
 CHEMBL2391283

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.3899    0.5959   -0.8497 C   0  0  0  0  0
    2.8162    0.3532   -0.4259 C   0  0  0  0  0
    3.5814    1.3836   -0.2444 N   0  0  0  0  0
    4.8728    1.1438    0.1735 N   0  0  0  0  0
    5.4291   -0.1213    0.3304 C   0  0  0  0  0
    6.5943   -0.3122    0.6707 O   0  0  0  0  0
    4.5204   -1.2756    0.0931 C   0  0  0  0  0
    3.2459   -1.0458   -0.2433 C   0  0  0  0  0
    5.0747   -2.6543    0.3248 C   0  0  0  0  0
    5.6705   -3.2715   -0.9197 C   0  0  0  0  0
    4.8746   -4.0448   -1.7772 C   0  0  0  0  0
    5.4043   -4.6019   -2.9433 C   0  0  0  0  0
    6.7446   -4.3817   -3.2559 C   0  0  0  0  0
    7.5589   -3.6267   -2.4050 C   0  0  0  0  0
    7.0181   -3.0616   -1.2485 C   0  0  0  0  0
    8.8566   -3.4976   -2.8224 O   0  0  0  0  0
    9.7981   -3.0936   -1.8343 C   0  0  0  0  0
    4.5135   -5.3328   -3.6813 O   0  0  0  0  0
    5.0221   -5.9683   -4.8482 C   0  0  0  0  0
    5.6933    2.3125    0.4812 C   0  0  0  0  0
    6.4824    2.8015   -0.7312 C   0  0  0  0  0
    7.5475    3.3999   -0.5820 O   0  0  0  0  0
    5.7868    2.6868   -1.9241 N   0  0  0  0  0
    6.2334    3.0610   -3.2051 C   0  0  0  0  0
    7.5691    3.3479   -3.4988 C   0  0  0  0  0
    7.9514    3.7119   -4.7943 C   0  0  0  0  0
    6.9937    3.7965   -5.7998 C   0  0  0  0  0
    5.6598    3.5054   -5.5251 C   0  0  0  0  0
    5.2835    3.1273   -4.2312 C   0  0  0  0  0
    7.5066    4.3064   -7.5458 Br  0  0  0  0  0
    0.8259   -0.3378   -0.9208 H   0  0  0  0  0
    1.3827    1.0902   -1.8251 H   0  0  0  0  0
    0.9018    1.2452   -0.1166 H   0  0  0  0  0
    2.5312   -1.8426   -0.4025 H   0  0  0  0  0
    4.2807   -3.3146    0.7004 H   0  0  0  0  0
    5.8206   -2.6508    1.1300 H   0  0  0  0  0
    3.8282   -4.2242   -1.5412 H   0  0  0  0  0
    7.1956   -4.7913   -4.1536 H   0  0  0  0  0
    7.6247   -2.4430   -0.5921 H   0  0  0  0  0
   10.7974   -3.1821   -2.2716 H   0  0  0  0  0
    9.7594   -3.7503   -0.9582 H   0  0  0  0  0
    9.6499   -2.0468   -1.5520 H   0  0  0  0  0
    4.2046   -6.5369   -5.3016 H   0  0  0  0  0
    5.8203   -6.6756   -4.5990 H   0  0  0  0  0
    5.3614   -5.2295   -5.5816 H   0  0  0  0  0
    6.4021    2.0633    1.2781 H   0  0  0  0  0
    5.0452    3.1242    0.8290 H   0  0  0  0  0
    4.8285    2.3574   -1.8291 H   0  0  0  0  0
    8.3441    3.2771   -2.7409 H   0  0  0  0  0
    8.9974    3.9243   -4.9996 H   0  0  0  0  0
    4.9069    3.5731   -6.3057 H   0  0  0  0  0
    4.2369    2.9106   -4.0345 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 20  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 34  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  2  0  0  0
 12 18  1  0  0  0
 13 14  1  0  0  0
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 14 16  1  0  0  0
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 16 17  1  0  0  0
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 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 19 43  1  0  0  0
 19 44  1  0  0  0
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 20 21  1  0  0  0
 20 46  1  0  0  0
 20 47  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
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 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391283

>  <PubChem CID>
71698970

>  <Formula>
C22H22BrN3O4

>  <Molecular Weight>
472.339000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC(=CC(=C2)OC)OC)CC(=O)NC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC1=NN(C(=O)C(=C1)CC2=CC(=CC(=C2)OC)OC)CC(=O)NC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C22H22BrN3O4/c1-14-8-16(9-15-10-19(29-2)12-20(11-15)30-3)22(28)26(25-14)13-21(27)24-18-6-4-17(23)5-7-18/h4-8,10-12H,9,13H2,1-3H3,(H,24,27)

>  <InChI Key>
DHRIGMYFOGALHW-UHFFFAOYSA-N

