
 CHEMBL1689130

 54 56  0  0  0  0  0  0  0  0999 V2000
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    3.5927    7.7469    1.0261 Cl  0  0  0  0  0
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    2.1263   -4.0073   -1.6317 C   0  0  0  0  0
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    0.7798    1.6054   -0.0344 H   0  0  0  0  0
    0.3932   -0.0732    0.3765 H   0  0  0  0  0
    0.5498    0.4138   -1.3176 H   0  0  0  0  0
    2.7664    0.3754    0.7964 H   0  0  0  0  0
    2.0831   -1.8649    0.0117 H   0  0  0  0  0
    3.7792   -1.4662   -0.2951 H   0  0  0  0  0
    4.4749   -0.8582   -2.6601 H   0  0  0  0  0
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    4.0491   -3.1162   -2.0682 H   0  0  0  0  0
    2.9192   -3.1454   -3.3952 H   0  0  0  0  0
    1.9213   -6.0233    1.1332 H   0  0  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 18  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
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  8 10  1  0  0  0
  8  9  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1689130

>  <PubChem CID>
11633804

>  <Formula>
C22H24Cl2N2O4

>  <Molecular Weight>
451.344000

>  <IUPAC Name>
2-[4-chloro-2-[[(3S)-4-[2-(3-chlorophenyl)acetyl]-3-methylpiperazin-1-yl]methyl]phenoxy]acetic acid

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CN(CCN1C(=O)CC2=CC(=CC=C2)Cl)CC3=C(C=CC(=C3)Cl)OCC(=O)O

>  <Isomeric SMILES>
C[C@H]1CN(CCN1C(=O)CC2=CC(=CC=C2)Cl)CC3=C(C=CC(=C3)Cl)OCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H24Cl2N2O4/c1-15-12-25(13-17-11-19(24)5-6-20(17)30-14-22(28)29)7-8-26(15)21(27)10-16-3-2-4-18(23)9-16/h2-6,9,11,15H,7-8,10,12-14H2,1H3,(H,28,29)/t15-/m0/s1

>  <InChI Key>
AKGCSSSQGMHLQE-HNNXBMFYSA-N

