
 CHEMBL3398217

 61 65  0  0  0  0  0  0  0  0999 V2000
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    2.4582    0.8996    0.2139 O   0  0  0  0  0
    3.8193    0.5910    0.4733 C   0  0  0  0  0
    4.0917   -0.8885    0.6715 C   0  0  0  0  0
    4.2178   -1.4691    1.7372 O   0  0  0  0  0
    4.2088   -1.5651   -0.4914 O   0  0  0  0  0
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   -2.7270    0.4513    2.4476 H   0  0  0  0  0
   -2.5527    0.6734    0.0348 H   0  0  0  0  0
   -3.7150   -2.0673    0.7940 H   0  0  0  0  0
   -3.9877   -1.2673   -0.7521 H   0  0  0  0  0
   -6.8754   -0.0250    3.5746 H   0  0  0  0  0
   -6.4506    4.1486    1.0919 H   0  0  0  0  0
   -7.2586    5.9234   -0.4488 H   0  0  0  0  0
   -7.9424    3.0065   -3.5142 H   0  0  0  0  0
   -7.1503    1.2011   -1.9914 H   0  0  0  0  0
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    4.2507    1.1551    1.3060 H   0  0  0  0  0
    4.3959    0.9133   -0.4025 H   0  0  0  0  0
    4.3642   -2.4914   -0.2118 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
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  2 40  1  0  0  0
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  3 31  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
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  5 41  1  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  7 45  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398217

>  <PubChem CID>
118727296

>  <Formula>
C29H25FN2O4

>  <Molecular Weight>
484.527000

>  <IUPAC Name>
2-[[6-[[3-(4-fluorophenyl)-6-oxo-4-phenylpyridazin-1-yl]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CC2=C(CC1CN3C(=O)C=C(C(=N3)C4=CC=C(C=C4)F)C5=CC=CC=C5)C=CC=C2OCC(=O)O

>  <Isomeric SMILES>
C1CC2=C(CC1CN3C(=O)C=C(C(=N3)C4=CC=C(C=C4)F)C5=CC=CC=C5)C=CC=C2OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C29H25FN2O4/c30-23-12-10-21(11-13-23)29-25(20-5-2-1-3-6-20)16-27(33)32(31-29)17-19-9-14-24-22(15-19)7-4-8-26(24)36-18-28(34)35/h1-8,10-13,16,19H,9,14-15,17-18H2,(H,34,35)

>  <InChI Key>
HWMMFHGSAFFBTJ-UHFFFAOYSA-N

