
 CHEMBL1209455

 57 61  0  0  0  0  0  0  0  0999 V2000
    2.6532   -0.2622   -2.9015 C   0  0  0  0  0
    1.6566    0.5816   -2.0949 C   0  0  0  0  0
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    3.2680    1.6005   -0.4836 C   0  0  0  0  0
    2.2144    1.8263   -1.4998 N   0  0  0  0  0
    2.4704    2.8780   -2.3896 C   0  0  0  0  0
    3.0080    2.6180   -3.5920 N   0  0  0  0  0
    3.2368    3.6164   -4.5033 N   0  0  0  0  0
    2.8907    4.8959   -4.2407 C   0  0  0  0  0
    2.2607    5.2307   -3.0231 C   0  0  0  0  0
    2.0918    4.1960   -2.0724 C   0  0  0  0  0
    1.4992    4.5469   -0.8501 C   0  0  0  0  0
    1.0715    5.7844   -0.5087 N   0  0  0  0  0
    1.1967    6.7375   -1.4456 C   0  0  0  0  0
    1.7587    6.5119   -2.6918 C   0  0  0  0  0
    3.2920    5.8332   -5.3186 C   0  0  0  0  0
    3.8723    7.0859   -5.0549 C   0  0  0  0  0
    4.3152    7.9224   -6.0877 C   0  0  0  0  0
    4.2239    7.5169   -7.4243 C   0  0  0  0  0
    3.6639    6.2655   -7.7059 C   0  0  0  0  0
    3.2010    5.4445   -6.6703 C   0  0  0  0  0
    4.7657    8.3763   -8.5406 C   0  0  0  0  0
    5.9004    7.8602   -9.0884 F   0  0  0  0  0
    3.8846    8.5202   -9.5688 F   0  0  0  0  0
    5.0845    9.6406   -8.1446 F   0  0  0  0  0
    2.7789   -1.7319    0.2556 C   0  0  0  0  0
    3.8577   -1.8153    0.8393 O   0  0  0  0  0
    2.2186   -2.9741   -0.3307 C   0  0  0  0  0
    3.0643   -3.7904   -1.0903 C   0  0  0  0  0
    2.5653   -4.9523   -1.6796 C   0  0  0  0  0
    1.2267   -5.3040   -1.5025 C   0  0  0  0  0
    0.3908   -4.5108   -0.7146 C   0  0  0  0  0
    0.8896   -3.3546   -0.1121 C   0  0  0  0  0
    2.9617    0.2305   -3.8261 H   0  0  0  0  0
    2.1914   -1.2108   -3.1981 H   0  0  0  0  0
    3.5604   -0.4995   -2.3390 H   0  0  0  0  0
    0.8174    0.8469   -2.7518 H   0  0  0  0  0
    0.6424   -1.1820   -1.3390 H   0  0  0  0  0
    0.2617    0.2864   -0.4408 H   0  0  0  0  0
    1.9167    1.2325    1.1809 H   0  0  0  0  0
    3.4954    0.4622    1.3615 H   0  0  0  0  0
    3.5930    2.5469   -0.0351 H   0  0  0  0  0
    4.1499    1.1367   -0.9404 H   0  0  0  0  0
    1.3373    3.8024   -0.0732 H   0  0  0  0  0
    0.8167    7.7161   -1.1688 H   0  0  0  0  0
    1.7759    7.3353   -3.3984 H   0  0  0  0  0
    4.0280    7.4199   -4.0309 H   0  0  0  0  0
    4.7599    8.8845   -5.8357 H   0  0  0  0  0
    3.6036    5.9100   -8.7340 H   0  0  0  0  0
    2.7929    4.4665   -6.9280 H   0  0  0  0  0
    4.1092   -3.5187   -1.2240 H   0  0  0  0  0
    3.2208   -5.5837   -2.2746 H   0  0  0  0  0
    0.8378   -6.2059   -1.9694 H   0  0  0  0  0
   -0.6478   -4.7971   -0.5682 H   0  0  0  0  0
    0.2399   -2.7501    0.5157 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  7  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
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  7  8  1  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1209455

>  <PubChem CID>
25226761

>  <Formula>
C26H22F3N5O

>  <Molecular Weight>
477.491000

>  <IUPAC Name>
[(3R)-3-methyl-4-[1-[4-(trifluoromethyl)phenyl]pyrido[3,4-d]pyridazin-4-yl]piperazin-1-yl]-phenylmethanone

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1CN(CCN1C2=NN=C(C3=C2C=NC=C3)C4=CC=C(C=C4)C(F)(F)F)C(=O)C5=CC=CC=C5

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NN=C(C3=C2C=NC=C3)C4=CC=C(C=C4)C(F)(F)F)C(=O)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C26H22F3N5O/c1-17-16-33(25(35)19-5-3-2-4-6-19)13-14-34(17)24-22-15-30-12-11-21(22)23(31-32-24)18-7-9-20(10-8-18)26(27,28)29/h2-12,15,17H,13-14,16H2,1H3/t17-/m1/s1

>  <InChI Key>
ASPCZWIUJMXPKZ-QGZVFWFLSA-N

