
 CHEMBL2391447

 52 54  0  0  0  0  0  0  0  0999 V2000
    0.9874    0.8514    0.8962 C   0  0  0  0  0
    2.3686    0.3674    0.5093 C   0  0  0  0  0
    3.2439    1.2836    0.2405 N   0  0  0  0  0
    4.5062    0.8931   -0.1039 N   0  0  0  0  0
    4.8916   -0.4215   -0.2210 C   0  0  0  0  0
    6.0081   -0.7759   -0.6075 O   0  0  0  0  0
    3.8924   -1.4835    0.1639 C   0  0  0  0  0
    2.6507   -1.0939    0.5126 C   0  0  0  0  0
    1.6029   -2.0758    0.8997 C   0  0  0  0  0
    0.4727   -1.9831    0.4199 O   0  0  0  0  0
    1.9117   -3.1329    1.9308 C   0  0  0  0  0
    4.4209   -2.7831    0.1603 N   0  0  0  0  0
    3.9952   -3.7930   -0.7425 C   0  0  0  0  0
    4.1978   -5.1290   -0.3702 C   0  0  0  0  0
    3.8894   -6.1726   -1.2455 C   0  0  0  0  0
    3.3990   -5.8852   -2.5170 C   0  0  0  0  0
    3.2677   -4.5583   -2.9244 C   0  0  0  0  0
    3.5600   -3.5150   -2.0420 C   0  0  0  0  0
    3.0752   -6.8348   -3.4464 O   0  0  0  0  0
    2.3974   -7.9646   -2.9025 C   0  0  0  0  0
    5.4825    1.9601   -0.2948 C   0  0  0  0  0
    5.2796    2.7310   -1.5961 C   0  0  0  0  0
    4.7686    3.8464   -1.5839 O   0  0  0  0  0
    5.7482    2.0622   -2.7212 N   0  0  0  0  0
    5.8290    2.5807   -4.0334 C   0  0  0  0  0
    5.5467    3.9108   -4.3636 C   0  0  0  0  0
    5.6591    4.3643   -5.6827 C   0  0  0  0  0
    6.0575    3.4868   -6.6839 C   0  0  0  0  0
    6.3519    2.1617   -6.3750 C   0  0  0  0  0
    6.2425    1.7121   -5.0527 C   0  0  0  0  0
    6.2011    4.0976   -8.4664 Br  0  0  0  0  0
    0.6761    0.3982    1.8421 H   0  0  0  0  0
    0.2720    0.6036    0.1075 H   0  0  0  0  0
    0.9900    1.9382    1.0281 H   0  0  0  0  0
    1.9539   -4.1123    1.4514 H   0  0  0  0  0
    1.1160   -3.1329    2.6824 H   0  0  0  0  0
    2.8514   -2.9294    2.4501 H   0  0  0  0  0
    5.4392   -2.6990    0.0104 H   0  0  0  0  0
    4.5916   -5.3634    0.6161 H   0  0  0  0  0
    4.0621   -7.1946   -0.9245 H   0  0  0  0  0
    2.9310   -4.3357   -3.9337 H   0  0  0  0  0
    3.4594   -2.4933   -2.3960 H   0  0  0  0  0
    1.9239   -8.5002   -3.7306 H   0  0  0  0  0
    1.6078   -7.6636   -2.2042 H   0  0  0  0  0
    3.1032   -8.6481   -2.4208 H   0  0  0  0  0
    6.5037    1.5615   -0.2773 H   0  0  0  0  0
    5.3997    2.6579    0.5464 H   0  0  0  0  0
    6.0430    1.1005   -2.5914 H   0  0  0  0  0
    5.2423    4.6353   -3.6142 H   0  0  0  0  0
    5.4326    5.4034   -5.9079 H   0  0  0  0  0
    6.6662    1.4707   -7.1541 H   0  0  0  0  0
    6.4790    0.6734   -4.8380 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  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 21  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  2  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 20 43  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 29  1  0  0  0
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 29 30  2  0  0  0
 29 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391447

>  <PubChem CID>
71698365

>  <Formula>
C22H21BrN4O4

>  <Molecular Weight>
485.338000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NN(C(=O)C(=C1C(=O)C)NC2=CC=C(C=C2)OC)CC(=O)NC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC1=NN(C(=O)C(=C1C(=O)C)NC2=CC=C(C=C2)OC)CC(=O)NC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C22H21BrN4O4/c1-13-20(14(2)28)21(25-17-8-10-18(31-3)11-9-17)22(30)27(26-13)12-19(29)24-16-6-4-15(23)5-7-16/h4-11,25H,12H2,1-3H3,(H,24,29)

>  <InChI Key>
VRBJPKODQPKKFN-UHFFFAOYSA-N

