
 CHEMBL1800963

 52 54  0  0  0  0  0  0  0  0999 V2000
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    3.2733    1.3535   -0.7788 N   0  0  0  0  0
    4.5392    0.9301   -1.4148 C   0  0  0  0  0
    5.2889    2.1481   -2.0090 C   0  0  0  0  0
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    1.8446    1.5850    1.4244 H   0  0  0  0  0
    0.9584    0.0697    1.3424 H   0  0  0  0  0
    0.6912    1.3140    0.1071 H   0  0  0  0  0
    3.2718   -0.2768    0.5626 H   0  0  0  0  0
    2.7557   -1.1049   -1.8737 H   0  0  0  0  0
    1.2284   -0.3034   -1.7507 H   0  0  0  0  0
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    5.1821    0.4105   -0.6945 H   0  0  0  0  0
    5.5953    2.8325   -1.2088 H   0  0  0  0  0
    7.8317    1.7575   -1.0754 H   0  0  0  0  0
    9.5893    0.2980   -4.7169 H   0  0  0  0  0
    5.4647    1.4874   -4.6687 H   0  0  0  0  0
    6.5742    0.7453   -6.4713 H   0  0  0  0  0
   10.6726    0.5366   -2.7407 H   0  0  0  0  0
    3.5193    2.7814   -2.4255 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 16  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
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  3 33  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 14  1  0  0  0
  8  9  2  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1800963

>  <PubChem CID>
53380558

>  <Formula>
C22H25NO4

>  <Molecular Weight>
367.445000

>  <IUPAC Name>
5-[(1R)-1-hydroxy-2-[[(2R)-1-(4-methoxynaphthalen-1-yl)propan-2-yl]amino]ethyl]benzene-1,3-diol

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC1=CC=C(C2=CC=CC=C12)OC)NCC(C3=CC(=CC(=C3)O)O)O

>  <Isomeric SMILES>
C[C@H](CC1=CC=C(C2=CC=CC=C12)OC)NC[C@@H](C3=CC(=CC(=C3)O)O)O

>  <InChI Std. ID>
InChI=1S/C22H25NO4/c1-14(23-13-21(26)16-10-17(24)12-18(25)11-16)9-15-7-8-22(27-2)20-6-4-3-5-19(15)20/h3-8,10-12,14,21,23-26H,9,13H2,1-2H3/t14-,21+/m1/s1

>  <InChI Key>
MLQLUFQBFMFXJO-SZNDQCEHSA-N

