
 CHEMBL2391262

 55 59  0  0  0  0  0  0  0  0999 V2000
    8.0189    7.0376   -5.0477 C   0  0  0  0  0
    7.6268    6.5130   -3.7842 O   0  0  0  0  0
    6.8676    5.3747   -3.8119 C   0  0  0  0  0
    6.1145    4.9289   -4.8968 C   0  0  0  0  0
    5.3590    3.7600   -4.7877 C   0  0  0  0  0
    5.3522    3.0334   -3.5964 C   0  0  0  0  0
    6.1067    3.4626   -2.4965 C   0  0  0  0  0
    6.8520    4.6466   -2.6167 C   0  0  0  0  0
    6.1113    2.6783   -1.2000 C   0  0  0  0  0
    6.7346    1.3149   -1.3351 C   0  0  0  0  0
    8.0514    1.0971   -1.2012 C   0  0  0  0  0
    8.5737   -0.2769   -1.4063 C   0  0  0  0  0
    7.8068   -1.2585   -1.7821 N   0  0  0  0  0
    6.4584   -1.0317   -1.9245 N   0  0  0  0  0
    5.8348    0.1643   -1.6138 C   0  0  0  0  0
    4.6097    0.2894   -1.5864 O   0  0  0  0  0
    5.6498   -2.1664   -2.3455 C   0  0  0  0  0
    5.2009   -3.0033   -1.1518 C   0  0  0  0  0
    5.8375   -3.9992   -0.8135 O   0  0  0  0  0
    4.0597   -2.5162   -0.5276 N   0  0  0  0  0
    3.3477   -3.1254    0.5319 C   0  0  0  0  0
    2.2668   -2.4172    1.0785 C   0  0  0  0  0
    1.5625   -2.9965    2.1181 C   0  0  0  0  0
    1.8876   -4.2348    2.6159 C   0  0  0  0  0
    2.9297   -4.9651    2.0978 C   0  0  0  0  0
    3.6610   -4.4016    1.0443 C   0  0  0  0  0
    1.0782   -4.6193    3.6372 O   0  0  0  0  0
    0.2070   -3.4751    3.7358 C   0  0  0  0  0
    0.4994   -2.4456    2.7659 O   0  0  0  0  0
    9.9909   -0.5807   -1.2097 C   0  0  0  0  0
   10.6108   -1.8082   -1.3935 C   0  0  0  0  0
   12.0055   -1.7811   -1.1037 C   0  0  0  0  0
   12.4181   -0.5330   -0.7011 C   0  0  0  0  0
   11.1304    0.5873   -0.6771 S   0  0  0  0  0
    8.6900    7.8823   -4.8640 H   0  0  0  0  0
    7.1600    7.4175   -5.6097 H   0  0  0  0  0
    8.5716    6.2903   -5.6271 H   0  0  0  0  0
    6.0773    5.4767   -5.8321 H   0  0  0  0  0
    4.7652    3.4180   -5.6320 H   0  0  0  0  0
    4.7444    2.1331   -3.5342 H   0  0  0  0  0
    7.4350    5.0170   -1.7761 H   0  0  0  0  0
    5.0867    2.6168   -0.8162 H   0  0  0  0  0
    6.6610    3.2452   -0.4356 H   0  0  0  0  0
    8.7334    1.9102   -0.9974 H   0  0  0  0  0
    6.2349   -2.7970   -3.0242 H   0  0  0  0  0
    4.7705   -1.8201   -2.9007 H   0  0  0  0  0
    3.7410   -1.5945   -0.8240 H   0  0  0  0  0
    1.9782   -1.4379    0.7138 H   0  0  0  0  0
    3.1807   -5.9441    2.4900 H   0  0  0  0  0
    4.4766   -4.9924    0.6390 H   0  0  0  0  0
   -0.8268   -3.8100    3.5935 H   0  0  0  0  0
    0.3023   -3.0482    4.7411 H   0  0  0  0  0
   10.0768   -2.6946   -1.7199 H   0  0  0  0  0
   12.6675   -2.6349   -1.1830 H   0  0  0  0  0
   13.4153   -0.2254   -0.4167 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  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 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
 12 13  2  0  0  0
 12 30  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
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 17 46  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 29  1  0  0  0
 23 24  2  0  0  0
 24 27  1  0  0  0
 24 25  1  0  0  0
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 27 28  1  0  0  0
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 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 53  1  0  0  0
 32 33  2  0  0  0
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 33 34  1  0  0  0
 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391262

>  <PubChem CID>
71698622

>  <Formula>
C25H21N3O5S

>  <Molecular Weight>
475.519000

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

>  <XlogP>
4.1

>  <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=CS5

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC4=C(C=C3)OCO4)C5=CC=CS5

>  <InChI Std. ID>
InChI=1S/C25H21N3O5S/c1-31-19-5-2-4-16(11-19)10-17-12-20(23-6-3-9-34-23)27-28(25(17)30)14-24(29)26-18-7-8-21-22(13-18)33-15-32-21/h2-9,11-13H,10,14-15H2,1H3,(H,26,29)

>  <InChI Key>
XYHVOCYINSAYHT-UHFFFAOYSA-N

