
 CHEMBL521665

 50 52  0  0  0  0  0  0  0  0999 V2000
    2.6612   -0.1163   -3.3740 C   0  0  0  0  0
    3.5646   -0.6607   -2.4229 O   0  0  0  0  0
    3.3961   -0.2931   -1.1105 C   0  0  0  0  0
    2.3549    0.5139   -0.6383 C   0  0  0  0  0
    2.2652    0.8321    0.7198 C   0  0  0  0  0
    3.2189    0.3571    1.6127 C   0  0  0  0  0
    4.2604   -0.4506    1.1547 C   0  0  0  0  0
    4.3431   -0.7967   -0.2008 C   0  0  0  0  0
    5.3359   -1.5929   -0.7178 O   0  0  0  0  0
    5.8955   -2.5476    0.1874 C   0  0  0  0  0
    6.6275   -3.6299   -0.6148 C   0  0  0  0  0
    5.6854   -4.4595   -1.3848 N   0  0  0  0  0
    6.4010   -5.5360   -2.0716 C   0  0  0  0  0
    5.5091   -6.5150   -2.8603 C   0  0  0  0  0
    4.3809   -7.0977   -1.9922 C   0  0  0  0  0
    3.6629   -8.1379   -2.6769 O   0  0  0  0  0
    4.5400   -9.1885   -3.1208 C   0  0  0  0  0
    5.6616   -8.5999   -3.9966 C   0  0  0  0  0
    6.3881   -7.5566   -3.3379 O   0  0  0  0  0
    4.9472  -10.0753   -1.9516 C   0  0  0  0  0
    6.2018   -9.9963   -1.3275 C   0  0  0  0  0
    6.5085  -10.8040   -0.2288 C   0  0  0  0  0
    5.5693  -11.7091    0.2579 C   0  0  0  0  0
    4.3196  -11.8036   -0.3481 C   0  0  0  0  0
    4.0087  -10.9882   -1.4388 C   0  0  0  0  0
    2.7064    0.9779   -3.3849 H   0  0  0  0  0
    1.6408   -0.4695   -3.1933 H   0  0  0  0  0
    2.9645   -0.4702   -4.3640 H   0  0  0  0  0
    1.5922    0.9085   -1.3006 H   0  0  0  0  0
    1.4505    1.4558    1.0774 H   0  0  0  0  0
    3.1558    0.6139    2.6673 H   0  0  0  0  0
    4.9997   -0.7911    1.8724 H   0  0  0  0  0
    5.1198   -3.0162    0.8068 H   0  0  0  0  0
    6.6233   -2.0424    0.8332 H   0  0  0  0  0
    7.1830   -4.2605    0.0890 H   0  0  0  0  0
    7.3410   -3.1563   -1.2999 H   0  0  0  0  0
    5.2087   -3.8526   -2.0581 H   0  0  0  0  0
    6.9699   -6.1205   -1.3357 H   0  0  0  0  0
    7.1451   -5.1162   -2.7605 H   0  0  0  0  0
    5.0801   -6.0131   -3.7373 H   0  0  0  0  0
    4.7652   -7.4940   -1.0471 H   0  0  0  0  0
    3.6514   -6.3196   -1.7456 H   0  0  0  0  0
    3.9417   -9.8222   -3.7891 H   0  0  0  0  0
    6.3765   -9.3744   -4.2939 H   0  0  0  0  0
    5.2335   -8.1725   -4.9117 H   0  0  0  0  0
    6.9549   -9.2905   -1.6692 H   0  0  0  0  0
    7.4795  -10.7172    0.2515 H   0  0  0  0  0
    5.8082  -12.3340    1.1146 H   0  0  0  0  0
    3.5814  -12.5037    0.0335 H   0  0  0  0  0
    3.0194  -11.0594   -1.8864 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  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 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
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 13 39  1  0  0  0
 14 19  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
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 15 42  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
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 18 45  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 24  1  0  0  0
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 25 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL521665

>  <PubChem CID>
25130876

>  <Formula>
C20H25NO4

>  <Molecular Weight>
343.423000

>  <IUPAC Name>
2-(2-methoxyphenoxy)-N-[[(2R,5R)-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-XLIONFOSSA-N

