
 CHEMBL2391268

 58 62  0  0  0  0  0  0  0  0999 V2000
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    5.0406    0.3180   -2.1235 O   0  0  0  0  0
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   12.1219    1.1308    2.1703 C   0  0  0  0  0
   11.2019    2.1747    2.1950 C   0  0  0  0  0
    9.9991    2.0670    1.4850 C   0  0  0  0  0
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    4.5420    6.9928    3.2785 H   0  0  0  0  0
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    7.2411    7.8843   -0.1378 H   0  0  0  0  0
    8.0003    6.8353   -2.2472 H   0  0  0  0  0
    7.2177    4.5726   -2.8613 H   0  0  0  0  0
    4.9060    4.3814    0.7631 H   0  0  0  0  0
    5.3869    2.8950   -2.5231 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2391268

>  <PubChem CID>
71698712

>  <Formula>
C27H22ClN3O5

>  <Molecular Weight>
503.939000

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

>  <XlogP>
4.7

>  <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=C(C=C5)Cl

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

>  <InChI Std. ID>
InChI=1S/C27H22ClN3O5/c1-34-22-4-2-3-17(12-22)11-19-13-23(18-5-7-20(28)8-6-18)30-31(27(19)33)15-26(32)29-21-9-10-24-25(14-21)36-16-35-24/h2-10,12-14H,11,15-16H2,1H3,(H,29,32)

>  <InChI Key>
UVHMOGSFNIWYNK-UHFFFAOYSA-N

