
 CHEMBL2234452

 51 53  0  0  0  0  0  0  0  0999 V2000
    2.9552    2.8893    2.1276 C   0  0  0  0  0
    3.4457    1.6250    1.7000 O   0  0  0  0  0
    3.3370    1.3053    0.3715 C   0  0  0  0  0
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    2.8691    1.9060   -1.9413 C   0  0  0  0  0
    3.0296    2.2660   -0.6046 C   0  0  0  0  0
    3.5174   -1.7279   -1.6860 O   0  0  0  0  0
    3.1223   -2.1585   -2.9810 C   0  0  0  0  0
    3.9053   -1.0939    0.7783 O   0  0  0  0  0
    4.3695   -0.8588    2.1058 C   0  0  0  0  0
    5.2681   -2.0267    2.5456 C   0  0  0  0  0
    4.5894   -3.3313    2.5530 N   0  0  0  0  0
    5.5381   -4.4109    2.8446 C   0  0  0  0  0
    4.8733   -5.8080    2.9262 C   0  0  0  0  0
    4.5496   -6.3641    1.6416 O   0  0  0  0  0
    5.6961   -6.3888    0.7689 C   0  0  0  0  0
    6.2787   -4.9691    0.6517 C   0  0  0  0  0
    6.6397   -4.4249    1.9288 O   0  0  0  0  0
    6.6561   -7.5136    1.1402 C   0  0  0  0  0
    6.1572   -8.8264    1.2476 C   0  0  0  0  0
    7.0032   -9.8978    1.5379 C   0  0  0  0  0
    8.3653   -9.6821    1.7227 C   0  0  0  0  0
    8.8791   -8.3904    1.6272 C   0  0  0  0  0
    8.0317   -7.3165    1.3420 C   0  0  0  0  0
    2.9815    2.9043    3.2213 H   0  0  0  0  0
    1.9156    3.0401    1.8180 H   0  0  0  0  0
    3.5984    3.7004    1.7704 H   0  0  0  0  0
    2.8702    0.3364   -3.3750 H   0  0  0  0  0
    2.6270    2.6645   -2.6820 H   0  0  0  0  0
    2.9106    3.3155   -0.3549 H   0  0  0  0  0
    3.2140   -3.2483   -3.0138 H   0  0  0  0  0
    3.7858   -1.7463   -3.7480 H   0  0  0  0  0
    2.0757   -1.9080   -3.1859 H   0  0  0  0  0
    3.5119   -0.7580    2.7803 H   0  0  0  0  0
    5.0045    0.0318    2.1551 H   0  0  0  0  0
    5.6476   -1.8109    3.5513 H   0  0  0  0  0
    6.1203   -2.0517    1.8568 H   0  0  0  0  0
    4.1625   -3.4836    1.6392 H   0  0  0  0  0
    5.9588   -4.2106    3.8375 H   0  0  0  0  0
    3.9511   -5.7638    3.5161 H   0  0  0  0  0
    5.5453   -6.5047    3.4415 H   0  0  0  0  0
    5.3128   -6.6502   -0.2259 H   0  0  0  0  0
    7.1667   -4.9507    0.0118 H   0  0  0  0  0
    5.5443   -4.3017    0.1862 H   0  0  0  0  0
    5.0944   -9.0121    1.1042 H   0  0  0  0  0
    6.5972  -10.9039    1.6163 H   0  0  0  0  0
    9.0274  -10.5157    1.9422 H   0  0  0  0  0
    9.9428   -8.2173    1.7731 H   0  0  0  0  0
    8.4737   -6.3248    1.2836 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  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
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  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  1  0  0  0
 10 33  1  0  0  0
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 10 35  1  0  0  0
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 15 16  1  0  0  0
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 21 26  1  0  0  0
 22 23  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL2234452

>  <PubChem CID>
76322413

>  <Formula>
C20H25NO5

>  <Molecular Weight>
359.422000

>  <IUPAC Name>
(2R,5R)-N-[2-(2,6-dimethoxyphenoxy)ethyl]-5-phenyl-1,4-dioxan-2-amine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNC2COC(CO2)C3=CC=CC=C3

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCN[C@H]2CO[C@@H](CO2)C3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C20H25NO5/c1-22-16-9-6-10-17(23-2)20(16)24-12-11-21-19-14-25-18(13-26-19)15-7-4-3-5-8-15/h3-10,18-19,21H,11-14H2,1-2H3/t18-,19+/m0/s1

>  <InChI Key>
AZMXYPJIGNJSOZ-RBUKOAKNSA-N

