
 CID 10549595

 54 55  0  0  0  0  0  0  0  0999 V2000
    9.0859    1.5603    0.1663 C   0  0  0  0  0
    8.1195    0.5156    0.2272 O   0  0  0  0  0
    7.2259    0.4884   -0.8188 C   0  0  0  0  0
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    5.3517    0.2757   -2.8713 C   0  0  0  0  0
    6.6532    0.6903   -3.1538 C   0  0  0  0  0
    7.5930    0.7859   -2.1328 C   0  0  0  0  0
    3.7011   -0.4457   -1.2387 O   0  0  0  0  0
    2.7556   -0.6571   -2.2767 C   0  0  0  0  0
    5.6740   -0.1513    0.8139 O   0  0  0  0  0
    4.7840   -1.1908    1.2254 C   0  0  0  0  0
    5.3745   -2.5730    0.9479 C   0  0  0  0  0
    4.3961   -3.6744    1.1664 N   0  0  0  0  0
    3.5496   -3.3190    1.7044 H   0  0  0  0  0
    3.9564   -3.9603    0.2797 H   0  0  0  0  0
    4.9010   -4.8727    1.9006 C   0  0  0  0  0
    3.9502   -6.0594    1.7214 C   0  0  0  0  0
    4.4312   -7.2497    2.5426 C   0  0  0  0  0
    3.5306   -8.3544    2.4187 O   0  0  0  0  0
    3.1110   -8.5367    1.1264 C   0  0  0  0  0
    3.3210   -7.6035    0.1023 C   0  0  0  0  0
    3.9579   -6.4026    0.3246 O   0  0  0  0  0
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    1.8624   -2.9862    2.5923 Cl  0  0  0  0  0
    9.5264    1.6638    1.1622 H   0  0  0  0  0
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    4.6483    0.2331   -3.6999 H   0  0  0  0  0
    6.9326    0.9379   -4.1741 H   0  0  0  0  0
    8.6048    1.0829   -2.3844 H   0  0  0  0  0
    1.8307   -1.0202   -1.8162 H   0  0  0  0  0
    3.1034   -1.4279   -2.9736 H   0  0  0  0  0
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    3.7759   -1.0569    0.8382 H   0  0  0  0  0
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    6.2333   -2.7385    1.6108 H   0  0  0  0  0
    5.7372   -2.6789   -0.0809 H   0  0  0  0  0
    5.0131   -4.5840    2.9501 H   0  0  0  0  0
    5.8834   -5.1056    1.4728 H   0  0  0  0  0
    2.9255   -5.7954    2.0015 H   0  0  0  0  0
    4.4832   -6.9884    3.6056 H   0  0  0  0  0
    5.4280   -7.5855    2.2270 H   0  0  0  0  0
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    1.4691  -10.9313   -0.6337 H   0  0  0  0  0
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    2.4884   -6.0128   -3.8608 H   0  0  0  0  0
    1.2429   -6.9522   -3.0293 H   0  0  0  0  0
    2.5578   -7.7752   -3.9545 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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 14 15  1  0  0  0
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 29 54  1  0  0  0
M  CHG  2  14   1  30  -1
M  END

>  <Chemical Name>
CID 10549595

>  <PubChem CID>
10549595

>  <Formula>
C20H26ClNO6

>  <Molecular Weight>
411.879000

>  <IUPAC Name>
2-(2,6-dimethoxyphenoxy)ethyl-[[(3S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]azanium;chloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCC[NH2+]CC2COC3=C(O2)C(=CC=C3)OC.[Cl-]

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCC[NH2+]C[C@H]2COC3=C(O2)C(=CC=C3)OC.[Cl-]

>  <InChI Std. ID>
InChI=1S/C20H25NO6.ClH/c1-22-15-6-4-7-16(23-2)19(15)25-11-10-21-12-14-13-26-18-9-5-8-17(24-3)20(18)27-14;/h4-9,14,21H,10-13H2,1-3H3;1H/t14-;/m0./s1

>  <InChI Key>
SVIGTXXLLPDUPU-UQKRIMTDSA-N

