
 CHEMBL2391254

 45 47  0  0  0  0  0  0  0  0999 V2000
   10.7714    3.7496    0.9848 C   0  0  0  0  0
    9.3891    3.9989    1.2178 O   0  0  0  0  0
    8.5571    3.8058    0.1490 C   0  0  0  0  0
    8.9362    3.8279   -1.1916 C   0  0  0  0  0
    7.9796    3.6356   -2.1901 C   0  0  0  0  0
    6.6453    3.4063   -1.8530 C   0  0  0  0  0
    6.2494    3.3768   -0.5113 C   0  0  0  0  0
    7.2159    3.5960    0.4818 C   0  0  0  0  0
    4.8229    3.0494   -0.1296 C   0  0  0  0  0
    4.6276    1.5801    0.1251 C   0  0  0  0  0
    4.6988    1.0275    1.3425 C   0  0  0  0  0
    4.5393   -0.4257    1.4370 C   0  0  0  0  0
    4.3151   -1.2225    0.4449 N   0  0  0  0  0
    4.2197   -0.6542   -0.8052 N   0  0  0  0  0
    4.3406    0.7077   -1.0471 C   0  0  0  0  0
    4.2760    1.1844   -2.1809 O   0  0  0  0  0
    3.9169   -1.5699   -1.9084 C   0  0  0  0  0
    5.1441   -1.9723   -2.7377 C   0  0  0  0  0
    5.3248   -3.1484   -3.0516 O   0  0  0  0  0
    5.8896   -0.8998   -3.1982 N   0  0  0  0  0
    7.0679   -0.9195   -3.9692 C   0  0  0  0  0
    7.6479   -2.0770   -4.4890 C   0  0  0  0  0
    8.8346   -2.0022   -5.2294 C   0  0  0  0  0
    9.4471   -0.7708   -5.4393 C   0  0  0  0  0
    8.8791    0.3917   -4.9296 C   0  0  0  0  0
    7.6872    0.3127   -4.2063 C   0  0  0  0  0
   11.0618   -0.6747   -6.4181 Br  0  0  0  0  0
   11.2892    3.8322    1.9448 H   0  0  0  0  0
   11.2034    4.4967    0.3122 H   0  0  0  0  0
   10.9291    2.7356    0.6048 H   0  0  0  0  0
    9.9633    4.0064   -1.4924 H   0  0  0  0  0
    8.2778    3.6587   -3.2351 H   0  0  0  0  0
    5.9159    3.2419   -2.6449 H   0  0  0  0  0
    6.9341    3.5870    1.5326 H   0  0  0  0  0
    4.1337    3.4063   -0.9056 H   0  0  0  0  0
    4.5551    3.6278    0.7643 H   0  0  0  0  0
    4.9084    1.5854    2.2457 H   0  0  0  0  0
    4.6265   -0.8476    2.4511 H   0  0  0  0  0
    3.1911   -1.0998   -2.5827 H   0  0  0  0  0
    3.4605   -2.4765   -1.4948 H   0  0  0  0  0
    5.5356    0.0246   -2.9576 H   0  0  0  0  0
    7.1979   -3.0550   -4.3450 H   0  0  0  0  0
    9.2663   -2.9152   -5.6318 H   0  0  0  0  0
    9.3513    1.3578   -5.0852 H   0  0  0  0  0
    7.2535    1.2289   -3.8139 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  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 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  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 38  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
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 43  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391254

>  <PubChem CID>
71698527

>  <Formula>
C20H18BrN3O3

>  <Molecular Weight>
428.286000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=CC(=C1)CC2=CC=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CC2=CC=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H18BrN3O3/c1-27-18-4-2-3-14(12-18)11-15-9-10-22-24(20(15)26)13-19(25)23-17-7-5-16(21)6-8-17/h2-10,12H,11,13H2,1H3,(H,23,25)

>  <InChI Key>
KQXIVNGFJGYBKE-UHFFFAOYSA-N

