
 CHEMBL3398209

 64 68  0  0  0  0  0  0  0  0999 V2000
    2.1261    0.8690    2.3271 C   0  0  0  0  0
    2.8528    0.5732    1.0485 C   0  0  0  0  0
    2.8038    1.4736   -0.0212 C   0  0  0  0  0
    3.4777    1.1935   -1.2077 C   0  0  0  0  0
    4.2045    0.0098   -1.3341 C   0  0  0  0  0
    4.2845   -0.9010   -0.2680 C   0  0  0  0  0
    3.6198   -0.5961    0.9278 C   0  0  0  0  0
    5.0529   -2.1494   -0.4300 C   0  0  0  0  0
    6.3489   -2.0694   -0.7562 C   0  0  0  0  0
    7.1747   -3.2674   -0.9911 C   0  0  0  0  0
    8.3470   -3.1198   -1.3277 O   0  0  0  0  0
    6.5340   -4.4858   -0.8488 N   0  0  0  0  0
    5.2272   -4.6186   -0.4500 N   0  0  0  0  0
    4.5313   -3.5394   -0.2475 C   0  0  0  0  0
    3.1385   -3.7266    0.2319 C   0  0  0  0  0
    2.9416   -4.4721    1.4015 C   0  0  0  0  0
    1.6528   -4.6618    1.8981 C   0  0  0  0  0
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    2.0431   -3.2067   -0.4627 C   0  0  0  0  0
    7.2291   -5.7285   -1.1778 C   0  0  0  0  0
    6.9267   -6.2110   -2.6089 C   0  0  0  0  0
    7.5007   -7.6133   -2.8344 C   0  0  0  0  0
    7.0874   -8.1545   -4.2033 C   0  0  0  0  0
    7.3011   -7.1763   -5.3365 C   0  0  0  0  0
    7.4689   -5.8025   -5.0718 C   0  0  0  0  0
    7.5083   -5.2572   -3.6637 C   0  0  0  0  0
    7.6580   -4.9106   -6.1366 C   0  0  0  0  0
    7.6466   -5.3663   -7.4508 C   0  0  0  0  0
    7.4532   -6.7207   -7.7194 C   0  0  0  0  0
    7.2858   -7.6307   -6.6720 C   0  0  0  0  0
    7.0378   -8.9676   -6.8522 O   0  0  0  0  0
    7.5914   -9.5894   -7.9999 C   0  0  0  0  0
    9.0949   -9.7873   -7.9410 C   0  0  0  0  0
    9.9392   -9.1142   -8.5108 O   0  0  0  0  0
    9.4604  -10.8386   -7.1765 O   0  0  0  0  0
    1.3211    1.5938    2.1648 H   0  0  0  0  0
    2.8192    1.2762    3.0691 H   0  0  0  0  0
    1.6657   -0.0414    2.7254 H   0  0  0  0  0
    2.2355    2.3975    0.0617 H   0  0  0  0  0
    3.4332    1.8952   -2.0369 H   0  0  0  0  0
    4.7078   -0.1950   -2.2773 H   0  0  0  0  0
    3.6791   -1.2785    1.7740 H   0  0  0  0  0
    6.8657   -1.1268   -0.8947 H   0  0  0  0  0
    3.7918   -4.9027    1.9266 H   0  0  0  0  0
    1.5003   -5.2360    2.8084 H   0  0  0  0  0
   -0.4441   -4.2651    1.6092 H   0  0  0  0  0
   -0.1007   -2.9838   -0.4870 H   0  0  0  0  0
    2.1798   -2.6554   -1.3883 H   0  0  0  0  0
    6.9097   -6.4835   -0.4486 H   0  0  0  0  0
    8.3083   -5.5902   -1.0418 H   0  0  0  0  0
    5.8367   -6.2592   -2.7419 H   0  0  0  0  0
    7.1516   -8.3038   -2.0575 H   0  0  0  0  0
    8.5962   -7.5823   -2.7643 H   0  0  0  0  0
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    8.5563   -5.0320   -3.4273 H   0  0  0  0  0
    6.9501   -4.3135   -3.6385 H   0  0  0  0  0
    7.8111   -3.8511   -5.9416 H   0  0  0  0  0
    7.7805   -4.6638   -8.2693 H   0  0  0  0  0
    7.4201   -7.0240   -8.7594 H   0  0  0  0  0
    7.3138   -9.0956   -8.9366 H   0  0  0  0  0
    7.1401  -10.5865   -8.0762 H   0  0  0  0  0
   10.4396  -10.8305   -7.2103 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 43  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 13 14  2  0  0  0
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 24 25  1  0  0  0
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 25 26  2  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
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 27 58  1  0  0  0
 28 29  2  0  0  0
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 29 30  1  0  0  0
 29 60  1  0  0  0
 30 31  2  0  0  0
 30 61  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 34 36  1  0  0  0
 34 35  2  0  0  0
 36 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398209

>  <PubChem CID>
118727288

>  <Formula>
C30H28N2O4

>  <Molecular Weight>
480.564000

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

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C30H28N2O4/c1-20-7-5-10-23(15-20)26-17-28(33)32(31-30(26)22-8-3-2-4-9-22)18-21-13-14-25-24(16-21)11-6-12-27(25)36-19-29(34)35/h2-12,15,17,21H,13-14,16,18-19H2,1H3,(H,34,35)

>  <InChI Key>
DWWOTQACOVJOEC-UHFFFAOYSA-N

