
 CHEMBL555653

 64 66  0  0  0  0  0  0  0  0999 V2000
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    2.5310   -0.2859   -3.9909 Cl  0  0  0  0  0
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    3.4527   -1.0863    1.6053 H   0  0  0  0  0
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    3.0892   -2.7092    3.8005 H   0  0  0  0  0
    5.6630   -0.8854    5.7498 H   0  0  0  0  0
    8.0931   -1.1278    5.3904 H   0  0  0  0  0
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  1 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL555653

>  <PubChem CID>
45261094

>  <Formula>
C27H30Cl2N2O3

>  <Molecular Weight>
501.448000

>  <IUPAC Name>
2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]-2-phenylacetic acid;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCN1CCOC(C2=CC=CC=C2)C(=O)O)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl

>  <Isomeric SMILES>
C1CN(CCN1CCOC(C2=CC=CC=C2)C(=O)O)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C27H29ClN2O3.ClH/c28-24-13-11-22(12-14-24)25(21-7-3-1-4-8-21)30-17-15-29(16-18-30)19-20-33-26(27(31)32)23-9-5-2-6-10-23;/h1-14,25-26H,15-20H2,(H,31,32);1H

>  <InChI Key>
FPJKFNVBKFSKCC-UHFFFAOYSA-N

