
 CHEMBL2391274

 58 62  0  0  0  0  0  0  0  0999 V2000
    3.4634    5.2468   -5.8391 C   0  0  0  0  0
    3.8051    4.1195   -5.0401 O   0  0  0  0  0
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    8.6034   -0.2618   -1.4596 C   0  0  0  0  0
    7.8296   -1.2668   -1.7318 N   0  0  0  0  0
    6.4676   -1.0608   -1.7075 N   0  0  0  0  0
    5.8634    0.1715   -1.4863 C   0  0  0  0  0
    4.6468    0.3428   -1.4968 O   0  0  0  0  0
    5.6299   -2.2168   -2.0403 C   0  0  0  0  0
    5.4019   -2.3389   -3.5520 C   0  0  0  0  0
    4.5454   -3.0977   -4.0002 O   0  0  0  0  0
    6.3209   -1.6206   -4.2971 N   0  0  0  0  0
    6.3868   -1.4505   -5.6885 C   0  0  0  0  0
    7.4751   -0.7174   -6.1829 C   0  0  0  0  0
    7.5740   -0.5385   -7.5465 C   0  0  0  0  0
    6.6368   -1.0443   -8.4135 C   0  0  0  0  0
    5.5470   -1.7535   -7.9621 C   0  0  0  0  0
    5.4248   -1.9579   -6.5814 C   0  0  0  0  0
    6.9237   -0.7612   -9.7115 O   0  0  0  0  0
    8.1645   -0.0412   -9.5634 C   0  0  0  0  0
    8.5707    0.1282   -8.1890 O   0  0  0  0  0
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   10.9384    0.2945   -0.6392 C   0  0  0  0  0
   12.3193    0.0800   -0.6786 C   0  0  0  0  0
   12.8414   -0.8970   -1.5183 C   0  0  0  0  0
   12.0089   -1.6724   -2.3157 C   0  0  0  0  0
   10.6285   -1.4600   -2.2819 C   0  0  0  0  0
   14.1648   -1.0974   -1.5527 F   0  0  0  0  0
    2.4471    5.0944   -6.2153 H   0  0  0  0  0
    4.1273    5.3338   -6.7048 H   0  0  0  0  0
    3.4652    6.1693   -5.2476 H   0  0  0  0  0
    6.0418    5.6465   -5.5494 H   0  0  0  0  0
    8.0061    5.7227   -4.0840 H   0  0  0  0  0
    8.0846    4.3858   -2.0144 H   0  0  0  0  0
    4.1706    2.8027   -2.9147 H   0  0  0  0  0
    5.1583    2.5941   -0.6159 H   0  0  0  0  0
    6.7357    3.2205   -0.2765 H   0  0  0  0  0
    8.7959    1.9203   -1.0466 H   0  0  0  0  0
    4.6554   -2.1201   -1.5512 H   0  0  0  0  0
    6.1235   -3.1268   -1.6832 H   0  0  0  0  0
    7.0477   -1.1790   -3.7376 H   0  0  0  0  0
    8.2306   -0.2991   -5.5284 H   0  0  0  0  0
    4.8061   -2.1434   -8.6508 H   0  0  0  0  0
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    8.9522   -0.5882  -10.0947 H   0  0  0  0  0
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   12.9907    0.6622   -0.0542 H   0  0  0  0  0
   12.4372   -2.4374   -2.9563 H   0  0  0  0  0
    9.9845   -2.0746   -2.9079 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
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  4 40  1  0  0  0
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  6  7  1  0  0  0
  6 42  1  0  0  0
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  8 43  1  0  0  0
  9 10  1  0  0  0
  9 44  1  0  0  0
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 35 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391274

>  <PubChem CID>
71698797

>  <Formula>
C27H22FN3O5

>  <Molecular Weight>
487.487000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C27H22FN3O5/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>
HOFRZHWJGXDJID-UHFFFAOYSA-N

