
 CHEMBL2391256

 54 56  0  0  0  0  0  0  0  0999 V2000
    3.1390   -0.4752   -1.6902 C   0  0  0  0  0
    2.6711    0.0782   -0.3477 C   0  0  0  0  0
    3.0048   -0.8697    0.8015 C   0  0  0  0  0
    3.2432    1.4733   -0.0911 C   0  0  0  0  0
    2.4058    2.4577    0.0300 N   0  0  0  0  0
    2.9260    3.7057    0.3046 N   0  0  0  0  0
    4.2827    3.9916    0.4204 C   0  0  0  0  0
    4.7302    5.1190    0.6117 O   0  0  0  0  0
    5.2098    2.8388    0.2665 C   0  0  0  0  0
    4.7092    1.6283   -0.0014 C   0  0  0  0  0
    6.6849    3.1127    0.3472 C   0  0  0  0  0
    7.2419    3.0566    1.7529 C   0  0  0  0  0
    7.7307    4.2209    2.3711 C   0  0  0  0  0
    8.2925    4.1634    3.6491 C   0  0  0  0  0
    8.3665    2.9380    4.3125 C   0  0  0  0  0
    7.8665    1.7801    3.7205 C   0  0  0  0  0
    7.3103    1.8375    2.4449 C   0  0  0  0  0
    8.8297    5.2179    4.3356 O   0  0  0  0  0
    8.4450    6.5164    3.8996 C   0  0  0  0  0
    1.9694    4.8075    0.4091 C   0  0  0  0  0
    1.6996    5.4357   -0.9625 C   0  0  0  0  0
    1.3868    6.6201   -1.0705 O   0  0  0  0  0
    1.6580    4.4967   -1.9837 N   0  0  0  0  0
    1.4587    4.7405   -3.3548 C   0  0  0  0  0
    1.5654    6.0099   -3.9304 C   0  0  0  0  0
    1.3695    6.1859   -5.3042 C   0  0  0  0  0
    1.0559    5.0916   -6.1049 C   0  0  0  0  0
    0.9520    3.8196   -5.5466 C   0  0  0  0  0
    1.1675    3.6444   -4.1744 C   0  0  0  0  0
    0.7699    5.3328   -7.9568 Br  0  0  0  0  0
    2.9192    0.2301   -2.4987 H   0  0  0  0  0
    2.6330   -1.4198   -1.9160 H   0  0  0  0  0
    4.2174   -0.6658   -1.7015 H   0  0  0  0  0
    1.5786    0.1759   -0.3909 H   0  0  0  0  0
    4.0804   -1.0670    0.8693 H   0  0  0  0  0
    2.4975   -1.8310    0.6701 H   0  0  0  0  0
    2.6865   -0.4459    1.7601 H   0  0  0  0  0
    5.3406    0.7622   -0.1483 H   0  0  0  0  0
    6.9172    4.0790   -0.1197 H   0  0  0  0  0
    7.2362    2.3812   -0.2600 H   0  0  0  0  0
    7.6771    5.1597    1.8269 H   0  0  0  0  0
    8.8120    2.8892    5.3034 H   0  0  0  0  0
    7.9190    0.8340    4.2529 H   0  0  0  0  0
    6.9404    0.9213    1.9932 H   0  0  0  0  0
    8.8601    7.2398    4.6088 H   0  0  0  0  0
    7.3557    6.6267    3.9075 H   0  0  0  0  0
    8.8616    6.7446    2.9141 H   0  0  0  0  0
    2.3630    5.5812    1.0749 H   0  0  0  0  0
    1.0261    4.4294    0.8177 H   0  0  0  0  0
    1.7213    3.5283   -1.6765 H   0  0  0  0  0
    1.8228    6.8815   -3.3347 H   0  0  0  0  0
    1.4648    7.1811   -5.7314 H   0  0  0  0  0
    0.7009    2.9625   -6.1658 H   0  0  0  0  0
    1.0743    2.6465   -3.7553 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  4  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 42  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 20 49  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391256

>  <PubChem CID>
71698529

>  <Formula>
C23H24BrN3O3

>  <Molecular Weight>
470.367000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C23H24BrN3O3/c1-15(2)21-13-17(11-16-5-4-6-20(12-16)30-3)23(29)27(26-21)14-22(28)25-19-9-7-18(24)8-10-19/h4-10,12-13,15H,11,14H2,1-3H3,(H,25,28)

>  <InChI Key>
IJHCATOAXCRMJB-UHFFFAOYSA-N

