
 CHEMBL2391273

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.0028    9.3850   -3.2620 C   0  0  0  0  0
    1.2977    8.0398   -3.6193 O   0  0  0  0  0
    2.0936    7.3299   -2.7629 C   0  0  0  0  0
    2.6400    7.8050   -1.5714 C   0  0  0  0  0
    3.4369    6.9698   -0.7812 C   0  0  0  0  0
    3.7025    5.6498   -1.1729 C   0  0  0  0  0
    3.1549    5.1792   -2.3722 C   0  0  0  0  0
    2.3531    6.0144   -3.1547 C   0  0  0  0  0
    4.5900    4.7572   -0.3308 C   0  0  0  0  0
    6.0254    4.7566   -0.7887 C   0  0  0  0  0
    6.8085    5.8416   -0.7258 C   0  0  0  0  0
    8.1933    5.7372   -1.2280 C   0  0  0  0  0
    8.7068    4.6408   -1.6887 N   0  0  0  0  0
    7.9195    3.5133   -1.7060 N   0  0  0  0  0
    6.5894    3.4783   -1.3007 C   0  0  0  0  0
    5.8925    2.4706   -1.3662 O   0  0  0  0  0
    8.5630    2.2883   -2.1907 C   0  0  0  0  0
    8.3995    2.0457   -3.6945 C   0  0  0  0  0
    8.8769    1.0325   -4.2065 O   0  0  0  0  0
    7.7004    3.0403   -4.3541 N   0  0  0  0  0
    7.3137    3.0861   -5.7049 C   0  0  0  0  0
    7.6955    2.1396   -6.6591 C   0  0  0  0  0
    7.2663    2.2570   -7.9865 C   0  0  0  0  0
    6.4452    3.3178   -8.3590 C   0  0  0  0  0
    6.0529    4.2656   -7.4183 C   0  0  0  0  0
    6.4921    4.1517   -6.0966 C   0  0  0  0  0
    5.8614    3.4729  -10.1494 Br  0  0  0  0  0
    9.0398    6.9639   -1.1580 C   0  0  0  0  0
    8.5085    8.2496   -1.3362 C   0  0  0  0  0
    9.3425    9.3682   -1.2460 C   0  0  0  0  0
   10.6997    9.1991   -0.9939 C   0  0  0  0  0
   11.2455    7.9312   -0.8378 C   0  0  0  0  0
   10.4165    6.8106   -0.9253 C   0  0  0  0  0
   11.4921   10.2747   -0.9055 F   0  0  0  0  0
    0.3540    9.8041   -4.0371 H   0  0  0  0  0
    1.9141    9.9915   -3.2264 H   0  0  0  0  0
    0.4590    9.4324   -2.3123 H   0  0  0  0  0
    2.4630    8.8179   -1.2248 H   0  0  0  0  0
    3.8458    7.3598    0.1484 H   0  0  0  0  0
    3.3384    4.1582   -2.7023 H   0  0  0  0  0
    1.9221    5.6365   -4.0789 H   0  0  0  0  0
    4.1582    3.7499   -0.3189 H   0  0  0  0  0
    4.5488    5.0854    0.7160 H   0  0  0  0  0
    6.4485    6.7764   -0.3185 H   0  0  0  0  0
    8.1392    1.4281   -1.6608 H   0  0  0  0  0
    9.6341    2.3486   -1.9656 H   0  0  0  0  0
    7.4273    3.8268   -3.7738 H   0  0  0  0  0
    8.3372    1.3004   -6.4060 H   0  0  0  0  0
    7.5810    1.5134   -8.7144 H   0  0  0  0  0
    5.4061    5.0919   -7.6983 H   0  0  0  0  0
    6.1682    4.8958   -5.3743 H   0  0  0  0  0
    7.4580    8.4040   -1.5651 H   0  0  0  0  0
    8.9453   10.3703   -1.3785 H   0  0  0  0  0
   12.3092    7.8214   -0.6502 H   0  0  0  0  0
   10.8494    5.8192   -0.8020 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
 17 45  1  0  0  0
 17 46  1  0  0  0
 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
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
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 25 50  1  0  0  0
 26 51  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
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 30 31  2  0  0  0
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 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 54  1  0  0  0
 33 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2391273

>  <PubChem CID>
71698796

>  <Formula>
C26H21BrFN3O3

>  <Molecular Weight>
522.374000

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

>  <XlogP>
5.0

>  <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)F

>  <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)F

>  <InChI Std. ID>
InChI=1S/C26H21BrFN3O3/c1-34-23-12-2-17(3-13-23)14-19-15-24(18-4-8-21(28)9-5-18)30-31(26(19)33)16-25(32)29-22-10-6-20(27)7-11-22/h2-13,15H,14,16H2,1H3,(H,29,32)

>  <InChI Key>
QNQOZSCNEPIKND-UHFFFAOYSA-N

