
 WB-4101

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.4503    1.5045    1.7977 C   0  0  0  0  0
    3.7048    1.0398    2.2861 O   0  0  0  0  0
    4.7763    1.8690    2.0758 C   0  0  0  0  0
    6.0483    1.3166    1.8232 C   0  0  0  0  0
    7.1525    2.1859    1.6495 C   0  0  0  0  0
    6.9803    3.5725    1.7184 C   0  0  0  0  0
    5.7252    4.1072    1.9903 C   0  0  0  0  0
    4.6342    3.2616    2.1774 C   0  0  0  0  0
    8.3645    1.5935    1.3743 O   0  0  0  0  0
    9.5255    2.3389    1.7179 C   0  0  0  0  0
    6.3723   -0.0166    1.7146 O   0  0  0  0  0
    5.3653   -1.0042    1.9062 C   0  0  0  0  0
    6.0047   -2.3915    1.7408 C   0  0  0  0  0
    4.9991   -3.4552    1.8756 N   0  0  0  0  0
    5.6092   -4.7839    1.7593 C   0  0  0  0  0
    4.5920   -5.9202    1.9750 C   0  0  0  0  0
    4.0016   -5.8967    3.3848 C   0  0  0  0  0
    3.0091   -6.9220    3.5361 O   0  0  0  0  0
    3.4519   -8.1213    3.0433 C   0  0  0  0  0
    2.7411   -9.2567    3.4291 C   0  0  0  0  0
    3.1493  -10.5162    2.9874 C   0  0  0  0  0
    4.2645  -10.6372    2.1570 C   0  0  0  0  0
    4.9666   -9.4982    1.7582 C   0  0  0  0  0
    4.5522   -8.2393    2.1899 C   0  0  0  0  0
    5.2794   -7.1654    1.7463 O   0  0  0  0  0
    1.7809    0.6415    1.7298 H   0  0  0  0  0
    2.5386    1.9386    0.7958 H   0  0  0  0  0
    2.0024    2.2164    2.4976 H   0  0  0  0  0
    7.8053    4.2578    1.5573 H   0  0  0  0  0
    5.5961    5.1844    2.0603 H   0  0  0  0  0
    3.6770    3.7127    2.4198 H   0  0  0  0  0
   10.3858    1.6660    1.6527 H   0  0  0  0  0
    9.4728    2.7144    2.7459 H   0  0  0  0  0
    9.6905    3.1554    1.0080 H   0  0  0  0  0
    4.5820   -0.8897    1.1478 H   0  0  0  0  0
    4.9493   -0.9299    2.9178 H   0  0  0  0  0
    6.7917   -2.5081    2.4962 H   0  0  0  0  0
    6.4955   -2.4482    0.7612 H   0  0  0  0  0
    4.2968   -3.3386    1.1434 H   0  0  0  0  0
    6.4220   -4.8954    2.4888 H   0  0  0  0  0
    6.0669   -4.9017    0.7686 H   0  0  0  0  0
    3.7926   -5.8438    1.2245 H   0  0  0  0  0
    3.5050   -4.9435    3.5915 H   0  0  0  0  0
    4.7736   -6.0489    4.1502 H   0  0  0  0  0
    1.8793   -9.1605    4.0834 H   0  0  0  0  0
    2.6011  -11.4026    3.2959 H   0  0  0  0  0
    4.5855  -11.6187    1.8174 H   0  0  0  0  0
    5.8300   -9.5912    1.1056 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 11  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 10  1  0  0  0
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 10 33  1  0  0  0
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 12 13  1  0  0  0
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 12 36  1  0  0  0
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 13 37  1  0  0  0
 13 38  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 25  1  0  0  0
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 17 18  1  0  0  0
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 19 20  2  0  0  0
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 21 22  2  0  0  0
 21 46  1  0  0  0
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 24 25  1  0  0  0
M  END

>  <Chemical Name>
WB-4101

>  <PubChem CID>
5685

>  <Formula>
C19H23NO5

>  <Molecular Weight>
345.395000

>  <IUPAC Name>
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,6-dimethoxyphenoxy)ethanamine

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2

>  <Isomeric SMILES>
COC1=C(C(=CC=C1)OC)OCCNCC2COC3=CC=CC=C3O2

>  <InChI Std. ID>
InChI=1S/C19H23NO5/c1-21-17-8-5-9-18(22-2)19(17)23-11-10-20-12-14-13-24-15-6-3-4-7-16(15)25-14/h3-9,14,20H,10-13H2,1-2H3

>  <InChI Key>
GYSZUJHYXCZAKI-UHFFFAOYSA-N

