
 CHEMBL3398234

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.3135   -1.1001    0.4383 C   0  0  0  0  0
    2.1826   -0.1324   -0.5964 O   0  0  0  0  0
    2.9063    1.0215   -0.4627 C   0  0  0  0  0
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    4.4780    5.8680    0.1156 C   0  0  0  0  0
    5.3636    7.0439    0.1990 C   0  0  0  0  0
    6.5819    7.1169   -0.2152 N   0  0  0  0  0
    7.0995    6.0122   -0.8460 N   0  0  0  0  0
    6.3986    4.8225   -1.0239 C   0  0  0  0  0
    6.8637    3.8413   -1.6059 O   0  0  0  0  0
    8.4811    6.1450   -1.3178 C   0  0  0  0  0
    8.6297    6.9929   -2.5991 C   0  0  0  0  0
   10.1009    7.0261   -3.0362 C   0  0  0  0  0
   10.2842    7.7942   -4.3471 C   0  0  0  0  0
    9.5614    9.1208   -4.3921 C   0  0  0  0  0
    8.5229    9.3956   -3.4832 C   0  0  0  0  0
    8.1415    8.4335   -2.3868 C   0  0  0  0  0
    7.8450   10.6222   -3.5471 C   0  0  0  0  0
    8.1719   11.5614   -4.5170 C   0  0  0  0  0
    9.1823   11.2864   -5.4345 C   0  0  0  0  0
    9.8689   10.0680   -5.3902 C   0  0  0  0  0
   10.8923    9.7518   -6.2486 O   0  0  0  0  0
   10.7674   10.2305   -7.5821 C   0  0  0  0  0
   11.3893   11.5940   -7.8490 C   0  0  0  0  0
   12.0145   12.3016   -7.0773 O   0  0  0  0  0
   11.1625   12.0162   -9.1134 O   0  0  0  0  0
    3.1322    5.9701    0.6977 C   0  0  0  0  0
    2.0416    6.3276   -0.1054 C   0  0  0  0  0
    0.7746    6.4834    0.4600 C   0  0  0  0  0
    0.5911    6.2834    1.8274 C   0  0  0  0  0
    1.6717    5.9236    2.6315 C   0  0  0  0  0
    2.9400    5.7678    2.0698 C   0  0  0  0  0
    3.9107    0.5763    1.6605 F   0  0  0  0  0
    1.6928   -1.9605    0.1699 H   0  0  0  0  0
    1.9413   -0.7112    1.3916 H   0  0  0  0  0
    3.3466   -1.4531    0.5232 H   0  0  0  0  0
    5.0598    2.8321    1.4458 H   0  0  0  0  0
    3.3333    3.8034   -2.3921 H   0  0  0  0  0
    2.1317    1.6482   -2.3727 H   0  0  0  0  0
    4.9299    7.9349    0.6848 H   0  0  0  0  0
    8.8933    5.1452   -1.4982 H   0  0  0  0  0
    9.0662    6.5801   -0.4978 H   0  0  0  0  0
    8.0345    6.5319   -3.3992 H   0  0  0  0  0
   10.4866    6.0072   -3.1627 H   0  0  0  0  0
   10.7070    7.4974   -2.2508 H   0  0  0  0  0
    9.9157    7.1792   -5.1776 H   0  0  0  0  0
   11.3595    7.9479   -4.4991 H   0  0  0  0  0
    8.5446    8.8301   -1.4456 H   0  0  0  0  0
    7.0480    8.4304   -2.3134 H   0  0  0  0  0
    7.0605   10.8503   -2.8285 H   0  0  0  0  0
    7.6493   12.5133   -4.5507 H   0  0  0  0  0
    9.4293   12.0582   -6.1539 H   0  0  0  0  0
    9.7202   10.2297   -7.9092 H   0  0  0  0  0
   11.3070    9.5168   -8.2150 H   0  0  0  0  0
   11.5951   12.8962   -9.1461 H   0  0  0  0  0
    2.1694    6.4970   -1.1724 H   0  0  0  0  0
   -0.0694    6.7657   -0.1648 H   0  0  0  0  0
   -0.3953    6.4090    2.2675 H   0  0  0  0  0
    1.5266    5.7686    3.6978 H   0  0  0  0  0
    3.7741    5.4948    2.7125 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 42  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 60  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 61  1  0  0  0
 34 35  2  0  0  0
 34 62  1  0  0  0
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 36 37  2  0  0  0
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 37 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398234

>  <PubChem CID>
118727313

>  <Formula>
C30H27FN2O5

>  <Molecular Weight>
514.553000

>  <IUPAC Name>
2-[[6-[[5-(3-fluoro-4-methoxyphenyl)-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>
7

>  <Canonical SMILES>
COC1=C(C=C(C=C1)C2=C(C=NN(C2=O)CC3CCC4=C(C3)C=CC=C4OCC(=O)O)C5=CC=CC=C5)F

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)C2=C(C=NN(C2=O)CC3CCC4=C(C3)C=CC=C4OCC(=O)O)C5=CC=CC=C5)F

>  <InChI Std. ID>
InChI=1S/C30H27FN2O5/c1-37-27-13-11-22(15-25(27)31)29-24(20-6-3-2-4-7-20)16-32-33(30(29)36)17-19-10-12-23-21(14-19)8-5-9-26(23)38-18-28(34)35/h2-9,11,13,15-16,19H,10,12,14,17-18H2,1H3,(H,34,35)

>  <InChI Key>
POSRYNRAWSTWPY-UHFFFAOYSA-N

