
 CHEMBL2391446

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.4272    0.5322    1.3118 C   0  0  0  0  0
    2.7856    0.2890    0.7054 C   0  0  0  0  0
    3.3887    1.2832    0.1405 N   0  0  0  0  0
    4.5817    1.0285   -0.4956 N   0  0  0  0  0
    5.0568   -0.2551   -0.7197 C   0  0  0  0  0
    5.8897   -0.5100   -1.5890 O   0  0  0  0  0
    4.5015   -1.3080    0.1634 C   0  0  0  0  0
    3.3629   -1.0620    0.8262 C   0  0  0  0  0
    5.1027   -2.6556    0.3511 C   0  0  0  0  0
    4.3968   -3.6179    0.6542 O   0  0  0  0  0
    6.5714   -2.8559    0.2164 C   0  0  0  0  0
    7.5028   -1.8492    0.4983 C   0  0  0  0  0
    8.8736   -2.0819    0.3495 C   0  0  0  0  0
    9.3190   -3.3397   -0.0555 C   0  0  0  0  0
    8.3988   -4.3632   -0.2957 C   0  0  0  0  0
    7.0310   -4.1247   -0.1561 C   0  0  0  0  0
    9.6625   -0.9935    0.6026 O   0  0  0  0  0
   11.0470   -1.2435    0.8101 C   0  0  0  0  0
    5.2241    2.1701   -1.1412 C   0  0  0  0  0
    4.6506    2.4500   -2.5274 C   0  0  0  0  0
    4.2548    3.5758   -2.8249 O   0  0  0  0  0
    4.7666    1.3812   -3.4033 N   0  0  0  0  0
    4.2584    1.3039   -4.7128 C   0  0  0  0  0
    3.3467    2.2218   -5.2407 C   0  0  0  0  0
    2.8638    2.0737   -6.5446 C   0  0  0  0  0
    3.2971    1.0067   -7.3259 C   0  0  0  0  0
    4.2017    0.0810   -6.8120 C   0  0  0  0  0
    4.6741    0.2260   -5.5040 C   0  0  0  0  0
    2.6498    0.8112   -9.0903 Br  0  0  0  0  0
    0.9358   -0.4059    1.5813 H   0  0  0  0  0
    0.7985    1.0579    0.5861 H   0  0  0  0  0
    1.5355    1.1536    2.2047 H   0  0  0  0  0
    2.8783   -1.7849    1.4707 H   0  0  0  0  0
    7.1906   -0.8659    0.8366 H   0  0  0  0  0
   10.3725   -3.5545   -0.2012 H   0  0  0  0  0
    8.7477   -5.3474   -0.5996 H   0  0  0  0  0
    6.3250   -4.9317   -0.3446 H   0  0  0  0  0
   11.5251   -0.2874    1.0447 H   0  0  0  0  0
   11.5263   -1.6377   -0.0913 H   0  0  0  0  0
   11.1955   -1.9124    1.6640 H   0  0  0  0  0
    6.2998    1.9837   -1.2387 H   0  0  0  0  0
    5.0872    3.0505   -0.5050 H   0  0  0  0  0
    5.3325    0.5940   -3.0857 H   0  0  0  0  0
    2.9756    3.0565   -4.6531 H   0  0  0  0  0
    2.1504    2.7964   -6.9318 H   0  0  0  0  0
    4.5455   -0.7533   -7.4171 H   0  0  0  0  0
    5.3810   -0.5049   -5.1185 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 19  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 33  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 19 42  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391446

>  <PubChem CID>
71698362

>  <Formula>
C21H18BrN3O4

>  <Molecular Weight>
456.296000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C21H18BrN3O4/c1-13-10-18(20(27)14-4-3-5-17(11-14)29-2)21(28)25(24-13)12-19(26)23-16-8-6-15(22)7-9-16/h3-11H,12H2,1-2H3,(H,23,26)

>  <InChI Key>
LVXGAEPFJDNERL-UHFFFAOYSA-N

