
 MLS-0106925.0002

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  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
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  4  5  1  0  0  0
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M  CHG  2   1   1  28  -1
M  END

>  <Chemical Name>
MLS-0106925.0002

>  <PubChem CID>
70789999

>  <Formula>
C21H26Cl2FNO2

>  <Molecular Weight>
414.342000

>  <IUPAC Name>
N-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclopentanamine;hydron;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
[H+].CCOC1=C(C(=CC(=C1)CNC2CCCC2)Cl)OCC3=CC=C(C=C3)F.[Cl-]

>  <Isomeric SMILES>
[H+].CCOC1=C(C(=CC(=C1)CNC2CCCC2)Cl)OCC3=CC=C(C=C3)F.[Cl-]

>  <InChI Std. ID>
InChI=1S/C21H25ClFNO2.ClH/c1-2-25-20-12-16(13-24-18-5-3-4-6-18)11-19(22)21(20)26-14-15-7-9-17(23)10-8-15;/h7-12,18,24H,2-6,13-14H2,1H3;1H

>  <InChI Key>
ACERPZJMLRCVRF-UHFFFAOYSA-N

