
 LASSBio-683

 51 53  0  0  0  0  0  0  0  0999 V2000
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    5.1167    4.4495   -0.9275 N   0  0  0  0  0
    5.7911    4.6910   -2.1976 C   0  0  0  0  0
    5.4207    6.0935   -2.6872 C   0  0  0  0  0
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    7.1983    7.3759   -1.4585 C   0  0  0  0  0
    7.9602    7.7798   -2.7343 C   0  0  0  0  0
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    6.1011   13.3459   -4.0055 C   0  0  0  0  0
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    4.7824    5.2506    1.0430 H   0  0  0  0  0
    7.7068    6.4892   -1.0298 H   0  0  0  0  0
    7.3105    8.1990   -0.7195 H   0  0  0  0  0
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    5.9707    9.9983   -6.3822 H   0  0  0  0  0
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    6.7885   14.1583   -4.3230 H   0  0  0  0  0
    5.1289   13.7672   -3.6708 H   0  0  0  0  0
   -1.0102    2.1507    1.6209 H   0  0  0  0  0
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M  END

>  <Chemical Name>
LASSBio-683

>  <PubChem CID>
53329791

>  <Formula>
C20H25ClN2O3

>  <Molecular Weight>
376.881000

>  <IUPAC Name>
1-[2-(1,3-benzodioxol-5-yl)ethyl]-4-(4-methoxyphenyl)piperazine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CCC3=CC4=C(C=C3)OCO4.Cl

>  <Isomeric SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)CCC3=CC4=C(C=C3)OCO4.Cl

>  <InChI Std. ID>
InChI=1S/C20H24N2O3.ClH/c1-23-18-5-3-17(4-6-18)22-12-10-21(11-13-22)9-8-16-2-7-19-20(14-16)25-15-24-19;/h2-7,14H,8-13,15H2,1H3;1H

>  <InChI Key>
AEMNDALGDMEMEW-UHFFFAOYSA-N

