
 CHEMBL3775436

 46 45  0  0  0  0  0  0  0  0999 V2000
    1.3472    0.2775   -0.1578 C   0  0  0  0  0
    2.8316    0.1697   -0.4029 C   0  0  0  0  0
    3.5659   -1.0659   -0.3796 C   0  0  0  0  0
    4.9580   -1.0330   -0.6279 C   0  0  0  0  0
    5.6063    0.1813   -0.8914 C   0  0  0  0  0
    4.8907    1.3700   -0.9118 C   0  0  0  0  0
    3.5217    1.3678   -0.6716 C   0  0  0  0  0
    5.7576   -2.3084   -0.6110 C   0  0  0  0  0
    3.0231   -2.2981   -0.1324 O   0  0  0  0  0
    1.7262   -2.6689    0.1573 C   0  0  0  0  0
    1.6614   -4.1806    0.3412 C   0  0  0  0  0
    2.4989   -4.5576    1.4130 O   0  0  0  0  0
    2.3827   -5.9476    1.6324 C   0  0  0  0  0
    3.3061   -6.3693    2.7769 C   0  0  0  0  0
    2.9113   -5.7184    4.0375 N   0  0  0  0  0
    3.8228   -6.0207    5.1617 C   0  0  0  0  0
    3.4474   -5.1299    6.3585 C   0  0  0  0  0
    3.7480   -7.5066    5.5765 C   0  0  0  0  0
    4.6064   -7.7482    6.6581 O   0  0  0  0  0
    1.6193    1.4096    4.0641 Cl  0  0  0  0  0
    1.0920   -0.0634    0.8632 H   0  0  0  0  0
    0.7823   -0.2795   -0.9294 H   0  0  0  0  0
    0.9942    1.3289   -0.2244 H   0  0  0  0  0
    6.6724    0.2047   -1.0812 H   0  0  0  0  0
    5.4006    2.3030   -1.1165 H   0  0  0  0  0
    2.9923    2.3127   -0.6953 H   0  0  0  0  0
    5.3679   -3.0053   -1.3825 H   0  0  0  0  0
    5.6776   -2.7876    0.3874 H   0  0  0  0  0
    6.8334   -2.1255   -0.8219 H   0  0  0  0  0
    1.0556   -2.4119   -0.6856 H   0  0  0  0  0
    1.3929   -2.1998    1.1048 H   0  0  0  0  0
    1.9932   -4.6626   -0.6071 H   0  0  0  0  0
    0.5999   -4.4444    0.5561 H   0  0  0  0  0
    2.6977   -6.5112    0.7242 H   0  0  0  0  0
    1.3392   -6.2223    1.9115 H   0  0  0  0  0
    4.3565   -6.1112    2.5140 H   0  0  0  0  0
    3.2128   -7.4700    2.8682 H   0  0  0  0  0
    2.9381   -4.6835    3.8770 H   0  0  0  0  0
    4.8706   -5.7761    4.8730 H   0  0  0  0  0
    2.4048   -5.3356    6.6836 H   0  0  0  0  0
    3.5269   -4.0574    6.0803 H   0  0  0  0  0
    4.1327   -5.3056    7.2144 H   0  0  0  0  0
    4.0665   -8.1548    4.7343 H   0  0  0  0  0
    2.7016   -7.7554    5.8642 H   0  0  0  0  0
    4.5312   -8.7170    6.8607 H   0  0  0  0  0
    2.9330    1.1989    4.4136 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 24  1  0  0  0
  6  7  2  0  0  0
  6 25  1  0  0  0
  7 26  1  0  0  0
  8 27  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 16 39  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 45  1  0  0  0
 20 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3775436

>  <PubChem CID>
117858220

>  <Formula>
C15H26ClNO3

>  <Molecular Weight>
303.827000

>  <IUPAC Name>
(2R)-2-[2-[2-(2,6-dimethylphenoxy)ethoxy]ethylamino]propan-1-ol;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=CC=C1)C)OCCOCCNC(C)CO.Cl

>  <Isomeric SMILES>
CC1=C(C(=CC=C1)C)OCCOCCN[C@H](C)CO.Cl

>  <InChI Std. ID>
InChI=1S/C15H25NO3.ClH/c1-12-5-4-6-13(2)15(12)19-10-9-18-8-7-16-14(3)11-17;/h4-6,14,16-17H,7-11H2,1-3H3;1H/t14-;/m1./s1

>  <InChI Key>
BFBVSDYKRDBSFJ-PFEQFJNWSA-N

