
 CHEMBL3398229

 65 69  0  0  0  0  0  0  0  0999 V2000
    2.3850    1.0185    3.6748 C   0  0  0  0  0
    1.7950    1.4443    2.4529 O   0  0  0  0  0
    2.6244    1.9867    1.5088 C   0  0  0  0  0
    1.9701    2.3886    0.3409 C   0  0  0  0  0
    2.6813    2.9504   -0.7198 C   0  0  0  0  0
    4.0633    3.1158   -0.6238 C   0  0  0  0  0
    4.7416    2.7338    0.5414 C   0  0  0  0  0
    4.0089    2.1653    1.5977 C   0  0  0  0  0
    4.6777    1.7921    2.7013 F   0  0  0  0  0
    6.2070    2.8851    0.6613 C   0  0  0  0  0
    6.8921    4.0446    0.5900 C   0  0  0  0  0
    8.3899    4.0272    0.7233 C   0  0  0  0  0
    9.0285    5.0791    0.6805 O   0  0  0  0  0
    8.9965    2.7826    0.8466 N   0  0  0  0  0
    8.3113    1.5996    0.9285 N   0  0  0  0  0
    7.0245    1.6662    0.8650 C   0  0  0  0  0
   10.4553    2.6720    0.8114 C   0  0  0  0  0
   10.9830    2.3779   -0.6055 C   0  0  0  0  0
   12.4928    2.1190   -0.5794 C   0  0  0  0  0
   12.9940    1.6880   -1.9593 C   0  0  0  0  0
   12.4839    2.5471   -3.0941 C   0  0  0  0  0
   11.3754    3.3951   -2.9105 C   0  0  0  0  0
   10.6953    3.5376   -1.5712 C   0  0  0  0  0
   10.9059    4.1697   -3.9820 C   0  0  0  0  0
   11.4945    4.0702   -5.2387 C   0  0  0  0  0
   12.5699    3.2081   -5.4350 C   0  0  0  0  0
   13.0808    2.4645   -4.3663 C   0  0  0  0  0
   14.1065    1.5667   -4.5245 O   0  0  0  0  0
   15.2416    2.0659   -5.2179 C   0  0  0  0  0
   16.0813    3.0523   -4.4266 C   0  0  0  0  0
   16.0784    4.2674   -4.5427 O   0  0  0  0  0
   16.9023    2.4546   -3.5372 O   0  0  0  0  0
    6.2329    5.3455    0.3281 C   0  0  0  0  0
    6.4970    6.0215   -0.8740 C   0  0  0  0  0
    5.8804    7.2421   -1.1511 C   0  0  0  0  0
    4.9941    7.7979   -0.2317 C   0  0  0  0  0
    4.7293    7.1382    0.9676 C   0  0  0  0  0
    5.3486    5.9178    1.2507 C   0  0  0  0  0
    1.5864    0.6209    4.3088 H   0  0  0  0  0
    2.8408    1.8594    4.2073 H   0  0  0  0  0
    3.1043    0.2105    3.5061 H   0  0  0  0  0
    0.8925    2.2593    0.2566 H   0  0  0  0  0
    2.1574    3.2586   -1.6212 H   0  0  0  0  0
    4.6004    3.5490   -1.4653 H   0  0  0  0  0
    6.4624    0.7193    0.9382 H   0  0  0  0  0
   10.7410    1.8644    1.4968 H   0  0  0  0  0
   10.9022    3.5940    1.2015 H   0  0  0  0  0
   10.4838    1.4743   -0.9834 H   0  0  0  0  0
   12.7395    1.3393    0.1510 H   0  0  0  0  0
   13.0196    3.0292   -0.2632 H   0  0  0  0  0
   12.6774    0.6545   -2.1485 H   0  0  0  0  0
   14.0903    1.7027   -1.9414 H   0  0  0  0  0
   11.0268    4.4861   -1.1300 H   0  0  0  0  0
    9.6137    3.6042   -1.7386 H   0  0  0  0  0
   10.0663    4.8469   -3.8396 H   0  0  0  0  0
   11.1068    4.6558   -6.0680 H   0  0  0  0  0
   12.9763    3.1140   -6.4360 H   0  0  0  0  0
   14.9991    2.4989   -6.1942 H   0  0  0  0  0
   15.8828    1.2068   -5.4498 H   0  0  0  0  0
   17.3630    3.2022   -3.1019 H   0  0  0  0  0
    7.1982    5.6084   -1.5960 H   0  0  0  0  0
    6.1014    7.7623   -2.0797 H   0  0  0  0  0
    4.5187    8.7520   -0.4452 H   0  0  0  0  0
    4.0455    7.5779    1.6884 H   0  0  0  0  0
    5.1380    5.4252    2.1968 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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  5  6  2  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
 10 16  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
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 15 16  2  0  0  0
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 18 23  1  0  0  0
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 19 50  1  0  0  0
 20 21  1  0  0  0
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 26 57  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 30  1  0  0  0
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 29 59  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 38  1  0  0  0
 34 35  1  0  0  0
 34 61  1  0  0  0
 35 36  2  0  0  0
 35 62  1  0  0  0
 36 37  1  0  0  0
 36 63  1  0  0  0
 37 38  2  0  0  0
 37 64  1  0  0  0
 38 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398229

>  <PubChem CID>
118727308

>  <Formula>
C30H27FN2O5

>  <Molecular Weight>
514.553000

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

>  <Canonical SMILES>
COC1=CC=CC(=C1F)C2=C(C(=O)N(N=C2)CC3CCC4=C(C3)C=CC=C4OCC(=O)O)C5=CC=CC=C5

>  <Isomeric SMILES>
COC1=CC=CC(=C1F)C2=C(C(=O)N(N=C2)CC3CCC4=C(C3)C=CC=C4OCC(=O)O)C5=CC=CC=C5

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

>  <InChI Key>
DRHFFSGZGPTTFC-UHFFFAOYSA-N

