
 CHEMBL3799593

 44 45  0  0  0  0  0  0  0  0999 V2000
    7.9083   -0.9836    3.1607 C   0  0  0  0  0
    7.0803   -1.8047    3.9848 O   0  0  0  0  0
    5.7431   -1.5362    3.8611 C   0  0  0  0  0
    5.0788   -1.2196    5.0493 C   0  0  0  0  0
    3.7028   -0.9974    5.0468 C   0  0  0  0  0
    2.9864   -1.1175    3.8589 C   0  0  0  0  0
    3.6445   -1.4525    2.6717 C   0  0  0  0  0
    5.0293   -1.6549    2.6588 C   0  0  0  0  0
    5.7159   -2.0583    1.5424 O   0  0  0  0  0
    5.2826   -1.4641    0.3111 C   0  0  0  0  0
    6.1748   -1.9699   -0.8363 C   0  0  0  0  0
    6.3281   -3.4308   -0.9209 N   0  0  0  0  0
    5.0491   -4.1288   -1.1214 C   0  0  0  0  0
    5.1702   -5.6744   -1.1787 C   0  0  0  0  0
    5.7950   -6.3613    0.0260 C   0  0  0  0  0
    5.6957   -5.8453    1.3301 C   0  0  0  0  0
    6.2817   -6.5300    2.3921 C   0  0  0  0  0
    6.9291   -7.7423    2.1781 C   0  0  0  0  0
    7.0193   -8.2833    0.9071 C   0  0  0  0  0
    6.4551   -7.5920   -0.1681 C   0  0  0  0  0
    7.4884   -8.4120    3.2308 O   0  0  0  0  0
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    5.3686   -0.3723    0.3788 H   0  0  0  0  0
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    7.1810   -1.5582   -0.6950 H   0  0  0  0  0
    5.8072   -1.5770   -1.7914 H   0  0  0  0  0
    6.7458   -3.7517   -0.0439 H   0  0  0  0  0
    4.5937   -3.7892   -2.0610 H   0  0  0  0  0
    4.3293   -3.8742   -0.3352 H   0  0  0  0  0
    5.7575   -5.9281   -2.0703 H   0  0  0  0  0
    5.1683   -4.9163    1.5198 H   0  0  0  0  0
    7.5268   -9.2296    0.7512 H   0  0  0  0  0
    6.5336   -8.0209   -1.1656 H   0  0  0  0  0
    7.3000   -7.8442    4.0041 H   0  0  0  0  0
    5.9288   -5.1201    3.6352 H   0  0  0  0  0
    3.8000   -7.0478   -0.8806 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
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 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3799593

>  <PubChem CID>
127047221

>  <Formula>
C17H21NO5

>  <Molecular Weight>
319.357000

>  <IUPAC Name>
4-[(1S)-1-hydroxy-2-[2-(2-methoxyphenoxy)ethylamino]ethyl]benzene-1,2-diol

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1OCCNCC(C2=CC(=C(C=C2)O)O)O

>  <Isomeric SMILES>
COC1=CC=CC=C1OCCNC[C@H](C2=CC(=C(C=C2)O)O)O

>  <InChI Std. ID>
InChI=1S/C17H21NO5/c1-22-16-4-2-3-5-17(16)23-9-8-18-11-15(21)12-6-7-13(19)14(20)10-12/h2-7,10,15,18-21H,8-9,11H2,1H3/t15-/m1/s1

>  <InChI Key>
AFWAVLNIGSUCHI-OAHLLOKOSA-N

