
 MLS001217465

 56 58  0  0  0  0  0  0  0  0999 V2000
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    5.3544    6.6936   -0.0450 C   0  0  0  0  0
    5.7329    5.4595    0.4774 C   0  0  0  0  0
    4.7716    4.5042    0.8477 C   0  0  0  0  0
    5.1857    3.2743    1.3702 C   0  0  0  0  0
    4.2576    2.3057    1.7436 C   0  0  0  0  0
    0.9430    4.1052    1.1446 C   0  0  0  0  0
    0.2912    4.3160   -0.1647 N   0  0  0  0  0
   -1.0980    4.7832    0.0741 C   0  0  0  0  0
   -1.9037    4.9455   -1.2220 C   0  0  0  0  0
   -1.9080    3.6975   -1.9835 N   0  0  0  0  0
   -0.5658    3.1881   -2.2629 C   0  0  0  0  0
    0.2696    3.0697   -0.9673 C   0  0  0  0  0
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   -2.8034    2.4910   -3.7036 O   0  0  0  0  0
   -4.3371    3.5971   -2.3311 C   0  0  0  0  0
   -5.5047    3.6516   -3.0735 C   0  0  0  0  0
   -6.5467    4.0043   -2.1835 C   0  0  0  0  0
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    2.6411    0.0304   -3.0313 C   0  0  0  0  0
    2.0466   -0.5865   -3.8926 O   0  0  0  0  0
    3.0832    1.3006   -3.1480 O   0  0  0  0  0
    3.7626    0.3170   -0.9483 O   0  0  0  0  0
    2.5594    1.3614    3.8966 H   0  0  0  0  0
    2.9671    0.0108    2.7695 H   0  0  0  0  0
    1.3041    0.2608    3.3065 H   0  0  0  0  0
    1.9984    6.3172    0.0207 H   0  0  0  0  0
    3.7016    7.9432   -0.6175 H   0  0  0  0  0
    6.1095    7.4215   -0.3288 H   0  0  0  0  0
    6.7941    5.2495    0.5956 H   0  0  0  0  0
    6.2453    3.0565    1.4879 H   0  0  0  0  0
    4.6309    1.3616    2.1245 H   0  0  0  0  0
    0.8389    5.0176    1.7496 H   0  0  0  0  0
    0.3954    3.3420    1.7117 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001217465

>  <PubChem CID>
17366521

>  <Formula>
C23H24N2O7

>  <Molecular Weight>
440.452000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=C(C2=CC=CC=C2C=C1)CN3CCN(CC3)C(=O)C4=CC=CO4.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
COC1=C(C2=CC=CC=C2C=C1)CN3CCN(CC3)C(=O)C4=CC=CO4.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C21H22N2O3.C2H2O4/c1-25-19-9-8-16-5-2-3-6-17(16)18(19)15-22-10-12-23(13-11-22)21(24)20-7-4-14-26-20;3-1(4)2(5)6/h2-9,14H,10-13,15H2,1H3;(H,3,4)(H,5,6)

>  <InChI Key>
AEFDZYJQWXMDFJ-UHFFFAOYSA-N

