
 CHEMBL2391276

 58 61  0  0  0  0  0  0  0  0999 V2000
    5.4290   10.1810    3.6632 C   0  0  0  0  0
    4.7755   10.1033    2.4025 O   0  0  0  0  0
    4.8770    8.9190    1.7260 C   0  0  0  0  0
    5.5349    7.7744    2.1727 C   0  0  0  0  0
    5.5647    6.6256    1.3756 C   0  0  0  0  0
    4.9518    6.6091    0.1129 C   0  0  0  0  0
    4.2827    7.7570   -0.3248 C   0  0  0  0  0
    4.2463    8.8996    0.4797 C   0  0  0  0  0
    5.0300    5.3701   -0.7595 C   0  0  0  0  0
    6.4256    4.9972   -1.2018 C   0  0  0  0  0
    7.4292    5.8675   -1.3687 C   0  0  0  0  0
    8.7763    5.3569   -1.6977 C   0  0  0  0  0
    9.0296    4.0938   -1.8670 N   0  0  0  0  0
    7.9872    3.2018   -1.7677 N   0  0  0  0  0
    6.6814    3.5520   -1.4456 C   0  0  0  0  0
    5.7697    2.7379   -1.3417 O   0  0  0  0  0
    8.2919    1.8137   -2.1201 C   0  0  0  0  0
    8.7251    0.9162   -0.9561 C   0  0  0  0  0
    8.9776   -0.2698   -1.1659 O   0  0  0  0  0
    8.8085    1.5536    0.2680 N   0  0  0  0  0
    9.1834    1.0006    1.5084 C   0  0  0  0  0
    9.6211   -0.3158    1.6765 C   0  0  0  0  0
    9.9945   -0.7884    2.9403 C   0  0  0  0  0
    9.9234    0.0546    4.0447 C   0  0  0  0  0
    9.4810    1.3660    3.8972 C   0  0  0  0  0
    9.1157    1.8367    2.6311 C   0  0  0  0  0
   10.4329   -0.5818    5.7494 Br  0  0  0  0  0
    9.9552    6.3200   -1.8300 C   0  0  0  0  0
    9.6404    7.7846   -1.6534 C   0  0  0  0  0
    9.3055    8.5772   -2.7605 C   0  0  0  0  0
    8.9262    9.9085   -2.5853 C   0  0  0  0  0
    8.8753   10.4578   -1.3055 C   0  0  0  0  0
    9.2156    9.6816   -0.1994 C   0  0  0  0  0
    9.6021    8.3522   -0.3709 C   0  0  0  0  0
    5.2660   11.1862    4.0638 H   0  0  0  0  0
    6.5095   10.0364    3.5571 H   0  0  0  0  0
    5.0023    9.4658    4.3742 H   0  0  0  0  0
    6.0327    7.7395    3.1356 H   0  0  0  0  0
    6.0808    5.7416    1.7448 H   0  0  0  0  0
    3.7858    7.7772   -1.2921 H   0  0  0  0  0
    3.7220    9.7863    0.1307 H   0  0  0  0  0
    4.4039    5.4956   -1.6522 H   0  0  0  0  0
    4.5758    4.5568   -0.1795 H   0  0  0  0  0
    7.2817    6.9300   -1.2283 H   0  0  0  0  0
    9.0986    1.8166   -2.8619 H   0  0  0  0  0
    7.4071    1.3563   -2.5763 H   0  0  0  0  0
    8.5786    2.5405    0.2528 H   0  0  0  0  0
    9.6960   -1.0045    0.8407 H   0  0  0  0  0
   10.3403   -1.8138    3.0430 H   0  0  0  0  0
    9.4172    2.0279    4.7567 H   0  0  0  0  0
    8.7705    2.8628    2.5390 H   0  0  0  0  0
   10.4085    6.1607   -2.8171 H   0  0  0  0  0
   10.7163    6.0226   -1.0969 H   0  0  0  0  0
    9.3250    8.1605   -3.7655 H   0  0  0  0  0
    8.6616   10.5164   -3.4469 H   0  0  0  0  0
    8.5678   11.4916   -1.1695 H   0  0  0  0  0
    9.1704   10.1111    0.7981 H   0  0  0  0  0
    9.8516    7.7566    0.5046 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  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  2  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8 41  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 11 44  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
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 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 47  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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 24 25  1  0  0  0
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 28 53  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
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 31 32  2  0  0  0
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 32 33  1  0  0  0
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 33 34  2  0  0  0
 33 57  1  0  0  0
 34 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391276

>  <PubChem CID>
71698878

>  <Formula>
C27H24BrN3O3

>  <Molecular Weight>
518.411000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br)CC4=CC=CC=C4

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CC2=CC(=NN(C2=O)CC(=O)NC3=CC=C(C=C3)Br)CC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H24BrN3O3/c1-34-25-13-7-20(8-14-25)15-21-17-24(16-19-5-3-2-4-6-19)30-31(27(21)33)18-26(32)29-23-11-9-22(28)10-12-23/h2-14,17H,15-16,18H2,1H3,(H,29,32)

>  <InChI Key>
DFGQHQWDBGAVQM-UHFFFAOYSA-N

