
 CHEMBL3398237

 57 60  0  0  0  0  0  0  0  0999 V2000
    1.4357    1.0734   -0.8086 C   0  0  0  0  0
    2.1011    1.7198    0.4015 C   0  0  0  0  0
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    5.0058    2.6580    4.1577 O   0  0  0  0  0
    4.8022    4.2840    2.6475 O   0  0  0  0  0
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    2.4344   -4.8607   -1.2460 N   0  0  0  0  0
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    1.0585   -6.2820   -5.8183 C   0  0  0  0  0
    2.2713   -5.7731   -5.3545 C   0  0  0  0  0
    2.5071   -5.6750   -3.9827 C   0  0  0  0  0
    1.9475    1.4091   -1.7179 H   0  0  0  0  0
    0.3937    1.4065   -0.8893 H   0  0  0  0  0
    3.1908    1.7175    0.2662 H   0  0  0  0  0
    1.7826    2.7675    0.4399 H   0  0  0  0  0
    1.2629   -2.1268    2.9689 H   0  0  0  0  0
    1.2719   -0.8730    5.0557 H   0  0  0  0  0
    1.5701    1.5532    5.0703 H   0  0  0  0  0
    2.5582    3.3904    4.8535 H   0  0  0  0  0
    2.6265    4.7542    3.7864 H   0  0  0  0  0
    5.7453    4.0221    2.5921 H   0  0  0  0  0
    1.3360   -0.9368   -1.7024 H   0  0  0  0  0
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    2.1474   -8.6181   -1.7810 H   0  0  0  0  0
    1.2024  -10.3638   -0.3066 H   0  0  0  0  0
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    3.4488   -5.2634   -3.6260 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
  1 34  1  0  0  0
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  2 35  1  0  0  0
  2 36  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4 14  1  0  0  0
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  5 37  1  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
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  8  9  1  0  0  0
  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3398237

>  <PubChem CID>
118727316

>  <Formula>
C27H25NO4

>  <Molecular Weight>
427.500000

>  <IUPAC Name>
2-[[5-[2-(benzhydrylideneamino)oxyethyl]-7,8-dihydronaphthalen-1-yl]oxy]acetic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC2=C(C=CC=C2OCC(=O)O)C(=C1)CCON=C(C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CC2=C(C=CC=C2OCC(=O)O)C(=C1)CCON=C(C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H25NO4/c29-26(30)19-31-25-16-8-14-23-20(13-7-15-24(23)25)17-18-32-28-27(21-9-3-1-4-10-21)22-11-5-2-6-12-22/h1-6,8-14,16H,7,15,17-19H2,(H,29,30)

>  <InChI Key>
CZDDMWZOGMIGCL-UHFFFAOYSA-N

