
 CHEMBL2322852

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.5356   -0.5483   -3.0455 C   0  0  0  0  0
    1.5590   -0.5551   -1.9034 C   0  0  0  0  0
    2.4576   -1.8197   -1.9771 C   0  0  0  0  0
    3.4400   -1.7075   -3.0814 N   0  0  0  0  0
    4.3036   -0.5187   -2.9222 C   0  0  0  0  0
    3.4551    0.7625   -2.8619 C   0  0  0  0  0
    2.3445    0.7025   -1.8934 N   0  0  0  0  0
    1.9259    1.9044   -1.3234 C   0  0  0  0  0
    2.6092    2.9272   -1.4312 O   0  0  0  0  0
    0.5898    1.9764   -0.6093 C   0  0  0  0  0
    0.7343    2.2474    0.8119 N   0  0  0  0  0
    0.7963    3.4623    1.4468 C   0  0  0  0  0
    0.7405    3.1784    2.7955 C   0  0  0  0  0
    0.6314    1.7710    2.8987 C   0  0  0  0  0
    0.6327    1.2066    1.6696 N   0  0  0  0  0
    0.5141    0.9451    4.1485 C   0  0  0  0  0
   -0.5514    0.0972    4.1021 F   0  0  0  0  0
    1.6146    0.1709    4.3541 F   0  0  0  0  0
    0.3513    1.6835    5.2797 F   0  0  0  0  0
    0.7724    4.3082    4.0650 Cl  0  0  0  0  0
    0.9003    4.7758    0.7591 C   0  0  0  0  0
    4.0595   -2.9330   -3.3854 C   0  0  0  0  0
    3.2841   -3.9665   -3.9507 C   0  0  0  0  0
    3.8324   -5.2168   -4.2705 C   0  0  0  0  0
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    5.9861   -4.4229   -3.5007 C   0  0  0  0  0
    5.4207   -3.1860   -3.1752 C   0  0  0  0  0
    5.9481   -6.9428   -4.4231 Cl  0  0  0  0  0
    3.1169   -6.2394   -4.8396 O   0  0  0  0  0
    1.7265   -6.2764   -4.5417 C   0  0  0  0  0
   -0.1175    0.3286   -2.9890 H   0  0  0  0  0
   -0.0962   -1.4416   -3.0038 H   0  0  0  0  0
    1.0237   -0.5268   -4.0257 H   0  0  0  0  0
    1.0130   -0.6260   -0.9578 H   0  0  0  0  0
    1.8155   -2.7020   -2.0837 H   0  0  0  0  0
    3.0009   -1.9274   -1.0285 H   0  0  0  0  0
    4.8914   -0.5984   -1.9979 H   0  0  0  0  0
    4.9970   -0.4311   -3.7686 H   0  0  0  0  0
    4.1108    1.6125   -2.6447 H   0  0  0  0  0
    3.0014    0.9519   -3.8426 H   0  0  0  0  0
   -0.0255    1.0830   -0.7144 H   0  0  0  0  0
    0.0044    2.7871   -1.0541 H   0  0  0  0  0
    0.9401    4.6928   -0.3292 H   0  0  0  0  0
    1.8048    5.3007    1.0832 H   0  0  0  0  0
    0.0355    5.4001    1.0098 H   0  0  0  0  0
    2.2434   -3.7537   -4.1738 H   0  0  0  0  0
    7.0445   -4.5920   -3.3201 H   0  0  0  0  0
    6.0728   -2.4344   -2.7398 H   0  0  0  0  0
    1.3413   -7.2465   -4.8715 H   0  0  0  0  0
    1.1857   -5.5017   -5.0924 H   0  0  0  0  0
    1.5457   -6.1934   -3.4643 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 21  1  0  0  0
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 22 23  2  0  0  0
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 24 29  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2322852

>  <PubChem CID>
57840518

>  <Formula>
C19H21Cl2F3N4O2

>  <Molecular Weight>
465.298000

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

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CN(CCN1C(=O)CN2C(=C(C(=N2)C(F)(F)F)Cl)C)C3=CC(=C(C=C3)Cl)OC

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C(=O)CN2C(=C(C(=N2)C(F)(F)F)Cl)C)C3=CC(=C(C=C3)Cl)OC

>  <InChI Std. ID>
InChI=1S/C19H21Cl2F3N4O2/c1-11-9-26(13-4-5-14(20)15(8-13)30-3)6-7-27(11)16(29)10-28-12(2)17(21)18(25-28)19(22,23)24/h4-5,8,11H,6-7,9-10H2,1-3H3/t11-/m1/s1

>  <InChI Key>
AVNJJXHDGSMSJP-LLVKDONJSA-N

