
 CHEMBL423353

 56 57  0  0  0  0  0  0  0  0999 V2000
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  3  4  1  0  0  0
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  4  5  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL423353

>  <PubChem CID>
44357835

>  <Formula>
C21H28FNO5

>  <Molecular Weight>
393.455000

>  <IUPAC Name>
(E)-but-2-enedioic acid;1-(2-cyclopropylethyl)-4-[(4-fluorophenoxy)methyl]piperidine

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC1CCN2CCC(CC2)COC3=CC=C(C=C3)F.C(=CC(=O)O)C(=O)O

>  <Isomeric SMILES>
C1CC1CCN2CCC(CC2)COC3=CC=C(C=C3)F.C(=C/C(=O)O)\C(=O)O

>  <InChI Std. ID>
InChI=1S/C17H24FNO.C4H4O4/c18-16-3-5-17(6-4-16)20-13-15-8-11-19(12-9-15)10-7-14-1-2-14;5-3(6)1-2-4(7)8/h3-6,14-15H,1-2,7-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1+

>  <InChI Key>
DVVHNXOMJHKVGO-WLHGVMLRSA-N

