
 CHEMBL121638

 57 61  0  0  0  0  0  0  0  0999 V2000
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    1.6394   -1.9316    4.4131 C   0  0  0  0  0
    0.7195   -2.6204    4.0177 O   0  0  0  0  0
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   -1.1658   -1.9928   -0.5166 H   0  0  0  0  0
    1.2613   -2.0465   -0.1316 H   0  0  0  0  0
    0.8357   -1.0301   -1.4894 H   0  0  0  0  0
    2.5076    0.1562   -0.2193 H   0  0  0  0  0
    0.6951   -0.0628    2.2493 H   0  0  0  0  0
    2.1143    0.9472    2.1147 H   0  0  0  0  0
    3.5773   -1.0436    1.8540 H   0  0  0  0  0
    2.1556   -2.1018    1.8475 H   0  0  0  0  0
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  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
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  2  3  1  0  0  0
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  2 33  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
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  6  7  1  0  0  0
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 28 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL121638

>  <PubChem CID>
10548552

>  <Formula>
C24H28N2O3

>  <Molecular Weight>
392.499000

>  <IUPAC Name>
2-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)piperidin-4-yl]ethyl]-3H-isoindol-1-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CCC1CCN2CC3=CC=CC=C3C2=O)CC4COC5=CC=CC=C5O4

>  <Isomeric SMILES>
C1CN(CCC1CCN2CC3=CC=CC=C3C2=O)CC4COC5=CC=CC=C5O4

>  <InChI Std. ID>
InChI=1S/C24H28N2O3/c27-24-21-6-2-1-5-19(21)15-26(24)14-11-18-9-12-25(13-10-18)16-20-17-28-22-7-3-4-8-23(22)29-20/h1-8,18,20H,9-17H2

>  <InChI Key>
AHGHHUGEWXNAIS-UHFFFAOYSA-N

