
   -4.3236    5.4856   -0.7525 H   0  0  0  0  0
   -2.6318    5.0255   -0.9100 H   0  0  0  0  0
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   -4.0676    5.4328    1.7813 H   0  0  0  0  0
   -2.8992    8.6315    1.9210 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  2  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
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 10 28  1  0  0  0
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 18 19  2  0  0  0
 21 22  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL43772

>  <PubChem CID>
18926534

>  <Formula>
C24H20ClFN2O4S

>  <Molecular Weight>
486.942000

>  <IUPAC Name>
3-[5-[(4-chlorophenyl)sulfonylamino]-3-[(4-fluorophenyl)methyl]indol-1-yl]propanoic acid

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC(=CC=C1CC2=CN(C3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)CCC(=O)O)F

>  <Isomeric SMILES>
C1=CC(=CC=C1CC2=CN(C3=C2C=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)Cl)CCC(=O)O)F

>  <InChI Std. ID>
InChI=1S/C24H20ClFN2O4S/c25-18-3-8-21(9-4-18)33(31,32)27-20-7-10-23-22(14-20)17(15-28(23)12-11-24(29)30)13-16-1-5-19(26)6-2-16/h1-10,14-15,27H,11-13H2,(H,29,30)

>  <InChI Key>
BJRFXMWKJZXEBT-UHFFFAOYSA-N

