
 CID 44417700

 56 58  0  0  0  0  0  0  0  0999 V2000
    7.7212   -0.3187   -1.3668 C   0  0  0  0  0
    6.4454    0.0176   -1.9116 O   0  0  0  0  0
    5.8090    1.0027   -1.1994 C   0  0  0  0  0
    5.4102    2.1195   -1.9275 C   0  0  0  0  0
    4.7433    3.1613   -1.2914 C   0  0  0  0  0
    4.4719    3.0827    0.0774 C   0  0  0  0  0
    4.8339    1.9547    0.8416 C   0  0  0  0  0
    5.4824    0.8965    0.1643 C   0  0  0  0  0
    5.8368   -0.2595    0.8220 O   0  0  0  0  0
    4.6968   -1.1204    0.9815 C   0  0  0  0  0
    5.1886   -2.3776    1.6946 C   0  0  0  0  0
    4.0832   -3.2685    2.1147 N   0  0  0  0  0
    3.4002   -2.7135    2.7170 H   0  0  0  0  0
    3.4507   -3.5220    1.3422 H   0  0  0  0  0
    4.4859   -4.4962    2.8626 C   0  0  0  0  0
    3.2604   -5.3407    3.2113 C   0  0  0  0  0
    3.6673   -6.6647    3.8504 C   0  0  0  0  0
    2.5152   -7.4162    4.2491 O   0  0  0  0  0
    1.4999   -7.3415    3.3290 C   0  0  0  0  0
    0.4018   -8.1718    3.5395 C   0  0  0  0  0
   -0.6689   -8.1477    2.6437 C   0  0  0  0  0
   -0.6406   -7.2942    1.5392 C   0  0  0  0  0
    0.4560   -6.4575    1.3295 C   0  0  0  0  0
    1.5169   -6.4733    2.2310 C   0  0  0  0  0
    2.5536   -5.6080    1.9860 O   0  0  0  0  0
    4.5100    1.9227    2.2874 C   0  0  0  0  0
    3.2271    2.2760    2.7460 C   0  0  0  0  0
    2.8999    2.2221    4.1031 C   0  0  0  0  0
    3.8475    1.8051    5.0322 C   0  0  0  0  0
    5.1247    1.4528    4.6054 C   0  0  0  0  0
    5.4545    1.5205    3.2483 C   0  0  0  0  0
    1.8017   -1.8925    3.4157 Cl  0  0  0  0  0
    8.3751   -0.5993   -2.1982 H   0  0  0  0  0
    7.6288   -1.1893   -0.7111 H   0  0  0  0  0
    8.1945    0.5145   -0.8345 H   0  0  0  0  0
    5.6275    2.1839   -2.9912 H   0  0  0  0  0
    4.4369    4.0396   -1.8544 H   0  0  0  0  0
    3.9670    3.9226    0.5527 H   0  0  0  0  0
    4.2782   -1.3844    0.0026 H   0  0  0  0  0
    3.9271   -0.6263    1.5767 H   0  0  0  0  0
    5.7643   -2.1173    2.5905 H   0  0  0  0  0
    5.8444   -2.9546    1.0331 H   0  0  0  0  0
    5.0304   -4.1800    3.7583 H   0  0  0  0  0
    5.1593   -5.0461    2.1960 H   0  0  0  0  0
    2.6005   -4.7879    3.8904 H   0  0  0  0  0
    4.2719   -6.4919    4.7468 H   0  0  0  0  0
    4.2526   -7.2841    3.1591 H   0  0  0  0  0
    0.3762   -8.8324    4.4017 H   0  0  0  0  0
   -1.5303   -8.7892    2.8119 H   0  0  0  0  0
   -1.4810   -7.2686    0.8501 H   0  0  0  0  0
    0.4650   -5.7747    0.4848 H   0  0  0  0  0
    2.4485    2.5660    2.0420 H   0  0  0  0  0
    1.8934    2.4741    4.4283 H   0  0  0  0  0
    3.5799    1.7373    6.0833 H   0  0  0  0  0
    5.8608    1.1161    5.3300 H   0  0  0  0  0
    6.4605    1.2457    2.9419 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  5  6  2  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 15  1  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 51  1  0  0  0
 24 25  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 29 30  1  0  0  0
 29 54  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
M  CHG  2  12   1  32  -1
M  END

>  <Chemical Name>
CID 44417700

>  <PubChem CID>
44417700

>  <Formula>
C24H26ClNO4

>  <Molecular Weight>
427.925000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC(=C1OCC[NH2+]CC2COC3=CC=CC=C3O2)C4=CC=CC=C4.[Cl-]

>  <Isomeric SMILES>
COC1=CC=CC(=C1OCC[NH2+]C[C@@H]2COC3=CC=CC=C3O2)C4=CC=CC=C4.[Cl-]

>  <InChI Std. ID>
InChI=1S/C24H25NO4.ClH/c1-26-23-13-7-10-20(18-8-3-2-4-9-18)24(23)27-15-14-25-16-19-17-28-21-11-5-6-12-22(21)29-19;/h2-13,19,25H,14-17H2,1H3;1H/t19-;/m1./s1

>  <InChI Key>
AFUDWLGGLABPSJ-FSRHSHDFSA-N

