
 CHEMBL2391448

 33 34  0  0  0  0  0  0  0  0999 V2000
    5.4774   -2.6821   -2.9061 C   0  0  0  0  0
    5.2723   -2.0185   -1.5677 C   0  0  0  0  0
    5.6938   -0.8029   -1.4232 N   0  0  0  0  0
    5.4669   -0.1841   -0.2157 N   0  0  0  0  0
    4.8363   -0.7885    0.8617 C   0  0  0  0  0
    4.5974   -0.2269    1.9306 O   0  0  0  0  0
    4.4301   -2.2337    0.6820 C   0  0  0  0  0
    4.6195   -2.8077   -0.5082 C   0  0  0  0  0
    3.8668   -2.8744    1.7768 N   0  0  0  0  0
    5.8347    1.2299   -0.1349 C   0  0  0  0  0
    7.2298    1.4968    0.4408 C   0  0  0  0  0
    7.6068    2.6546    0.6165 O   0  0  0  0  0
    7.9718    0.3575    0.6928 N   0  0  0  0  0
    9.2425    0.2633    1.2908 C   0  0  0  0  0
   10.0056    1.3658    1.6822 C   0  0  0  0  0
   11.2552    1.1883    2.2876 C   0  0  0  0  0
   11.7431   -0.0961    2.5079 C   0  0  0  0  0
   10.9956   -1.2054    2.1237 C   0  0  0  0  0
    9.7502   -1.0239    1.5134 C   0  0  0  0  0
   13.4251   -0.3354    3.3354 Br  0  0  0  0  0
    4.9556   -3.6406   -2.9641 H   0  0  0  0  0
    6.5464   -2.8470   -3.0662 H   0  0  0  0  0
    5.0953   -2.0288   -3.6962 H   0  0  0  0  0
    4.3516   -3.8364   -0.7046 H   0  0  0  0  0
    3.1330   -3.5351    1.5411 H   0  0  0  0  0
    3.5733   -2.1915    2.4824 H   0  0  0  0  0
    5.1094    1.7524    0.4985 H   0  0  0  0  0
    5.7924    1.6610   -1.1413 H   0  0  0  0  0
    7.5257   -0.5115    0.4196 H   0  0  0  0  0
    9.6591    2.3832    1.5304 H   0  0  0  0  0
   11.8309    2.0614    2.5832 H   0  0  0  0  0
   11.3672   -2.2114    2.2972 H   0  0  0  0  0
    9.1785   -1.9034    1.2285 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  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 10  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 24  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 29  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391448

>  <PubChem CID>
71698442

>  <Formula>
C13H13BrN4O2

>  <Molecular Weight>
337.177000

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

>  <XlogP>
0.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C13H13BrN4O2/c1-8-6-11(15)13(20)18(17-8)7-12(19)16-10-4-2-9(14)3-5-10/h2-6H,7,15H2,1H3,(H,16,19)

>  <InChI Key>
WPYRTEPZXMIHCR-UHFFFAOYSA-N

