
 CHEMBL2391259

 58 62  0  0  0  0  0  0  0  0999 V2000
    6.8445    4.6355    4.5999 C   0  0  0  0  0
    7.1841    4.3745    3.2438 O   0  0  0  0  0
    6.2255    3.7747    2.4740 C   0  0  0  0  0
    4.9598    3.3760    2.9018 C   0  0  0  0  0
    4.0776    2.7672    2.0058 C   0  0  0  0  0
    4.4543    2.5551    0.6798 C   0  0  0  0  0
    5.7189    2.9538    0.2323 C   0  0  0  0  0
    6.5979    3.5596    1.1432 C   0  0  0  0  0
    6.1445    2.7038   -1.1957 C   0  0  0  0  0
    6.7871    1.3570   -1.3858 C   0  0  0  0  0
    8.1095    1.1623   -1.2980 C   0  0  0  0  0
    8.6427   -0.2015   -1.5164 C   0  0  0  0  0
    7.8819   -1.2070   -1.8374 N   0  0  0  0  0
    6.5240   -1.0061   -1.9167 N   0  0  0  0  0
    5.8983    0.2183   -1.7297 C   0  0  0  0  0
    4.6881    0.3875   -1.8578 O   0  0  0  0  0
    5.7053   -2.1752   -2.2378 C   0  0  0  0  0
    5.4742   -2.3251   -3.7436 C   0  0  0  0  0
    4.5497   -3.0152   -4.1686 O   0  0  0  0  0
    6.4798   -1.7578   -4.5090 N   0  0  0  0  0
    6.5903   -1.7178   -5.9107 C   0  0  0  0  0
    7.7618   -1.1580   -6.4404 C   0  0  0  0  0
    7.9018   -1.1146   -7.8129 C   0  0  0  0  0
    6.9293   -1.5918   -8.6572 C   0  0  0  0  0
    5.7614   -2.1349   -8.1742 C   0  0  0  0  0
    5.5943   -2.1964   -6.7843 C   0  0  0  0  0
    7.2658   -1.4594   -9.9671 O   0  0  0  0  0
    8.5740   -0.8638   -9.8515 C   0  0  0  0  0
    8.9754   -0.6196   -8.4865 O   0  0  0  0  0
   10.1237   -0.4352   -1.3636 C   0  0  0  0  0
   10.6153   -1.7335   -1.5865 C   0  0  0  0  0
   11.9757   -2.0241   -1.4461 C   0  0  0  0  0
   12.8674   -1.0213   -1.0802 C   0  0  0  0  0
   12.3990    0.2696   -0.8535 C   0  0  0  0  0
   11.0367    0.5627   -0.9920 C   0  0  0  0  0
    7.7038    5.1211    5.0726 H   0  0  0  0  0
    6.6476    3.7055    5.1433 H   0  0  0  0  0
    5.9946    5.3225    4.6689 H   0  0  0  0  0
    4.6268    3.5199    3.9239 H   0  0  0  0  0
    3.0921    2.4525    2.3417 H   0  0  0  0  0
    3.7557    2.0721   -0.0022 H   0  0  0  0  0
    7.5880    3.8743    0.8216 H   0  0  0  0  0
    6.8426    3.4961   -1.4999 H   0  0  0  0  0
    5.2865    2.8309   -1.8681 H   0  0  0  0  0
    8.7605    1.9897   -1.0643 H   0  0  0  0  0
    4.7313   -2.0858   -1.7454 H   0  0  0  0  0
    6.2086   -3.0760   -1.8703 H   0  0  0  0  0
    7.2394   -1.3528   -3.9645 H   0  0  0  0  0
    8.5519   -0.7738   -5.8059 H   0  0  0  0  0
    4.9947   -2.5057   -8.8450 H   0  0  0  0  0
    4.6683   -2.6209   -6.4071 H   0  0  0  0  0
    9.3064   -1.5338  -10.3169 H   0  0  0  0  0
    8.5752    0.0888  -10.3934 H   0  0  0  0  0
    9.9425   -2.5423   -1.8654 H   0  0  0  0  0
   12.3348   -3.0359   -1.6184 H   0  0  0  0  0
   13.9251   -1.2461   -0.9672 H   0  0  0  0  0
   13.0953    1.0530   -0.5618 H   0  0  0  0  0
   10.7362    1.5838   -0.7899 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
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 12 13  2  0  0  0
 12 30  1  0  0  0
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 14 17  1  0  0  0
 15 16  2  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
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 34 35  2  0  0  0
 34 57  1  0  0  0
 35 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391259

>  <PubChem CID>
71698532

>  <Formula>
C27H23N3O5

>  <Molecular Weight>
469.497000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C27H23N3O5/c1-33-22-9-5-6-18(13-22)12-20-14-23(19-7-3-2-4-8-19)29-30(27(20)32)16-26(31)28-21-10-11-24-25(15-21)35-17-34-24/h2-11,13-15H,12,16-17H2,1H3,(H,28,31)

>  <InChI Key>
OMHHLYIMYPHLCD-UHFFFAOYSA-N

