
 CHEMBL2391271

 61 65  0  0  0  0  0  0  0  0999 V2000
    1.3329   -0.6982    1.3988 C   0  0  0  0  0
    2.7631   -0.5923    0.9569 C   0  0  0  0  0
    3.7131   -1.5239    1.3907 C   0  0  0  0  0
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    6.8556   -0.2356   -0.3279 C   0  0  0  0  0
    7.3672    0.9426   -0.5102 N   0  0  0  0  0
    8.6574    1.0152   -0.9864 N   0  0  0  0  0
    9.4738   -0.0851   -1.2268 C   0  0  0  0  0
   10.6362    0.0080   -1.6110 O   0  0  0  0  0
    8.8624   -1.4184   -0.9886 C   0  0  0  0  0
    7.5849   -1.4907   -0.5975 C   0  0  0  0  0
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    9.9110   -3.4584    0.0388 C   0  0  0  0  0
    9.0220   -4.5022    0.3553 C   0  0  0  0  0
    9.1530   -5.2122    1.5501 C   0  0  0  0  0
   10.1958   -4.8940    2.4213 C   0  0  0  0  0
   11.0905   -3.8680    2.1145 C   0  0  0  0  0
   10.9443   -3.1457    0.9312 C   0  0  0  0  0
    8.3345   -6.2214    1.9769 O   0  0  0  0  0
    7.2034   -6.5208    1.1677 C   0  0  0  0  0
    9.1778    2.3577   -1.2445 C   0  0  0  0  0
    9.9914    2.9275   -0.0787 C   0  0  0  0  0
   10.6490    3.9560   -0.2297 O   0  0  0  0  0
    9.8228    2.2401    1.1101 N   0  0  0  0  0
   10.4635    2.4623    2.3431 C   0  0  0  0  0
   10.0882    1.6367    3.4125 C   0  0  0  0  0
   10.6932    1.8379    4.6366 C   0  0  0  0  0
   11.6456    2.8096    4.8240 C   0  0  0  0  0
   12.0498    3.6282    3.7953 C   0  0  0  0  0
   11.4504    3.4474    2.5419 C   0  0  0  0  0
   12.1075    2.8468    6.1016 O   0  0  0  0  0
   11.3197    1.8002    6.7044 C   0  0  0  0  0
   10.4378    1.1364    5.7738 O   0  0  0  0  0
    1.0798   -1.7288    1.6696 H   0  0  0  0  0
    0.6563   -0.4002    0.5911 H   0  0  0  0  0
    1.1593   -0.0549    2.2667 H   0  0  0  0  0
    3.4188   -2.3420    2.0446 H   0  0  0  0  0
    5.7611   -2.1427    1.3695 H   0  0  0  0  0
    4.8064    1.4231   -0.8811 H   0  0  0  0  0
    2.4586    1.2293   -0.1701 H   0  0  0  0  0
    7.0851   -2.4401   -0.4628 H   0  0  0  0  0
   10.7021   -2.3859   -1.6280 H   0  0  0  0  0
    9.2493   -3.2641   -1.9961 H   0  0  0  0  0
    8.2295   -4.7376   -0.3473 H   0  0  0  0  0
   10.3105   -5.4479    3.3498 H   0  0  0  0  0
   11.8983   -3.6290    2.8024 H   0  0  0  0  0
   11.6406   -2.3382    0.7093 H   0  0  0  0  0
    6.6377   -7.3156    1.6629 H   0  0  0  0  0
    7.5097   -6.8919    0.1844 H   0  0  0  0  0
    6.5433   -5.6515    1.0743 H   0  0  0  0  0
    8.3387    3.0326   -1.4444 H   0  0  0  0  0
    9.8258    2.3264   -2.1272 H   0  0  0  0  0
    9.1274    1.4995    1.0741 H   0  0  0  0  0
    9.3418    0.8581    3.3027 H   0  0  0  0  0
   12.8054    4.3906    3.9474 H   0  0  0  0  0
   11.7759    4.0940    1.7317 H   0  0  0  0  0
   11.9975    1.0560    7.1375 H   0  0  0  0  0
   10.7153    2.2356    7.5088 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  8  1  0  0  0
  6  7  2  0  0  0
  6 42  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
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
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 15 16  1  0  0  0
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 16 17  2  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 32 33  2  0  0  0
 32 58  1  0  0  0
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 34 35  1  0  0  0
 35 36  1  0  0  0
 35 60  1  0  0  0
 35 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391271

>  <PubChem CID>
71698794

>  <Formula>
C28H25N3O5

>  <Molecular Weight>
483.524000

>  <IUPAC Name>
N-(1,3-benzodioxol-5-yl)-2-[5-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-6-oxopyridazin-1-yl]acetamide

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NN(C(=O)C(=C2)CC3=CC(=CC=C3)OC)CC(=O)NC4=CC5=C(C=C4)OCO5

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NN(C(=O)C(=C2)CC3=CC(=CC=C3)OC)CC(=O)NC4=CC5=C(C=C4)OCO5

>  <InChI Std. ID>
InChI=1S/C28H25N3O5/c1-18-6-8-20(9-7-18)24-14-21(12-19-4-3-5-23(13-19)34-2)28(33)31(30-24)16-27(32)29-22-10-11-25-26(15-22)36-17-35-25/h3-11,13-15H,12,16-17H2,1-2H3,(H,29,32)

>  <InChI Key>
WDWACBBVRWSNAG-UHFFFAOYSA-N

