
 CHEMBL2322869

 56 58  0  0  0  0  0  0  0  0999 V2000
    8.0951    1.1226   -0.8350 C   0  0  0  0  0
    6.8397    1.8781   -0.9332 N   0  0  0  0  0
    7.0076    3.1646   -0.2454 C   0  0  0  0  0
    6.4591    2.1224   -2.3347 C   0  0  0  0  0
    6.0024    0.8717   -3.0138 C   0  0  0  0  0
    6.6990   -0.0046   -3.8228 C   0  0  0  0  0
    5.8073   -1.0627   -4.1161 C   0  0  0  0  0
    4.5852   -0.8068   -3.5997 N   0  0  0  0  0
    4.7264    0.3671   -2.9401 N   0  0  0  0  0
    3.5781    0.8914   -2.2163 C   0  0  0  0  0
    2.9819    2.1061   -2.8977 C   0  0  0  0  0
    3.2373    3.2288   -2.4513 O   0  0  0  0  0
    2.1756    1.9595   -4.0122 N   0  0  0  0  0
    1.6794    3.1535   -4.7119 C   0  0  0  0  0
    1.9076    3.0646   -6.2356 C   0  0  0  0  0
    1.3743    1.7860   -6.7769 N   0  0  0  0  0
    1.9111    0.5952   -6.0695 C   0  0  0  0  0
    1.6479    0.6998   -4.5550 C   0  0  0  0  0
    1.4211    1.7554   -8.1865 C   0  0  0  0  0
    0.4796    2.5113   -8.9157 C   0  0  0  0  0
    0.4654    2.5209  -10.3190 C   0  0  0  0  0
    1.4245    1.7648  -11.0055 C   0  0  0  0  0
    2.3684    1.0161  -10.3049 C   0  0  0  0  0
    2.3620    1.0101   -8.9083 C   0  0  0  0  0
    1.4820    1.7236  -12.7339 Cl  0  0  0  0  0
   -0.4281    3.2197  -11.0892 O   0  0  0  0  0
   -1.4277    3.9790  -10.4255 C   0  0  0  0  0
    6.0936   -2.3255   -4.8781 C   0  0  0  0  0
    5.8646   -3.4381   -4.1270 F   0  0  0  0  0
    5.3109   -2.4369   -5.9870 F   0  0  0  0  0
    7.3785   -2.4235   -5.3114 F   0  0  0  0  0
    8.3177    0.1389   -4.3219 Cl  0  0  0  0  0
    7.9709    0.0995   -1.2025 H   0  0  0  0  0
    8.4089    1.0257    0.2109 H   0  0  0  0  0
    8.9116    1.6004   -1.3895 H   0  0  0  0  0
    7.2930    3.0100    0.8016 H   0  0  0  0  0
    6.0638    3.7205   -0.2315 H   0  0  0  0  0
    7.7729    3.7901   -0.7203 H   0  0  0  0  0
    7.2870    2.5789   -2.8927 H   0  0  0  0  0
    5.6497    2.8566   -2.3720 H   0  0  0  0  0
    3.9188    1.1666   -1.2123 H   0  0  0  0  0
    2.8333    0.1011   -2.0880 H   0  0  0  0  0
    2.1543    4.0644   -4.3323 H   0  0  0  0  0
    0.6066    3.2269   -4.4964 H   0  0  0  0  0
    1.4213    3.9280   -6.7053 H   0  0  0  0  0
    2.9838    3.1279   -6.4443 H   0  0  0  0  0
    1.4280   -0.3136   -6.4477 H   0  0  0  0  0
    2.9937    0.5127   -6.2238 H   0  0  0  0  0
    0.5677    0.7059   -4.3638 H   0  0  0  0  0
    2.0578   -0.1697   -4.0451 H   0  0  0  0  0
   -0.2572    3.0724   -8.3497 H   0  0  0  0  0
    3.1145    0.4337  -10.8391 H   0  0  0  0  0
    3.1238    0.4231   -8.4054 H   0  0  0  0  0
   -2.0590    4.4395  -11.1921 H   0  0  0  0  0
   -0.9804    4.7846   -9.8346 H   0  0  0  0  0
   -2.0682    3.3405   -9.8088 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  9  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  2  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
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 18 49  1  0  0  0
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 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
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 24 53  1  0  0  0
 26 27  1  0  0  0
 27 54  1  0  0  0
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 27 56  1  0  0  0
 28 31  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2322869

>  <PubChem CID>
57840515

>  <Formula>
C20H24Cl2F3N5O2

>  <Molecular Weight>
494.340000

>  <IUPAC Name>
2-[4-chloro-5-[(dimethylamino)methyl]-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CN(C)CC1=C(C(=NN1CC(=O)N2CCN(CC2)C3=CC(=C(C=C3)Cl)OC)C(F)(F)F)Cl

>  <Isomeric SMILES>
CN(C)CC1=C(C(=NN1CC(=O)N2CCN(CC2)C3=CC(=C(C=C3)Cl)OC)C(F)(F)F)Cl

>  <InChI Std. ID>
InChI=1S/C20H24Cl2F3N5O2/c1-27(2)11-15-18(22)19(20(23,24)25)26-30(15)12-17(31)29-8-6-28(7-9-29)13-4-5-14(21)16(10-13)32-3/h4-5,10H,6-9,11-12H2,1-3H3

>  <InChI Key>
AREUOMXQUXCLHD-UHFFFAOYSA-N

