
 CHEMBL2391282

 44 46  0  0  0  0  0  0  0  0999 V2000
    1.4147   -1.0438   -1.9076 C   0  0  0  0  0
    2.7818   -1.0082   -1.2731 C   0  0  0  0  0
    3.3183    0.1482   -1.0488 N   0  0  0  0  0
    4.5732    0.1737   -0.4727 N   0  0  0  0  0
    5.3198   -0.9649   -0.1770 C   0  0  0  0  0
    6.4593   -0.9338    0.2801 O   0  0  0  0  0
    4.6425   -2.2748   -0.4041 C   0  0  0  0  0
    3.4102   -2.2930   -0.9278 C   0  0  0  0  0
    5.3605   -3.5229    0.0397 C   0  0  0  0  0
    5.6662   -4.4807   -1.0909 C   0  0  0  0  0
    6.8006   -4.2879   -1.8930 C   0  0  0  0  0
    7.0753   -5.1707   -2.9382 C   0  0  0  0  0
    6.2262   -6.2437   -3.2030 C   0  0  0  0  0
    5.0937   -6.4389   -2.4138 C   0  0  0  0  0
    4.8157   -5.5640   -1.3621 C   0  0  0  0  0
    8.6154   -4.9123   -4.0040 Br  0  0  0  0  0
    5.0997    1.4983   -0.1192 C   0  0  0  0  0
    5.4469    2.4033   -1.3074 C   0  0  0  0  0
    6.1088    3.4256   -1.1358 O   0  0  0  0  0
    4.8415    2.0203   -2.4889 N   0  0  0  0  0
    4.8428    2.6781   -3.7303 C   0  0  0  0  0
    5.5188    3.8745   -3.9786 C   0  0  0  0  0
    5.4418    4.4859   -5.2353 C   0  0  0  0  0
    4.6928    3.8962   -6.2496 C   0  0  0  0  0
    4.0245    2.6967   -6.0216 C   0  0  0  0  0
    4.1005    2.0912   -4.7638 C   0  0  0  0  0
    4.5778    4.7297   -7.9420 Br  0  0  0  0  0
    1.1383   -2.0573   -2.2094 H   0  0  0  0  0
    1.4080   -0.4006   -2.7927 H   0  0  0  0  0
    0.6776   -0.6712   -1.1906 H   0  0  0  0  0
    2.8569   -3.2075   -1.0955 H   0  0  0  0  0
    4.7457   -4.0349    0.7928 H   0  0  0  0  0
    6.2971   -3.2983    0.5640 H   0  0  0  0  0
    7.4717   -3.4539   -1.6934 H   0  0  0  0  0
    6.4399   -6.9326   -4.0160 H   0  0  0  0  0
    4.4306   -7.2769   -2.6149 H   0  0  0  0  0
    3.9324   -5.7384   -0.7514 H   0  0  0  0  0
    6.0022    1.3942    0.4913 H   0  0  0  0  0
    4.3365    2.0060    0.4813 H   0  0  0  0  0
    4.2643    1.1847   -2.3988 H   0  0  0  0  0
    6.1100    4.3650   -3.2115 H   0  0  0  0  0
    5.9675    5.4223   -5.4036 H   0  0  0  0  0
    3.4407    2.2287   -6.8093 H   0  0  0  0  0
    3.5686    1.1573   -4.6019 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  8  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 17  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 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 35  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 17 18  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 42  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 43  1  0  0  0
 26 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391282

>  <PubChem CID>
71698969

>  <Formula>
C20H17Br2N3O2

>  <Molecular Weight>
491.183000

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

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C20H17Br2N3O2/c1-13-9-15(10-14-3-2-4-17(22)11-14)20(27)25(24-13)12-19(26)23-18-7-5-16(21)6-8-18/h2-9,11H,10,12H2,1H3,(H,23,26)

>  <InChI Key>
IPCAAUNXJQAOBP-UHFFFAOYSA-N

