
 CHEMBL3398220

 68 72  0  0  0  0  0  0  0  0999 V2000
    1.4480   -0.1150    2.2489 C   0  0  0  0  0
    2.7819   -0.0757    1.5636 C   0  0  0  0  0
    3.7921   -0.9722    1.9383 C   0  0  0  0  0
    5.0292   -0.9595    1.2894 C   0  0  0  0  0
    5.2503   -0.0666    0.2388 C   0  0  0  0  0
    4.2536    0.8412   -0.1324 C   0  0  0  0  0
    3.0207    0.8288    0.5216 C   0  0  0  0  0
    6.5514   -0.0021   -0.4723 C   0  0  0  0  0
    7.1605    1.1438   -0.4876 N   0  0  0  0  0
    8.3401    1.2462   -1.1846 N   0  0  0  0  0
    8.9330    0.1896   -1.8581 C   0  0  0  0  0
    9.9902    0.2485   -2.4814 O   0  0  0  0  0
    8.2066   -1.0929   -1.8189 C   0  0  0  0  0
    7.0518   -1.2276   -1.1561 C   0  0  0  0  0
    6.3500   -2.5135   -1.2229 C   0  0  0  0  0
    5.3485   -2.7203   -2.1797 C   0  0  0  0  0
    4.7161   -3.9615   -2.2918 C   0  0  0  0  0
    5.0569   -4.9900   -1.4127 C   0  0  0  0  0
    6.0534   -4.7908   -0.4538 C   0  0  0  0  0
    6.7101   -3.5636   -0.3697 C   0  0  0  0  0
    3.7771   -4.0442   -3.2832 O   0  0  0  0  0
    3.4522   -5.3571   -3.7275 C   0  0  0  0  0
    8.9722    2.5634   -1.1780 C   0  0  0  0  0
    8.0526    3.6832   -1.6958 C   0  0  0  0  0
    7.6189    3.4556   -3.1474 C   0  0  0  0  0
    6.6133    4.5251   -3.5747 C   0  0  0  0  0
    7.0483    5.9349   -3.2408 C   0  0  0  0  0
    8.0549    6.1670   -2.2818 C   0  0  0  0  0
    8.7752    5.0338   -1.5904 C   0  0  0  0  0
    8.4418    7.4827   -1.9895 C   0  0  0  0  0
    7.8168    8.5594   -2.6120 C   0  0  0  0  0
    6.7981    8.3360   -3.5368 C   0  0  0  0  0
    6.4130    7.0314   -3.8579 C   0  0  0  0  0
    5.3812    6.7395   -4.7135 O   0  0  0  0  0
    5.2091    7.6397   -5.8037 C   0  0  0  0  0
    4.1852    7.0871   -6.7759 C   0  0  0  0  0
    3.4049    6.1616   -6.6080 O   0  0  0  0  0
    4.1707    7.7705   -7.9424 O   0  0  0  0  0
    0.8622   -0.9619    1.8789 H   0  0  0  0  0
    0.8811    0.8045    2.0688 H   0  0  0  0  0
    1.5759   -0.2126    3.3323 H   0  0  0  0  0
    3.6215   -1.6811    2.7454 H   0  0  0  0  0
    5.8096   -1.6371    1.6206 H   0  0  0  0  0
    4.4342    1.5588   -0.9291 H   0  0  0  0  0
    2.2517    1.5342    0.2149 H   0  0  0  0  0
    8.6602   -1.9010   -2.3812 H   0  0  0  0  0
    5.0669   -1.9212   -2.8626 H   0  0  0  0  0
    4.5613   -5.9543   -1.4462 H   0  0  0  0  0
    6.3197   -5.5968    0.2258 H   0  0  0  0  0
    7.4951   -3.4295    0.3713 H   0  0  0  0  0
    2.8456   -5.2625   -4.6333 H   0  0  0  0  0
    2.8545   -5.8865   -2.9793 H   0  0  0  0  0
    4.3521   -5.9251   -3.9878 H   0  0  0  0  0
    9.8974    2.5370   -1.7646 H   0  0  0  0  0
    9.2605    2.7676   -0.1393 H   0  0  0  0  0
    7.1504    3.7220   -1.0695 H   0  0  0  0  0
    7.1565    2.4702   -3.2742 H   0  0  0  0  0
    8.4961    3.4835   -3.8072 H   0  0  0  0  0
    5.6529    4.3381   -3.0783 H   0  0  0  0  0
    6.4555    4.4263   -4.6552 H   0  0  0  0  0
    9.7765    4.9586   -2.0346 H   0  0  0  0  0
    8.9049    5.2807   -0.5290 H   0  0  0  0  0
    9.2305    7.6728   -1.2647 H   0  0  0  0  0
    8.1136    9.5750   -2.3645 H   0  0  0  0  0
    6.3063    9.1998   -3.9697 H   0  0  0  0  0
    6.1568    7.7632   -6.3411 H   0  0  0  0  0
    4.8205    8.6009   -5.4521 H   0  0  0  0  0
    3.4773    7.3139   -8.4664 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  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  4  5  2  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 44  1  0  0  0
  7 45  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
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 13 14  2  0  0  0
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 21 22  1  0  0  0
 22 51  1  0  0  0
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 24 29  1  0  0  0
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 25 26  1  0  0  0
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 27 33  1  0  0  0
 27 28  2  0  0  0
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 29 61  1  0  0  0
 29 62  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 64  1  0  0  0
 32 33  2  0  0  0
 32 65  1  0  0  0
 33 34  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
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 36 38  1  0  0  0
 36 37  2  0  0  0
 38 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398220

>  <PubChem CID>
118727299

>  <Formula>
C31H30N2O5

>  <Molecular Weight>
510.590000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NN(C(=O)C=C2C3=CC(=CC=C3)OC)CC4CCC5=C(C4)C=CC=C5OCC(=O)O

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NN(C(=O)C=C2C3=CC(=CC=C3)OC)CC4CCC5=C(C4)C=CC=C5OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C31H30N2O5/c1-20-9-12-22(13-10-20)31-27(24-5-3-7-25(16-24)37-2)17-29(34)33(32-31)18-21-11-14-26-23(15-21)6-4-8-28(26)38-19-30(35)36/h3-10,12-13,16-17,21H,11,14-15,18-19H2,1-2H3,(H,35,36)

>  <InChI Key>
DXCNYEIWUOLVFU-UHFFFAOYSA-N

