
 CHEMBL217469

 52 54  0  0  0  0  0  0  0  0999 V2000
    2.7559   -1.8633    0.9642 C   0  0  0  0  0
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    5.4262    4.0260    1.4668 C   0  0  0  0  0
    4.6455    2.8778    1.2608 C   0  0  0  0  0
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    4.4710    0.4716    1.1304 C   0  0  0  0  0
    1.1235    2.0014    0.5525 O   0  0  0  0  0
    0.2131    0.9844    0.3316 C   0  0  0  0  0
   -1.2011    1.5133    0.1067 C   0  0  0  0  0
   -2.0873    0.3628   -0.1088 N   0  0  0  0  0
   -3.4734    0.7553   -0.3763 C   0  0  0  0  0
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   -4.6758   -2.3694   -2.0937 O   0  0  0  0  0
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    3.0769    0.7795   -2.8658 Cl  0  0  0  0  0
    1.9145   -2.5519    0.7480 H   0  0  0  0  0
    3.0303   -1.9711    2.0353 H   0  0  0  0  0
    3.6112   -2.1388    0.3121 H   0  0  0  0  0
    1.6245    4.4203    0.7714 H   0  0  0  0  0
    3.0244    6.4060    1.1494 H   0  0  0  0  0
    5.4466    6.1718    1.5934 H   0  0  0  0  0
    6.4884    3.9402    1.6658 H   0  0  0  0  0
    6.2988    1.5144    1.5085 H   0  0  0  0  0
    4.9667   -0.4871    1.1892 H   0  0  0  0  0
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   -4.2700   -1.1710    0.2388 H   0  0  0  0  0
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    4.2480    1.4749   -3.0601 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3 12  1  0  0  0
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  5  6  2  0  0  0
  6  7  1  0  0  0
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  7  8  2  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL217469

>  <PubChem CID>
49797188

>  <Formula>
C22H24ClNO4

>  <Molecular Weight>
401.887000

>  <IUPAC Name>
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methoxynaphthalen-1-yl)oxyethanamine;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C2=CC=CC=C2C=C1)OCCNCC3COC4=CC=CC=C4O3.Cl

>  <Isomeric SMILES>
COC1=C(C2=CC=CC=C2C=C1)OCCNC[C@H]3COC4=CC=CC=C4O3.Cl

>  <InChI Std. ID>
InChI=1S/C22H23NO4.ClH/c1-24-21-11-10-16-6-2-3-7-18(16)22(21)25-13-12-23-14-17-15-26-19-8-4-5-9-20(19)27-17;/h2-11,17,23H,12-15H2,1H3;1H/t17-;/m0./s1

>  <InChI Key>
JQLOQIYDEYNBTQ-LMOVPXPDSA-N

