
 CHEMBL3398224

 61 65  0  0  0  0  0  0  0  0999 V2000
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    1.2344    1.4381    0.8224 C   0  0  0  0  0
    2.0576    1.2658   -0.2634 O   0  0  0  0  0
    3.4544    1.2027    0.0005 C   0  0  0  0  0
    4.1835    2.5340   -0.0835 C   0  0  0  0  0
    3.7268    3.6272   -0.3729 O   0  0  0  0  0
    5.4930    2.4174    0.2316 O   0  0  0  0  0
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    0.3247   -0.5406   -0.8398 H   0  0  0  0  0
   -2.3341   -0.4247    2.4033 H   0  0  0  0  0
   -3.0439    1.1902    2.2173 H   0  0  0  0  0
   -3.0272    1.0342   -0.1992 H   0  0  0  0  0
   -4.0060   -1.6419    0.9507 H   0  0  0  0  0
   -4.4793   -0.9630   -0.6039 H   0  0  0  0  0
   -7.4196    2.3302    0.1352 H   0  0  0  0  0
   -6.8561    4.2540    2.8724 H   0  0  0  0  0
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    3.6609    0.7233    0.9653 H   0  0  0  0  0
    5.8349    3.3328    0.1489 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
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  2  0  0  0
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  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  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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 34 35  2  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398224

>  <PubChem CID>
118727303

>  <Formula>
C29H25FN2O4

>  <Molecular Weight>
484.527000

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

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

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

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

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

>  <InChI Key>
JYRBQGHUNILISR-UHFFFAOYSA-N

