
 CHEMBL3398218

 65 69  0  0  0  0  0  0  0  0999 V2000
    1.9719   -0.6104    1.3575 C   0  0  0  0  0
    3.3101   -0.1930    1.6052 O   0  0  0  0  0
    3.6819    1.0201    1.0954 C   0  0  0  0  0
    5.0443    1.3143    1.2093 C   0  0  0  0  0
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    4.6206    5.7833   -0.0449 N   0  0  0  0  0
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    5.9832    7.1138   -1.5617 C   0  0  0  0  0
    6.3198    8.1714   -2.0870 O   0  0  0  0  0
    6.6099    5.8593   -2.0200 C   0  0  0  0  0
    6.2465    4.6662   -1.5336 C   0  0  0  0  0
    6.8016    3.4493   -2.1471 C   0  0  0  0  0
    5.9660    2.5476   -2.8210 C   0  0  0  0  0
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    2.9720    8.2971   -1.1491 C   0  0  0  0  0
    2.2025    9.5793   -0.8235 C   0  0  0  0  0
    1.0754    9.8004   -1.8332 C   0  0  0  0  0
    0.2148    8.5773   -2.0653 C   0  0  0  0  0
    0.6822    7.2987   -1.7055 C   0  0  0  0  0
    2.0192    7.0961   -1.0371 C   0  0  0  0  0
   -0.1249    6.1748   -1.9308 C   0  0  0  0  0
   -1.3693    6.3101   -2.5350 C   0  0  0  0  0
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   -1.0432    8.7069   -2.6910 C   0  0  0  0  0
   -1.3900    9.9783   -3.0685 O   0  0  0  0  0
   -2.7511   10.2511   -3.3509 C   0  0  0  0  0
   -3.6394   10.3115   -2.1224 C   0  0  0  0  0
   -4.4189    9.4491   -1.7475 O   0  0  0  0  0
   -3.5053   11.4616   -1.4288 O   0  0  0  0  0
    6.8554    2.7781    0.8640 F   0  0  0  0  0
    1.8603   -1.6268    1.7464 H   0  0  0  0  0
    1.7576   -0.6398    0.2836 H   0  0  0  0  0
    1.2570    0.0294    1.8853 H   0  0  0  0  0
    5.7192    0.6088    1.6849 H   0  0  0  0  0
    2.6579    3.8768   -0.4455 H   0  0  0  0  0
    1.7555    1.7781    0.4267 H   0  0  0  0  0
    7.3317    5.9734   -2.8204 H   0  0  0  0  0
    4.8966    2.7307   -2.8960 H   0  0  0  0  0
    5.8382    0.7023   -3.9291 H   0  0  0  0  0
    8.2763    0.2599   -3.8226 H   0  0  0  0  0
    9.7760    1.8551   -2.6566 H   0  0  0  0  0
    8.8517    3.8732   -1.5821 H   0  0  0  0  0
    4.8151    9.0374   -0.2724 H   0  0  0  0  0
    3.8774    8.0234    0.8264 H   0  0  0  0  0
    3.3290    8.3631   -2.1865 H   0  0  0  0  0
    2.8728   10.4469   -0.8391 H   0  0  0  0  0
    1.7850    9.5164    0.1903 H   0  0  0  0  0
    1.5063   10.1004   -2.7966 H   0  0  0  0  0
    0.4580   10.6306   -1.4701 H   0  0  0  0  0
    1.8320    6.8627    0.0190 H   0  0  0  0  0
    2.4948    6.2220   -1.4966 H   0  0  0  0  0
    0.2195    5.1859   -1.6375 H   0  0  0  0  0
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   -2.7947    7.6207   -3.4018 H   0  0  0  0  0
   -3.1770    9.5724   -4.0974 H   0  0  0  0  0
   -2.7930   11.2392   -3.8251 H   0  0  0  0  0
   -4.1005   11.3514   -0.6586 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 42  1  0  0  0
  5  6  2  0  0  0
  5 38  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 15  1  0  0  0
  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3398218

>  <PubChem CID>
118727297

>  <Formula>
C30H27FN2O5

>  <Molecular Weight>
514.553000

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

>  <Canonical SMILES>
COC1=CC(=C(C=C1)C2=NN(C(=O)C=C2C3=CC=CC=C3)CC4CCC5=C(C4)C=CC=C5OCC(=O)O)F

>  <Isomeric SMILES>
COC1=CC(=C(C=C1)C2=NN(C(=O)C=C2C3=CC=CC=C3)CC4CCC5=C(C4)C=CC=C5OCC(=O)O)F

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

>  <InChI Key>
SIPCNNPEUCKFSM-UHFFFAOYSA-N

