
 CHEMBL334466

 60 61  0  0  0  0  0  0  0  0999 V2000
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  1  6  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL334466

>  <PubChem CID>
10048934

>  <Formula>
C25H28FNO5

>  <Molecular Weight>
441.499000

>  <IUPAC Name>
1-(1-benzylpiperidin-4-yl)-3-(4-fluorophenyl)propan-2-one;(Z)-but-2-enedioic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCC1CC(=O)CC2=CC=C(C=C2)F)CC3=CC=CC=C3.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1CN(CCC1CC(=O)CC2=CC=C(C=C2)F)CC3=CC=CC=C3.C(=C\C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C21H24FNO.C4H4O4/c22-20-8-6-17(7-9-20)14-21(24)15-18-10-12-23(13-11-18)16-19-4-2-1-3-5-19;5-3(6)1-2-4(7)8/h1-9,18H,10-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1-

>  <InChI Key>
AKDUBQMSZOFGBK-BTJKTKAUSA-N

