
 CHEMBL487508

 51 52  0  0  0  0  0  0  0  0999 V2000
    1.0320    1.0904   -0.4834 C   0  0  0  0  0
    2.1367    0.0110   -0.4300 C   0  0  0  0  0
    1.9581   -0.7817    0.8801 C   0  0  0  0  0
    2.0572   -0.9074   -1.6932 C   0  0  0  0  0
    0.9208   -1.9049   -1.7963 C   0  0  0  0  0
   -0.3813   -1.5068   -2.1117 C   0  0  0  0  0
   -1.3990   -2.4559   -2.2572 C   0  0  0  0  0
   -1.1316   -3.8190   -2.1206 C   0  0  0  0  0
    0.1636   -4.2265   -1.8078 C   0  0  0  0  0
    1.1782   -3.2766   -1.6423 C   0  0  0  0  0
   -2.2078   -4.6396   -2.3173 O   0  0  0  0  0
   -1.9480   -6.0366   -2.3631 C   0  0  0  0  0
    3.4159    0.7791   -0.4348 N   0  0  0  0  0
    4.6422   -0.0118   -0.2460 C   0  0  0  0  0
    5.8953    0.8762   -0.1325 C   0  0  0  0  0
    6.1651    1.7186   -1.3867 C   0  0  0  0  0
    7.4764    2.2787   -1.2207 O   0  0  0  0  0
    8.0118    3.0040   -2.2524 C   0  0  0  0  0
    9.3996    3.2521   -2.2016 C   0  0  0  0  0
   10.0098    4.0217   -3.2010 C   0  0  0  0  0
    9.2447    4.5494   -4.2453 C   0  0  0  0  0
    7.8730    4.3046   -4.2958 C   0  0  0  0  0
    7.2594    3.5353   -3.3063 C   0  0  0  0  0
   11.7052    4.3666   -3.2094 Cl  0  0  0  0  0
   10.3355    2.5863   -0.8970 Cl  0  0  0  0  0
    5.7607    1.7420    1.0075 O   0  0  0  0  0
    1.0425    1.6280   -1.4384 H   0  0  0  0  0
    1.1554    1.8323    0.3149 H   0  0  0  0  0
    0.0354    0.6590   -0.3483 H   0  0  0  0  0
    2.1323   -0.1433    1.7540 H   0  0  0  0  0
    2.6415   -1.6335    0.9405 H   0  0  0  0  0
    0.9399   -1.1747    0.9725 H   0  0  0  0  0
    2.9818   -1.4890   -1.7747 H   0  0  0  0  0
    2.0422   -0.2854   -2.5986 H   0  0  0  0  0
   -0.6209   -0.4581   -2.2682 H   0  0  0  0  0
   -2.4067   -2.1292   -2.4995 H   0  0  0  0  0
    0.4210   -5.2732   -1.6905 H   0  0  0  0  0
    2.1835   -3.6228   -1.4102 H   0  0  0  0  0
   -2.8905   -6.5452   -2.5904 H   0  0  0  0  0
   -1.5977   -6.4045   -1.3931 H   0  0  0  0  0
   -1.2376   -6.2825   -3.1595 H   0  0  0  0  0
    3.3985    1.4651    0.3282 H   0  0  0  0  0
    4.7920   -0.7089   -1.0751 H   0  0  0  0  0
    4.5725   -0.5859    0.6830 H   0  0  0  0  0
    6.7614    0.2339    0.0695 H   0  0  0  0  0
    5.4317    2.5302   -1.4554 H   0  0  0  0  0
    6.1404    1.0889   -2.2841 H   0  0  0  0  0
    9.7114    5.1539   -5.0184 H   0  0  0  0  0
    7.2791    4.7230   -5.1059 H   0  0  0  0  0
    6.1880    3.3837   -3.3738 H   0  0  0  0  0
    6.5537    2.3123    1.0009 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 13  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4 33  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  7  8  2  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 26  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
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 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL487508

>  <PubChem CID>
44186438

>  <Formula>
C20H25Cl2NO3

>  <Molecular Weight>
398.324000

>  <IUPAC Name>
(2S)-1-(2,3-dichlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(CC1=CC=C(C=C1)OC)NCC(COC2=C(C(=CC=C2)Cl)Cl)O

>  <Isomeric SMILES>
CC(C)(CC1=CC=C(C=C1)OC)NC[C@@H](COC2=C(C(=CC=C2)Cl)Cl)O

>  <InChI Std. ID>
InChI=1S/C20H25Cl2NO3/c1-20(2,11-14-7-9-16(25-3)10-8-14)23-12-15(24)13-26-18-6-4-5-17(21)19(18)22/h4-10,15,23-24H,11-13H2,1-3H3/t15-/m0/s1

>  <InChI Key>
DWAKJSOEJNKPME-HNNXBMFYSA-N

