
 CHEMBL597601

 46 49  0  0  0  0  0  0  0  0999 V2000
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    0.8294   -1.2804   -0.5918 C   0  0  0  0  0
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    1.0575   -0.3136    1.6754 C   0  0  0  0  0
    1.6916   -1.5325    2.2513 C   0  0  0  0  0
    1.1078   -2.7593    2.5028 C   0  0  0  0  0
    2.0807   -3.5864    3.0203 N   0  0  0  0  0
    3.2529   -2.9203    3.1773 N   0  0  0  0  0
    3.0171   -1.6996    2.6949 C   0  0  0  0  0
    1.9642   -4.9634    3.3649 C   0  0  0  0  0
    0.7660   -5.6654    3.1631 C   0  0  0  0  0
    0.6838   -7.0220    3.4963 C   0  0  0  0  0
    1.7910   -7.6772    4.0319 C   0  0  0  0  0
    2.9842   -6.9899    4.2382 C   0  0  0  0  0
    3.0729   -5.6352    3.9048 C   0  0  0  0  0
    1.6815   -9.3454    4.4372 Cl  0  0  0  0  0
   -2.7582   -0.1122   -1.1340 C   0  0  0  0  0
   -3.4487    1.0351   -1.5653 C   0  0  0  0  0
   -4.8431    1.0605   -1.7020 C   0  0  0  0  0
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    0.0974   -3.0965    2.3346 H   0  0  0  0  0
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    4.0154   -5.1150    4.0704 H   0  0  0  0  0
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   -6.6733   -0.0596   -1.5331 H   0  0  0  0  0
   -5.5166   -2.1347   -0.8201 H   0  0  0  0  0
   -3.1052   -2.1909   -0.5782 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  8  9  2  0  0  0
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  9 10  1  0  0  0
  9 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL597601

>  <PubChem CID>
11624518

>  <Formula>
C20H21ClN4

>  <Molecular Weight>
352.866000

>  <IUPAC Name>
1-[[1-(4-chlorophenyl)pyrazol-4-yl]methyl]-4-phenylpiperazine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCN1CC2=CN(N=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

>  <Isomeric SMILES>
C1CN(CCN1CC2=CN(N=C2)C3=CC=C(C=C3)Cl)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H21ClN4/c21-18-6-8-20(9-7-18)25-16-17(14-22-25)15-23-10-12-24(13-11-23)19-4-2-1-3-5-19/h1-9,14,16H,10-13,15H2

>  <InChI Key>
MHJWMIITIMUUKU-UHFFFAOYSA-N

