
 CHEMBL1991452

 44 47  0  0  0  0  0  0  0  0999 V2000
   -0.0708    6.1855    5.5703 C   0  0  0  0  0
   -0.3462    6.8863    4.3622 O   0  0  0  0  0
    0.7058    7.0128    3.4968 C   0  0  0  0  0
    2.0526    6.9710    3.8558 C   0  0  0  0  0
    3.0427    7.1054    2.8779 C   0  0  0  0  0
    2.6938    7.2843    1.5326 C   0  0  0  0  0
    1.3425    7.3483    1.1784 C   0  0  0  0  0
    0.3566    7.2205    2.1603 C   0  0  0  0  0
    3.7543    7.4080    0.5163 C   0  0  0  0  0
    4.2120    8.6038    0.1180 C   0  0  0  0  0
    5.3344    8.5958   -0.8348 C   0  0  0  0  0
    5.9124    7.5511   -1.3240 N   0  0  0  0  0
    5.4049    6.3252   -0.9537 N   0  0  0  0  0
    4.3660    6.1596   -0.0452 C   0  0  0  0  0
    3.9507    5.0582    0.3134 O   0  0  0  0  0
    6.0898    5.1482   -1.4939 C   0  0  0  0  0
    6.0910    5.0998   -3.0107 C   0  0  0  0  0
    7.1866    5.6815   -3.6781 C   0  0  0  0  0
    7.2597    5.6877   -5.0652 C   0  0  0  0  0
    6.2352    5.1158   -5.8110 C   0  0  0  0  0
    5.1242    4.5344   -5.1834 C   0  0  0  0  0
    4.1023    3.9667   -5.9625 C   0  0  0  0  0
    2.9855    3.3834   -5.3682 C   0  0  0  0  0
    2.8749    3.3646   -3.9852 C   0  0  0  0  0
    3.8816    3.9273   -3.1953 C   0  0  0  0  0
    5.0313    4.5222   -3.7667 C   0  0  0  0  0
    3.6167   10.2750    0.6929 Br  0  0  0  0  0
   -1.0246    5.9992    6.0728 H   0  0  0  0  0
    0.5466    6.7881    6.2431 H   0  0  0  0  0
    0.3962    5.2148    5.3704 H   0  0  0  0  0
    2.3638    6.8437    4.8875 H   0  0  0  0  0
    4.0875    7.0589    3.1759 H   0  0  0  0  0
    1.0440    7.4865    0.1421 H   0  0  0  0  0
   -0.6928    7.2645    1.8803 H   0  0  0  0  0
    5.7206    9.5836   -1.1374 H   0  0  0  0  0
    5.6792    4.2199   -1.0837 H   0  0  0  0  0
    7.1218    5.1849   -1.1218 H   0  0  0  0  0
    7.9859    6.1485   -3.1055 H   0  0  0  0  0
    8.1097    6.1446   -5.5637 H   0  0  0  0  0
    6.3092    5.1313   -6.8962 H   0  0  0  0  0
    4.1707    3.9744   -7.0483 H   0  0  0  0  0
    2.2055    2.9468   -5.9854 H   0  0  0  0  0
    2.0072    2.9123   -3.5126 H   0  0  0  0  0
    3.7471    3.8905   -2.1167 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  9  1  0  0  0
  7  8  2  0  0  0
  7 33  1  0  0  0
  8 34  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  2  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 26  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  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 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1991452

>  <PubChem CID>
53384700

>  <Formula>
C22H17BrN2O2

>  <Molecular Weight>
421.294000

>  <IUPAC Name>
5-bromo-4-(4-methoxyphenyl)-2-(naphthalen-1-ylmethyl)pyridazin-3-one

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Br

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(C=NN(C2=O)CC3=CC=CC4=CC=CC=C43)Br

>  <InChI Std. ID>
InChI=1S/C22H17BrN2O2/c1-27-18-11-9-16(10-12-18)21-20(23)13-24-25(22(21)26)14-17-7-4-6-15-5-2-3-8-19(15)17/h2-13H,14H2,1H3

>  <InChI Key>
AUNCJXHXIXKKOU-UHFFFAOYSA-N

