
 CHEMBL2391264

 59 62  0  0  0  0  0  0  0  0999 V2000
    4.0701    3.2145   -9.5459 C   0  0  0  0  0
    3.2237    3.9263   -8.6499 O   0  0  0  0  0
    3.4907    3.7613   -7.3190 C   0  0  0  0  0
    2.9748    4.7560   -6.4867 C   0  0  0  0  0
    3.2036    4.7188   -5.1105 C   0  0  0  0  0
    3.9434    3.6717   -4.5454 C   0  0  0  0  0
    4.4310    2.6590   -5.3810 C   0  0  0  0  0
    4.2030    2.7012   -6.7593 C   0  0  0  0  0
    4.2859    3.6773   -3.0730 C   0  0  0  0  0
    5.5841    4.3918   -2.8188 C   0  0  0  0  0
    5.6494    5.7091   -2.5952 C   0  0  0  0  0
    6.9824    6.3266   -2.4381 C   0  0  0  0  0
    8.0950    5.6729   -2.5710 N   0  0  0  0  0
    8.0229    4.3127   -2.7841 N   0  0  0  0  0
    6.8353    3.5901   -2.8416 C   0  0  0  0  0
    6.7896    2.3676   -2.9412 O   0  0  0  0  0
    9.2854    3.5796   -2.7205 C   0  0  0  0  0
    9.8106    3.0884   -4.0718 C   0  0  0  0  0
   10.6994    2.2379   -4.1050 O   0  0  0  0  0
    9.2921    3.7549   -5.1695 N   0  0  0  0  0
    9.6216    3.5581   -6.5262 C   0  0  0  0  0
   10.6646    2.7352   -6.9628 C   0  0  0  0  0
   10.9291    2.5768   -8.3280 C   0  0  0  0  0
   10.1465    3.2412   -9.2661 C   0  0  0  0  0
    9.1100    4.0727   -8.8505 C   0  0  0  0  0
    8.8535    4.2338   -7.4837 C   0  0  0  0  0
   10.4908    3.0102  -11.1098 Br  0  0  0  0  0
    7.0101    7.7921   -2.1523 C   0  0  0  0  0
    5.9886    8.4180   -1.4242 C   0  0  0  0  0
    6.0110    9.8009   -1.2144 C   0  0  0  0  0
    7.0598   10.5677   -1.7194 C   0  0  0  0  0
    8.1105    9.9378   -2.3893 C   0  0  0  0  0
    8.0875    8.5572   -2.6107 C   0  0  0  0  0
    7.1769   11.9231   -1.5836 O   0  0  0  0  0
    5.9507   12.6349   -1.4453 C   0  0  0  0  0
    3.8518    3.5643  -10.5594 H   0  0  0  0  0
    3.8636    2.1403   -9.5125 H   0  0  0  0  0
    5.1269    3.4208   -9.3425 H   0  0  0  0  0
    2.4071    5.5766   -6.9185 H   0  0  0  0  0
    2.8116    5.5205   -4.4898 H   0  0  0  0  0
    5.0074    1.8336   -4.9640 H   0  0  0  0  0
    4.5935    1.8910   -7.3659 H   0  0  0  0  0
    4.3080    2.6516   -2.6849 H   0  0  0  0  0
    3.4722    4.1642   -2.5177 H   0  0  0  0  0
    4.7611    6.3261   -2.6107 H   0  0  0  0  0
    9.1496    2.7056   -2.0738 H   0  0  0  0  0
   10.0525    4.2255   -2.2790 H   0  0  0  0  0
    8.5606    4.4274   -4.9615 H   0  0  0  0  0
   11.3038    2.2044   -6.2645 H   0  0  0  0  0
   11.7469    1.9315   -8.6385 H   0  0  0  0  0
    8.4957    4.5956   -9.5787 H   0  0  0  0  0
    8.0344    4.8824   -7.1824 H   0  0  0  0  0
    5.1721    7.8484   -0.9894 H   0  0  0  0  0
    5.2077   10.2483   -0.6377 H   0  0  0  0  0
    8.9466   10.5290   -2.7558 H   0  0  0  0  0
    8.9092    8.0921   -3.1506 H   0  0  0  0  0
    6.1712   13.7025   -1.5379 H   0  0  0  0  0
    5.5084   12.4720   -0.4575 H   0  0  0  0  0
    5.2446   12.3690   -2.2402 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  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 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 28  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 53  1  0  0  0
 30 31  2  0  0  0
 30 54  1  0  0  0
 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 55  1  0  0  0
 33 56  1  0  0  0
 34 35  1  0  0  0
 35 57  1  0  0  0
 35 58  1  0  0  0
 35 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391264

>  <PubChem CID>
71698624

>  <Formula>
C27H24BrN3O4

>  <Molecular Weight>
534.410000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br)C4=CC=C(C=C4)OC

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br)C4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C27H24BrN3O4/c1-34-23-11-3-18(4-12-23)15-20-16-25(19-5-13-24(35-2)14-6-19)30-31(27(20)33)17-26(32)29-22-9-7-21(28)8-10-22/h3-14,16H,15,17H2,1-2H3,(H,29,32)

>  <InChI Key>
ZWGMKUNSHWUUJH-UHFFFAOYSA-N

