
 CHEMBL3398230

 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.2694    1.0577   -0.0021 C   0  0  0  0  0
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   -7.0141    0.7513    2.3058 C   0  0  0  0  0
   -6.1055   -0.2918    2.8256 C   0  0  0  0  0
   -5.1038   -0.8187    2.2040 N   0  0  0  0  0
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   -8.9080    0.6581   -0.6689 F   0  0  0  0  0
    1.2168   -1.4227   -0.1220 C   0  0  0  0  0
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    2.6698    0.4739    0.2202 C   0  0  0  0  0
    1.5590    1.3082    0.3750 C   0  0  0  0  0
    1.6356    2.6549    0.6245 O   0  0  0  0  0
    2.8544    3.1365    1.1755 C   0  0  0  0  0
    2.7277    4.6076    1.5248 C   0  0  0  0  0
    1.7282    5.3064    1.5105 O   0  0  0  0  0
    3.9152    5.1426    1.8917 O   0  0  0  0  0
   -3.0776    1.6972    0.3674 H   0  0  0  0  0
   -2.3453    1.0464   -1.0976 H   0  0  0  0  0
   -0.9999    1.9778    1.4702 H   0  0  0  0  0
   -0.7989    2.5995   -0.1765 H   0  0  0  0  0
   -1.4819   -1.4032   -1.1398 H   0  0  0  0  0
   -1.2734   -2.2068    0.4227 H   0  0  0  0  0
   -2.2641   -0.3403    1.6303 H   0  0  0  0  0
   -3.7497   -2.0701    0.5168 H   0  0  0  0  0
   -3.9462   -0.9880   -0.8568 H   0  0  0  0  0
   -6.3173   -0.6389    3.8516 H   0  0  0  0  0
   -6.9939    2.7473    4.1627 H   0  0  0  0  0
   -8.8715    3.4401    5.6121 H   0  0  0  0  0
  -11.0676    2.3001    5.4436 H   0  0  0  0  0
  -11.3923    0.4658    3.8051 H   0  0  0  0  0
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    1.0984   -2.4864   -0.3169 H   0  0  0  0  0
    3.3644   -1.5288   -0.1637 H   0  0  0  0  0
    3.6845    0.8519    0.2754 H   0  0  0  0  0
    3.6606    3.0485    0.4397 H   0  0  0  0  0
    3.0913    2.5971    2.1002 H   0  0  0  0  0
    3.6976    6.0829    2.0668 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
  3 31  1  0  0  0
  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
 11 12  2  0  0  0
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 29 30  1  0  0  0
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 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
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 34 36  1  0  0  0
 34 35  2  0  0  0
 36 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398230

>  <PubChem CID>
118727309

>  <Formula>
C29H25FN2O4

>  <Molecular Weight>
484.527000

>  <IUPAC Name>
2-[[6-[[5-(2-fluorophenyl)-6-oxo-4-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)C5=CC=CC=C5F)C=CC=C2OCC(=O)O

>  <Isomeric SMILES>
C1CC2=C(CC1CN3C(=O)C(=C(C=N3)C4=CC=CC=C4)C5=CC=CC=C5F)C=CC=C2OCC(=O)O

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

>  <InChI Key>
CAAUTBHINKSZSN-UHFFFAOYSA-N

