
 CHEMBL3398206

 61 65  0  0  0  0  0  0  0  0999 V2000
   -2.6461    1.1421    0.1980 C   0  0  0  0  0
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   -5.5200    0.2450    2.8837 C   0  0  0  0  0
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   -5.8071    1.5359    0.8416 N   0  0  0  0  0
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   -9.1873    3.0534    3.4459 C   0  0  0  0  0
  -10.0731    3.8766    4.1435 C   0  0  0  0  0
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    0.0002   -2.0982   -0.6544 C   0  0  0  0  0
    1.3344   -1.8722   -0.9805 C   0  0  0  0  0
    1.8670   -0.5871   -0.8925 C   0  0  0  0  0
    1.0628    0.4814   -0.4865 C   0  0  0  0  0
    1.5187    1.7667   -0.3407 O   0  0  0  0  0
    2.6290    2.1392   -1.1479 C   0  0  0  0  0
    2.8653    3.6351   -1.0552 C   0  0  0  0  0
    2.2507    4.4602   -0.3955 O   0  0  0  0  0
    3.9082    4.0291   -1.8193 O   0  0  0  0  0
   -3.1787    1.9592    0.6961 H   0  0  0  0  0
   -2.9417    1.1623   -0.8591 H   0  0  0  0  0
   -0.8972    1.6071    1.3710 H   0  0  0  0  0
   -0.9222    2.3157   -0.2518 H   0  0  0  0  0
   -2.7649   -1.5314   -0.8884 H   0  0  0  0  0
   -2.3384   -2.2536    0.6677 H   0  0  0  0  0
   -2.6918   -0.2090    1.8656 H   0  0  0  0  0
   -4.7257   -1.4988    1.1372 H   0  0  0  0  0
   -4.8833   -0.4689   -0.2838 H   0  0  0  0  0
   -6.5881    1.0164    4.6068 H   0  0  0  0  0
   -7.2906    2.3846   -1.0861 H   0  0  0  0  0
   -8.0235    4.2677   -2.5032 H   0  0  0  0  0
   -8.1452    6.5625   -1.5638 H   0  0  0  0  0
   -7.4740    6.9723    0.7886 H   0  0  0  0  0
   -6.6671    5.1309    2.1874 H   0  0  0  0  0
   -9.5820    2.3272    2.7385 H   0  0  0  0  0
  -11.1434    3.7879    3.9748 H   0  0  0  0  0
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   -0.4017   -3.1065   -0.7300 H   0  0  0  0  0
    1.9627   -2.7009   -1.2962 H   0  0  0  0  0
    2.9174   -0.4561   -1.1273 H   0  0  0  0  0
    2.4321    1.8988   -2.1991 H   0  0  0  0  0
    3.5387    1.6474   -0.7856 H   0  0  0  0  0
    3.9516    4.9987   -1.6617 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  2  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  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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 12 21  1  0  0  0
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 31 32  1  0  0  0
 32 33  1  0  0  0
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 33 34  2  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398206

>  <PubChem CID>
118727285

>  <Formula>
C29H26N2O4

>  <Molecular Weight>
466.537000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C29H26N2O4/c32-27-17-25(21-8-3-1-4-9-21)29(22-10-5-2-6-11-22)30-31(27)18-20-14-15-24-23(16-20)12-7-13-26(24)35-19-28(33)34/h1-13,17,20H,14-16,18-19H2,(H,33,34)

>  <InChI Key>
YXWLJLGDPWJSAE-UHFFFAOYSA-N

