
 CHEMBL3754524

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.4894    0.2416   -0.6888 C   0  0  0  0  0
    3.8246    0.0030    0.5689 N   0  0  0  0  0
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    4.9708    1.2224   -0.6670 H   0  0  0  0  0
    3.7432    0.2146   -1.4872 H   0  0  0  0  0
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    3.2350   -3.7216    1.7857 H   0  0  0  0  0
    6.5945   -3.6665    1.9357 H   0  0  0  0  0
    0.9537   -3.5391    1.6139 H   0  0  0  0  0
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    1.6517   -1.6367   -2.2017 H   0  0  0  0  0
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   -8.3126    0.0469    4.7960 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  1  0  0  0
  2  6  1  0  0  0
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  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3754524

>  <PubChem CID>
127035639

>  <Formula>
C27H26N2O4

>  <Molecular Weight>
442.515000

>  <IUPAC Name>
(3S)-3-[4-[[3-(3-methoxyphenyl)phenyl]methoxy]phenyl]-3-(1-methylimidazol-2-yl)propanoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C=CN=C1C(CC(=O)O)C2=CC=C(C=C2)OCC3=CC=CC(=C3)C4=CC(=CC=C4)OC

>  <Isomeric SMILES>
CN1C=CN=C1[C@@H](CC(=O)O)C2=CC=C(C=C2)OCC3=CC=CC(=C3)C4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C27H26N2O4/c1-29-14-13-28-27(29)25(17-26(30)31)20-9-11-23(12-10-20)33-18-19-5-3-6-21(15-19)22-7-4-8-24(16-22)32-2/h3-16,25H,17-18H2,1-2H3,(H,30,31)/t25-/m0/s1

>  <InChI Key>
BPLZXRTWEVKOLF-VWLOTQADSA-N

