
 CHEMBL2322845

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.4248    0.3550    2.0656 C   0  0  0  0  0
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   -5.0260  -10.1219   -1.1784 Cl  0  0  0  0  0
   -4.4457   -8.3383   -3.4438 O   0  0  0  0  0
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    0.1987    2.1452    3.8659 Cl  0  0  0  0  0
    2.8141   -0.6149    2.3884 H   0  0  0  0  0
    2.7491    1.1006    2.7986 H   0  0  0  0  0
    2.8866    0.6187    1.1085 H   0  0  0  0  0
    1.8211   -0.9853   -0.2344 H   0  0  0  0  0
    0.2269   -1.3349   -0.8300 H   0  0  0  0  0
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   -1.8437   -4.7031   -2.4025 H   0  0  0  0  0
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    1.4697   -6.0773   -1.2311 H   0  0  0  0  0
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  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2322845

>  <PubChem CID>
11351191

>  <Formula>
C20H26Cl2N4O3

>  <Molecular Weight>
441.353000

>  <IUPAC Name>
2-[4-chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C20H26Cl2N4O3/c1-13-18(22)19(20(2,3)28)23-26(13)12-17(27)25-9-7-24(8-10-25)14-5-6-15(21)16(11-14)29-4/h5-6,11,28H,7-10,12H2,1-4H3

>  <InChI Key>
COYLRJDCJLFLMR-UHFFFAOYSA-N

