
 CHEMBL557336

 67 69  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL557336

>  <PubChem CID>
45261068

>  <Formula>
C28H32Cl2N2O3

>  <Molecular Weight>
515.475000

>  <IUPAC Name>
2-[3-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpropoxy]acetic acid;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCC(C2=CC=CC=C2)OCC(=O)O)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl

>  <Isomeric SMILES>
C1CN(CCN1CCC(C2=CC=CC=C2)OCC(=O)O)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C28H31ClN2O3.ClH/c29-25-13-11-24(12-14-25)28(23-9-5-2-6-10-23)31-19-17-30(18-20-31)16-15-26(34-21-27(32)33)22-7-3-1-4-8-22;/h1-14,26,28H,15-21H2,(H,32,33);1H

>  <InChI Key>
NNIOZMJNBOUVSZ-UHFFFAOYSA-N

