
 MLS000108391

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    6.0466    3.2834    0.3386 C   0  0  0  0  0
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    6.3609    0.8801    0.1757 C   0  0  0  0  0
    5.4253    0.7096    1.2071 C   0  0  0  0  0
    7.0536   -0.3257   -0.4200 C   0  0  0  0  0
    6.1138   -1.2771   -1.0303 N   0  0  0  0  0
    5.6252   -0.8255   -2.3506 C   0  0  0  0  0
    6.6712   -0.8750   -3.4825 C   0  0  0  0  0
    7.4051   -2.1428   -3.5530 N   0  0  0  0  0
    7.8282   -2.6881   -2.2563 C   0  0  0  0  0
    6.7214   -2.6112   -1.1909 C   0  0  0  0  0
    8.1371   -2.3630   -4.7369 C   0  0  0  0  0
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   10.3675   -5.1824   -5.5361 C   0  0  0  0  0
    9.4863   -5.6850   -4.6103 C   0  0  0  0  0
    8.6007   -4.7307   -4.2295 O   0  0  0  0  0
    4.5142    4.1476    2.0335 O   0  0  0  0  0
    4.2527    5.3040    1.2477 C   0  0  0  0  0
    5.3365    1.1143    5.8304 H   0  0  0  0  0
    4.4199    2.5417    5.2929 H   0  0  0  0  0
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    3.4289    0.4477    4.3879 H   0  0  0  0  0
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    7.3907    2.3388   -1.0467 H   0  0  0  0  0
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    5.9236   -3.3150   -1.4635 H   0  0  0  0  0
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   10.4429   -3.1132   -6.4074 H   0  0  0  0  0
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    3.5891    5.9554    1.8248 H   0  0  0  0  0
    3.7407    5.0462    0.3139 H   0  0  0  0  0
    5.1716    5.8638    1.0506 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS000108391

>  <PubChem CID>
787169

>  <Formula>
C19H24N2O4

>  <Molecular Weight>
344.411000

>  <IUPAC Name>
[4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=C(C=CC(=C1)CN2CCN(CC2)C(=O)C3=CC=CO3)OC

>  <Isomeric SMILES>
CCOC1=C(C=CC(=C1)CN2CCN(CC2)C(=O)C3=CC=CO3)OC

>  <InChI Std. ID>
InChI=1S/C19H24N2O4/c1-3-24-18-13-15(6-7-16(18)23-2)14-20-8-10-21(11-9-20)19(22)17-5-4-12-25-17/h4-7,12-13H,3,8-11,14H2,1-2H3

>  <InChI Key>
JATMPZCAMODSSH-UHFFFAOYSA-N

