
 CHEMBL2153551

 49 51  0  0  0  0  0  0  0  0999 V2000
    8.0040    0.3471    2.6769 C   0  0  0  0  0
    8.8542    0.7945    1.6314 O   0  0  0  0  0
    8.6384    0.3235    0.3612 C   0  0  0  0  0
    7.9322   -0.8296   -0.0441 C   0  0  0  0  0
    7.8177   -1.1108   -1.4302 C   0  0  0  0  0
    8.4766   -0.2967   -2.3638 C   0  0  0  0  0
    9.2034    0.8144   -1.9499 C   0  0  0  0  0
    9.2722    1.1256   -0.5983 C   0  0  0  0  0
    7.0179   -2.1618   -1.8048 O   0  0  0  0  0
    6.9500   -2.5077   -3.1827 C   0  0  0  0  0
    7.3712   -1.6027    0.9500 O   0  0  0  0  0
    7.2854   -3.0128    0.7208 C   0  0  0  0  0
    7.3101   -3.7594    2.0689 C   0  0  0  0  0
    7.2366   -5.2139    1.8635 N   0  0  0  0  0
    7.2747   -5.9581    3.1293 C   0  0  0  0  0
    7.2637   -7.4892    2.9189 C   0  0  0  0  0
    6.0053   -7.9642    2.1915 C   0  0  0  0  0
    6.0938   -9.3690    1.9079 O   0  0  0  0  0
    6.4973  -10.0758    3.0105 C   0  0  0  0  0
    7.0857   -9.4759    4.1281 C   0  0  0  0  0
    7.3501   -8.1278    4.2121 O   0  0  0  0  0
    7.4151  -10.2693    5.2272 C   0  0  0  0  0
    7.2020  -11.6430    5.2110 C   0  0  0  0  0
    6.6462  -12.2407    4.0791 C   0  0  0  0  0
    6.2955  -11.4557    2.9791 C   0  0  0  0  0
    7.9602   -9.7107    6.3499 O   0  0  0  0  0
    6.9465    0.4347    2.4099 H   0  0  0  0  0
    8.1780    0.9959    3.5400 H   0  0  0  0  0
    8.2693   -0.6691    2.9837 H   0  0  0  0  0
    8.4337   -0.4923   -3.4305 H   0  0  0  0  0
    9.7032    1.4467   -2.6807 H   0  0  0  0  0
    9.8247    2.0067   -0.2805 H   0  0  0  0  0
    6.5855   -1.6736   -3.7907 H   0  0  0  0  0
    6.2295   -3.3232   -3.2850 H   0  0  0  0  0
    7.9192   -2.8688   -3.5397 H   0  0  0  0  0
    8.1284   -3.3668    0.1134 H   0  0  0  0  0
    6.3350   -3.2340    0.2204 H   0  0  0  0  0
    6.4717   -3.4128    2.6845 H   0  0  0  0  0
    8.2299   -3.4925    2.6045 H   0  0  0  0  0
    8.0181   -5.5030    1.2734 H   0  0  0  0  0
    6.4211   -5.6775    3.7604 H   0  0  0  0  0
    8.1773   -5.6940    3.6940 H   0  0  0  0  0
    8.1618   -7.7782    2.3528 H   0  0  0  0  0
    5.8832   -7.4572    1.2299 H   0  0  0  0  0
    5.1021   -7.7875    2.7874 H   0  0  0  0  0
    7.4685  -12.2464    6.0769 H   0  0  0  0  0
    6.4795  -13.3133    4.0587 H   0  0  0  0  0
    5.8498  -11.9184    2.1016 H   0  0  0  0  0
    7.9999   -8.7533    6.1707 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 31  1  0  0  0
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  9 10  1  0  0  0
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 10 35  1  0  0  0
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 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
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 18 19  1  0  0  0
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 26 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2153551

>  <PubChem CID>
71454865

>  <Formula>
C19H23NO6

>  <Molecular Weight>
361.394000

>  <IUPAC Name>
(3S)-3-[[2-(2,6-dimethoxyphenoxy)ethylamino]methyl]-2,3-dihydro-1,4-benzodioxin-5-ol

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2COC3=C(O2)C(=CC=C3)O

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCNC[C@H]2COC3=C(O2)C(=CC=C3)O

>  <InChI Std. ID>
InChI=1S/C19H23NO6/c1-22-15-6-4-7-16(23-2)19(15)24-10-9-20-11-13-12-25-17-8-3-5-14(21)18(17)26-13/h3-8,13,20-21H,9-12H2,1-2H3/t13-/m0/s1

>  <InChI Key>
CQDKZYPQPMHYAR-ZDUSSCGKSA-N

