
 CHEMBL2391265

 62 66  0  0  0  0  0  0  0  0999 V2000
    2.1174   -0.7353   -0.5851 C   0  0  0  0  0
    2.0335    0.4065    0.2571 O   0  0  0  0  0
    2.7876    1.4923   -0.0962 C   0  0  0  0  0
    3.6473    1.5687   -1.1924 C   0  0  0  0  0
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    2.6525    2.6014    0.7434 C   0  0  0  0  0
    5.0150    5.1015   -0.8202 C   0  0  0  0  0
    4.5020    6.2460   -0.4934 N   0  0  0  0  0
    5.2229    7.3798   -0.7928 N   0  0  0  0  0
    6.4146    7.3791   -1.5024 C   0  0  0  0  0
    6.9462    8.4085   -1.9199 O   0  0  0  0  0
    7.0458    6.0510   -1.7415 C   0  0  0  0  0
    6.3629    4.9518   -1.4004 C   0  0  0  0  0
    8.4299    6.0656   -2.3486 C   0  0  0  0  0
    8.9652    4.6937   -2.7164 C   0  0  0  0  0
    8.6116    4.1080   -3.9464 C   0  0  0  0  0
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    9.7525    2.0792   -3.3191 C   0  0  0  0  0
   10.1135    2.6507   -2.0986 C   0  0  0  0  0
    9.7190    3.9528   -1.7956 C   0  0  0  0  0
    8.6818    2.1206   -5.3892 O   0  0  0  0  0
    7.5602    2.6032   -6.1199 C   0  0  0  0  0
    4.5969    8.6466   -0.4305 C   0  0  0  0  0
    3.6848    9.1620   -1.5425 C   0  0  0  0  0
    2.4672    9.2156   -1.3802 O   0  0  0  0  0
    4.3773    9.5893   -2.6675 N   0  0  0  0  0
    3.8373   10.1345   -3.8522 C   0  0  0  0  0
    4.7362   10.4235   -4.8896 C   0  0  0  0  0
    4.2310   10.9320   -6.0703 C   0  0  0  0  0
    2.8890   11.1690   -6.2440 C   0  0  0  0  0
    1.9802   10.9145   -5.2450 C   0  0  0  0  0
    2.4639   10.3906   -4.0387 C   0  0  0  0  0
    2.6003   11.6601   -7.4777 O   0  0  0  0  0
    3.9136   11.6855   -8.0722 C   0  0  0  0  0
    4.9578   11.2462   -7.1772 O   0  0  0  0  0
    1.4564   -1.5038   -0.1722 H   0  0  0  0  0
    3.1335   -1.1427   -0.5989 H   0  0  0  0  0
    1.7693   -0.5056   -1.5974 H   0  0  0  0  0
    3.7737    0.7376   -1.8787 H   0  0  0  0  0
    5.0049    2.7755   -2.3204 H   0  0  0  0  0
    3.2443    4.6273    1.1651 H   0  0  0  0  0
    1.9763    2.5527    1.5941 H   0  0  0  0  0
    6.7737    3.9567   -1.5063 H   0  0  0  0  0
    9.1282    6.5463   -1.6512 H   0  0  0  0  0
    8.4308    6.6851   -3.2550 H   0  0  0  0  0
    8.0304    4.6934   -4.6527 H   0  0  0  0  0
   10.0546    1.0599   -3.5476 H   0  0  0  0  0
   10.6914    2.0738   -1.3808 H   0  0  0  0  0
    9.9854    4.3774   -0.8301 H   0  0  0  0  0
    7.3475    1.8854   -6.9180 H   0  0  0  0  0
    7.7780    3.5672   -6.5902 H   0  0  0  0  0
    6.6709    2.6667   -5.4827 H   0  0  0  0  0
    5.3648    9.4007   -0.2236 H   0  0  0  0  0
    4.0101    8.5077    0.4842 H   0  0  0  0  0
    5.3891    9.4604   -2.6470 H   0  0  0  0  0
    5.8016   10.2491   -4.7905 H   0  0  0  0  0
    0.9222   11.1065   -5.3845 H   0  0  0  0  0
    1.7377   10.1913   -3.2563 H   0  0  0  0  0
    3.9106   11.0329   -8.9534 H   0  0  0  0  0
    4.1333   12.7094   -8.3941 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  5  6  2  0  0  0
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  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 43  1  0  0  0
  8 44  1  0  0  0
  9 15  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 36 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391265

>  <PubChem CID>
71698709

>  <Formula>
C28H25N3O6

>  <Molecular Weight>
499.523000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=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>
COC1=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/C28H25N3O6/c1-34-22-9-6-19(7-10-22)24-14-20(12-18-4-3-5-23(13-18)35-2)28(33)31(30-24)16-27(32)29-21-8-11-25-26(15-21)37-17-36-25/h3-11,13-15H,12,16-17H2,1-2H3,(H,29,32)

>  <InChI Key>
NELZWWAIOGCPRE-UHFFFAOYSA-N

