
 CHEMBL2391449

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.0456    1.4960    0.2916 C   0  0  0  0  0
    2.4075    0.8552    0.1988 C   0  0  0  0  0
    3.4455    1.6285    0.2479 N   0  0  0  0  0
    4.6819    1.0301    0.2189 N   0  0  0  0  0
    4.8845   -0.3372    0.1096 C   0  0  0  0  0
    5.9952   -0.8668    0.0518 O   0  0  0  0  0
    3.6557   -1.2162    0.0191 C   0  0  0  0  0
    2.4646   -0.6082    0.0381 C   0  0  0  0  0
    3.9368   -2.5597   -0.1606 N   0  0  0  0  0
    3.1241   -3.7000   -0.1814 C   0  0  0  0  0
    3.5230   -4.7835   -0.9787 C   0  0  0  0  0
    2.7226   -5.9242   -1.1196 C   0  0  0  0  0
    1.4973   -5.9992   -0.4644 C   0  0  0  0  0
    1.1014   -4.9418    0.3530 C   0  0  0  0  0
    1.9017   -3.8004    0.4854 C   0  0  0  0  0
    0.6221   -7.0471   -0.5229 O   0  0  0  0  0
    0.7820   -7.9372   -1.6223 C   0  0  0  0  0
    5.8430    1.9166    0.3019 C   0  0  0  0  0
    6.3397    2.3691   -1.0742 C   0  0  0  0  0
    7.4747    2.8218   -1.2095 O   0  0  0  0  0
    5.3550    2.3475   -2.0490 N   0  0  0  0  0
    5.4625    2.7117   -3.4031 C   0  0  0  0  0
    6.6487    3.1379   -4.0047 C   0  0  0  0  0
    6.6741    3.4875   -5.3599 C   0  0  0  0  0
    5.5109    3.4063   -6.1193 C   0  0  0  0  0
    4.3222    2.9756   -5.5369 C   0  0  0  0  0
    4.3001    2.6290   -4.1823 C   0  0  0  0  0
    5.5447    3.8826   -7.9477 Br  0  0  0  0  0
    0.2534    0.7474    0.3805 H   0  0  0  0  0
    0.8686    2.0995   -0.6033 H   0  0  0  0  0
    1.0109    2.1453    1.1721 H   0  0  0  0  0
    1.5333   -1.1385   -0.0943 H   0  0  0  0  0
    4.9357   -2.7316   -0.2975 H   0  0  0  0  0
    4.4676   -4.7424   -1.5173 H   0  0  0  0  0
    3.0891   -6.7328   -1.7433 H   0  0  0  0  0
    0.1576   -5.0024    0.8898 H   0  0  0  0  0
    1.5648   -3.0163    1.1549 H   0  0  0  0  0
   -0.0611   -8.6348   -1.6120 H   0  0  0  0  0
    1.7001   -8.5247   -1.5249 H   0  0  0  0  0
    0.7571   -7.3976   -2.5752 H   0  0  0  0  0
    6.6628    1.3971    0.8095 H   0  0  0  0  0
    5.5720    2.8049    0.8832 H   0  0  0  0  0
    4.4415    2.0533   -1.7125 H   0  0  0  0  0
    7.5771    3.2108   -3.4465 H   0  0  0  0  0
    7.6082    3.8206   -5.8050 H   0  0  0  0  0
    3.4105    2.9074   -6.1243 H   0  0  0  0  0
    3.3621    2.2963   -3.7458 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 18  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 32  1  0  0  0
  9 10  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
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 12 13  2  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 17 38  1  0  0  0
 17 39  1  0  0  0
 17 40  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 18 42  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  1  0  0  0
 21 43  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
 24 45  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 46  1  0  0  0
 27 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391449

>  <PubChem CID>
71699142

>  <Formula>
C20H19BrN4O3

>  <Molecular Weight>
443.301000

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

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NN(C(=O)C(=C1)NC2=CC=C(C=C2)OC)CC(=O)NC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC1=NN(C(=O)C(=C1)NC2=CC=C(C=C2)OC)CC(=O)NC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C20H19BrN4O3/c1-13-11-18(22-15-7-9-17(28-2)10-8-15)20(27)25(24-13)12-19(26)23-16-5-3-14(21)4-6-16/h3-11,22H,12H2,1-2H3,(H,23,26)

>  <InChI Key>
PVYJAQPPAZLPCA-UHFFFAOYSA-N

