
 MLS000711510

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    3.1467    3.8426    0.6745 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000711510

>  <PubChem CID>
16195187

>  <Formula>
C20H24N2O8

>  <Molecular Weight>
420.418000

>  <IUPAC Name>
[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=C(C=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=CO3)OC.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
COC1=C(C=C(C=C1)CN2CCN(CC2)C(=O)C3=CC=CO3)OC.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C18H22N2O4.C2H2O4/c1-22-15-6-5-14(12-17(15)23-2)13-19-7-9-20(10-8-19)18(21)16-4-3-11-24-16;3-1(4)2(5)6/h3-6,11-12H,7-10,13H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
FOXJUQSSEUCSAG-UHFFFAOYSA-N

