
 CID 10621591

 54 55  0  0  0  0  0  0  0  0999 V2000
    9.1975    1.1341   -0.0620 C   0  0  0  0  0
    8.2298    0.0926    0.0504 O   0  0  0  0  0
    7.3224    0.0643   -0.9815 C   0  0  0  0  0
    5.9691   -0.1475   -0.6508 C   0  0  0  0  0
    5.0075   -0.2422   -1.6778 C   0  0  0  0  0
    5.4199   -0.1289   -3.0117 C   0  0  0  0  0
    6.7654    0.0629   -3.3307 C   0  0  0  0  0
    7.7183    0.1486   -2.3168 C   0  0  0  0  0
    3.6921   -0.3557   -1.3283 O   0  0  0  0  0
    2.8367   -1.0123   -2.2581 C   0  0  0  0  0
    5.6847   -0.1279    0.6942 O   0  0  0  0  0
    4.8336   -1.1525    1.2116 C   0  0  0  0  0
    5.5865   -2.4728    1.3846 C   0  0  0  0  0
    4.6484   -3.6284    1.4457 N   0  0  0  0  0
    3.8109   -3.3627    2.0496 H   0  0  0  0  0
    4.1950   -3.8008    0.5397 H   0  0  0  0  0
    5.2011   -4.8956    2.0050 C   0  0  0  0  0
    4.2310   -6.0592    1.7754 C   0  0  0  0  0
    4.8063   -7.3365    2.3758 C   0  0  0  0  0
    3.9000   -8.4267    2.2211 O   0  0  0  0  0
    3.3306   -8.4672    0.9704 C   0  0  0  0  0
    3.4165   -7.3984    0.0686 C   0  0  0  0  0
    4.0660   -6.2211    0.3530 O   0  0  0  0  0
    2.8377   -7.4986   -1.1950 C   0  0  0  0  0
    2.1362   -8.6518   -1.5459 C   0  0  0  0  0
    2.0303   -9.7147   -0.6432 C   0  0  0  0  0
    2.6392   -9.6358    0.6134 C   0  0  0  0  0
    2.5896  -10.6317    1.5550 O   0  0  0  0  0
    2.4218  -11.9544    1.0615 C   0  0  0  0  0
    2.1802   -3.0368    2.9842 Cl  0  0  0  0  0
    9.6687    1.2584    0.9181 H   0  0  0  0  0
    8.7362    2.0891   -0.3376 H   0  0  0  0  0
    9.9826    0.8610   -0.7735 H   0  0  0  0  0
    4.7027   -0.1498   -3.8253 H   0  0  0  0  0
    7.0673    0.1566   -4.3709 H   0  0  0  0  0
    8.7614    0.2798   -2.5910 H   0  0  0  0  0
    1.9326   -1.3179   -1.7211 H   0  0  0  0  0
    3.2993   -1.9171   -2.6686 H   0  0  0  0  0
    2.5382   -0.3259   -3.0566 H   0  0  0  0  0
    3.9157   -1.2827    0.6390 H   0  0  0  0  0
    4.5151   -0.8035    2.2012 H   0  0  0  0  0
    6.1631   -2.4568    2.3154 H   0  0  0  0  0
    6.2760   -2.6720    0.5588 H   0  0  0  0  0
    5.3930   -4.7253    3.0694 H   0  0  0  0  0
    6.1469   -5.0738    1.4812 H   0  0  0  0  0
    3.2482   -5.8452    2.2098 H   0  0  0  0  0
    4.9850   -7.2104    3.4491 H   0  0  0  0  0
    5.7584   -7.6135    1.9046 H   0  0  0  0  0
    2.9072   -6.6730   -1.8968 H   0  0  0  0  0
    1.6581   -8.7207   -2.5202 H   0  0  0  0  0
    1.4521  -10.5847   -0.9374 H   0  0  0  0  0
    2.6686  -12.6456    1.8721 H   0  0  0  0  0
    3.1012  -12.1636    0.2286 H   0  0  0  0  0
    1.3813  -12.1328    0.7749 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
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 23  1  0  0  0
 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 27  1  0  0  0
 21 22  2  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 28 29  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 29 54  1  0  0  0
M  CHG  2  14   1  30  -1
M  END

>  <Chemical Name>
CID 10621591

>  <PubChem CID>
10621591

>  <Formula>
C20H26ClNO6

>  <Molecular Weight>
411.879000

>  <IUPAC Name>
2-(2,6-dimethoxyphenoxy)ethyl-[[(2S)-5-methoxy-2,3-dihydro-1,4-benzodioxin-2-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=C3OC.[Cl-]

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCC[NH2+]C[C@H]2COC3=C(O2)C=CC=C3OC.[Cl-]

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

>  <InChI Key>
DJRYYCRQDCUSHQ-UQKRIMTDSA-N

