
 CHEMBL494908

 50 52  0  0  0  0  0  0  0  0999 V2000
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    5.1516   -2.8646   -0.2249 C   0  0  0  0  0
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    5.1500   -6.2843   -1.9139 C   0  0  0  0  0
    3.9388   -6.9650   -1.2601 C   0  0  0  0  0
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    2.0400   -2.6073   -4.3364 H   0  0  0  0  0
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    3.5035   -2.1221   -3.4867 H   0  0  0  0  0
    0.2725    1.0566   -3.1689 H   0  0  0  0  0
   -0.0611    2.4951   -1.1847 H   0  0  0  0  0
    1.4035    2.2153    0.7997 H   0  0  0  0  0
    3.1744    0.5423    0.8002 H   0  0  0  0  0
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    5.5035   -3.2113    0.7537 H   0  0  0  0  0
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    3.0462  -11.4938    1.6236 H   0  0  0  0  0
    2.7968  -10.3399   -0.5435 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL494908

>  <PubChem CID>
25130875

>  <Formula>
C20H25NO4

>  <Molecular Weight>
343.423000

>  <IUPAC Name>
2-(2-methoxyphenoxy)-N-[[(2R,5S)-5-phenyl-1,4-dioxan-2-yl]methyl]ethanamine

>  <XlogP>
2.500

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC=C1OCCNCC2COC(CO2)C3=CC=CC=C3

>  <Isomeric SMILES>
COC1=CC=CC=C1OCCNC[C@@H]2CO[C@H](CO2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H25NO4/c1-22-18-9-5-6-10-19(18)23-12-11-21-13-17-14-25-20(15-24-17)16-7-3-2-4-8-16/h2-10,17,20-21H,11-15H2,1H3/t17-,20-/m1/s1

>  <InChI Key>
FBLWRLZXMWQVMJ-YLJYHZDGSA-N

