
 CHEMBL2391270

 58 61  0  0  0  0  0  0  0  0999 V2000
    3.3539   -2.8104    6.5062 C   0  0  0  0  0
    4.2604   -2.5510    5.3395 C   0  0  0  0  0
    4.3404   -1.2721    4.7843 C   0  0  0  0  0
    5.1858   -1.0234    3.6983 C   0  0  0  0  0
    5.9692   -2.0469    3.1389 C   0  0  0  0  0
    5.8649   -3.3322    3.6860 C   0  0  0  0  0
    5.0165   -3.5803    4.7733 C   0  0  0  0  0
    6.9008   -1.6895    2.0111 C   0  0  0  0  0
    6.9514   -0.4502    1.6221 N   0  0  0  0  0
    7.8244   -0.1035    0.6174 N   0  0  0  0  0
    8.7140   -0.9852    0.0202 C   0  0  0  0  0
    9.5132   -0.6576   -0.8532 O   0  0  0  0  0
    8.6635   -2.3911    0.5036 C   0  0  0  0  0
    7.7599   -2.7438    1.4283 C   0  0  0  0  0
    9.6427   -3.3674   -0.0942 C   0  0  0  0  0
   10.9032   -3.5112    0.7339 C   0  0  0  0  0
   11.1668   -4.6901    1.4453 C   0  0  0  0  0
   12.3245   -4.8127    2.2252 C   0  0  0  0  0
   13.2295   -3.7550    2.3093 C   0  0  0  0  0
   12.9810   -2.5872    1.5890 C   0  0  0  0  0
   11.8298   -2.4631    0.8089 C   0  0  0  0  0
   14.3925   -3.7502    3.0279 O   0  0  0  0  0
   14.5057   -4.7254    4.0560 C   0  0  0  0  0
    7.8787    1.3205    0.2673 C   0  0  0  0  0
    8.6928    2.1398    1.2793 C   0  0  0  0  0
    9.1056    3.2620    0.9953 O   0  0  0  0  0
    8.7704    1.5377    2.5228 N   0  0  0  0  0
    9.4056    1.9899    3.6887 C   0  0  0  0  0
   10.0494    3.2231    3.7979 C   0  0  0  0  0
   10.6735    3.5917    4.9952 C   0  0  0  0  0
   10.6583    2.7229    6.0834 C   0  0  0  0  0
   10.0156    1.4919    5.9901 C   0  0  0  0  0
    9.3864    1.1304    4.7957 C   0  0  0  0  0
   11.5178    3.2139    7.6931 Br  0  0  0  0  0
    3.5220   -2.0652    7.2908 H   0  0  0  0  0
    3.5406   -3.7962    6.9450 H   0  0  0  0  0
    2.3080   -2.7684    6.1871 H   0  0  0  0  0
    3.7506   -0.4557    5.1968 H   0  0  0  0  0
    5.2255   -0.0106    3.3009 H   0  0  0  0  0
    6.4300   -4.1754    3.3075 H   0  0  0  0  0
    4.9590   -4.5883    5.1804 H   0  0  0  0  0
    7.7103   -3.7651    1.7712 H   0  0  0  0  0
    9.9146   -3.0926   -1.1206 H   0  0  0  0  0
    9.1589   -4.3491   -0.1922 H   0  0  0  0  0
   10.4802   -5.5319    1.3921 H   0  0  0  0  0
   12.4990   -5.7507    2.7414 H   0  0  0  0  0
   13.6871   -1.7616    1.6381 H   0  0  0  0  0
   11.6693   -1.5378    0.2586 H   0  0  0  0  0
   15.4235   -4.5159    4.6143 H   0  0  0  0  0
   14.5948   -5.7330    3.6384 H   0  0  0  0  0
   13.6664   -4.6602    4.7566 H   0  0  0  0  0
    6.8565    1.7119    0.2420 H   0  0  0  0  0
    8.3335    1.4469   -0.7204 H   0  0  0  0  0
    8.2926    0.6384    2.5689 H   0  0  0  0  0
   10.0814    3.9232    2.9686 H   0  0  0  0  0
   11.1691    4.5567    5.0606 H   0  0  0  0  0
   10.0012    0.8069    6.8334 H   0  0  0  0  0
    8.8926    0.1635    4.7384 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 40  1  0  0  0
  7 41  1  0  0  0
  8 14  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
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 16 17  2  0  0  0
 16 21  1  0  0  0
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 32 57  1  0  0  0
 33 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391270

>  <PubChem CID>
71698793

>  <Formula>
C27H24BrN3O3

>  <Molecular Weight>
518.411000

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

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC=C(C=C1)C2=NN(C(=O)C(=C2)CC3=CC=C(C=C3)OC)CC(=O)NC4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC1=CC=C(C=C1)C2=NN(C(=O)C(=C2)CC3=CC=C(C=C3)OC)CC(=O)NC4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C27H24BrN3O3/c1-18-3-7-20(8-4-18)25-16-21(15-19-5-13-24(34-2)14-6-19)27(33)31(30-25)17-26(32)29-23-11-9-22(28)10-12-23/h3-14,16H,15,17H2,1-2H3,(H,29,32)

>  <InChI Key>
FOTFXRLBUSVZRA-UHFFFAOYSA-N

