
 CHEMBL3975186

 53 56  0  0  0  0  0  0  0  0999 V2000
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    1.5283    2.7776   -1.0974 F   0  0  0  0  0
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    4.4271   -3.1230    0.1149 C   0  0  0  0  0
    5.0543   -4.1715    0.0688 O   0  0  0  0  0
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   -6.6566    0.3091   -1.3559 C   0  0  0  0  0
   -0.2791    1.9350    1.6049 H   0  0  0  0  0
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    5.6799   -2.3606   -1.0098 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 34  1  0  0  0
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  2 36  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 12  1  0  0  0
  7  8  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3975186

>  <PubChem CID>
89649044

>  <Formula>
C25H21ClFNO4

>  <Molecular Weight>
453.894000

>  <IUPAC Name>
2-[4-chloro-2-(5-fluoro-2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-8-yl)phenyl]acetic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CC2=C(C=CC(=C21)F)C3=C(C=CC(=C3)Cl)CC(=O)O)C(=O)OCC4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CC2=C(C=CC(=C21)F)C3=C(C=CC(=C3)Cl)CC(=O)O)C(=O)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H21ClFNO4/c26-18-7-6-17(12-24(29)30)21(13-18)19-8-9-23(27)20-10-11-28(14-22(19)20)25(31)32-15-16-4-2-1-3-5-16/h1-9,13H,10-12,14-15H2,(H,29,30)

>  <InChI Key>
ABXJIOCMAXOXQE-UHFFFAOYSA-N

