
 CHEMBL3398222

 61 65  0  0  0  0  0  0  0  0999 V2000
   -3.0365    1.4116    0.1114 C   0  0  0  0  0
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   -5.1782    0.1215    1.8788 N   0  0  0  0  0
   -5.0313   -0.2591    3.2101 C   0  0  0  0  0
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   -5.7774    0.5571    4.2265 C   0  0  0  0  0
   -6.5109    1.6125    3.8227 C   0  0  0  0  0
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   -5.9536    1.1729    1.4565 N   0  0  0  0  0
   -7.2450    2.5273    4.7071 C   0  0  0  0  0
   -6.6220    3.6894    5.1807 C   0  0  0  0  0
   -7.3253    4.5841    5.9884 C   0  0  0  0  0
   -8.6521    4.3231    6.3269 C   0  0  0  0  0
   -9.2773    3.1669    5.8610 C   0  0  0  0  0
   -8.5773    2.2707    5.0512 C   0  0  0  0  0
   -5.6747    0.1968    5.6550 C   0  0  0  0  0
   -4.6137    0.6796    6.4322 C   0  0  0  0  0
   -4.5327    0.3599    7.7883 C   0  0  0  0  0
   -5.5088   -0.4444    8.3753 C   0  0  0  0  0
   -6.5643   -0.9336    7.6076 C   0  0  0  0  0
   -6.6477   -0.6165    6.2515 C   0  0  0  0  0
   -0.2399   -1.1852   -1.8058 C   0  0  0  0  0
    0.9193   -0.6881   -2.3941 C   0  0  0  0  0
    1.2640    0.6536   -2.2364 C   0  0  0  0  0
    0.4545    1.5042   -1.4793 C   0  0  0  0  0
    0.6983    2.8453   -1.3303 O   0  0  0  0  0
    2.0504    3.2578   -1.1840 C   0  0  0  0  0
    2.6186    3.0884    0.2141 C   0  0  0  0  0
    2.0343    2.7514    1.2302 O   0  0  0  0  0
    3.9312    3.4059    0.2695 O   0  0  0  0  0
   -3.5340    2.0571    0.8428 H   0  0  0  0  0
   -3.5939    1.5019   -0.8301 H   0  0  0  0  0
   -1.1367    2.0567    0.9005 H   0  0  0  0  0
   -1.6762    2.9177   -0.5494 H   0  0  0  0  0
   -3.0360   -1.0719   -1.3358 H   0  0  0  0  0
   -2.1471   -1.9090   -0.0577 H   0  0  0  0  0
   -2.4612   -0.1122    1.5106 H   0  0  0  0  0
   -4.3980   -1.6498    1.1101 H   0  0  0  0  0
   -5.0583   -0.5423   -0.0895 H   0  0  0  0  0
   -7.1788    2.7094    2.0474 H   0  0  0  0  0
   -5.5875    3.9071    4.9240 H   0  0  0  0  0
   -6.8383    5.4850    6.3533 H   0  0  0  0  0
   -9.1992    5.0209    6.9560 H   0  0  0  0  0
  -10.3112    2.9641    6.1286 H   0  0  0  0  0
   -9.0791    1.3746    4.6935 H   0  0  0  0  0
   -3.8427    1.3017    5.9860 H   0  0  0  0  0
   -3.7066    0.7340    8.3861 H   0  0  0  0  0
   -5.4447   -0.6945    9.4323 H   0  0  0  0  0
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   -7.4742   -1.0102    5.6645 H   0  0  0  0  0
   -0.5020   -2.2314   -1.9498 H   0  0  0  0  0
    1.5467   -1.3435   -2.9923 H   0  0  0  0  0
    2.1495    1.0088   -2.7500 H   0  0  0  0  0
    2.0622    4.3342   -1.3924 H   0  0  0  0  0
    2.7200    2.7925   -1.9132 H   0  0  0  0  0
    4.1598    3.2818    1.2147 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
 11 21  1  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 15 16  2  0  0  0
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 24 25  1  0  0  0
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 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 58  1  0  0  0
 30 31  1  0  0  0
 31 32  1  0  0  0
 32 33  1  0  0  0
 32 59  1  0  0  0
 32 60  1  0  0  0
 33 35  1  0  0  0
 33 34  2  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3398222

>  <PubChem CID>
118727301

>  <Formula>
C29H26N2O4

>  <Molecular Weight>
466.537000

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

>  <XlogP>
4.9

>  <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(33)19-35-26-13-7-12-23-16-20(14-15-24(23)26)18-31-29(34)28(22-10-5-2-6-11-22)25(17-30-31)21-8-3-1-4-9-21/h1-13,17,20H,14-16,18-19H2,(H,32,33)

>  <InChI Key>
IAGFPTIINWCRHK-UHFFFAOYSA-N

