
 CHEMBL42322

 62 63  0  0  0  0  0  0  0  0999 V2000
    7.5015    3.5126    2.5773 C   0  0  0  0  0
    6.9858    2.1034    2.2714 C   0  0  0  0  0
    6.8214    1.3268    3.5794 C   0  0  0  0  0
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    1.2014    2.7707    3.2299 C   0  0  0  0  0
    0.4190    3.4471    4.1733 C   0  0  0  0  0
    0.3636    4.8420    4.1960 C   0  0  0  0  0
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    1.8833    4.8843    2.3167 C   0  0  0  0  0
   -0.4071    5.3592    5.1977 O   0  0  0  0  0
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    0.0339   11.5934    6.6040 C   0  0  0  0  0
    1.1841   12.2827    6.2129 C   0  0  0  0  0
    2.1794   12.5740    7.1476 C   0  0  0  0  0
    2.0224   12.1594    8.4722 C   0  0  0  0  0
    0.8710   11.4716    8.8649 C   0  0  0  0  0
    3.6499   13.4474    6.6497 S   0  0  0  0  0
    3.0772   15.1373    6.9582 C   0  0  0  0  0
    4.0796    2.0524   -0.8565 O   0  0  0  0  0
    7.6665    4.0816    1.6556 H   0  0  0  0  0
    8.4566    3.4682    3.1118 H   0  0  0  0  0
    6.7941    4.0728    3.1996 H   0  0  0  0  0
    7.7315    1.6008    1.6434 H   0  0  0  0  0
    6.0176    1.7459    4.1956 H   0  0  0  0  0
    7.7449    1.3600    4.1683 H   0  0  0  0  0
    6.5959    0.2714    3.3969 H   0  0  0  0  0
    5.8558    2.8669    0.7489 H   0  0  0  0  0
    5.0372    0.2450    1.8178 H   0  0  0  0  0
    5.9641    0.5381    0.3334 H   0  0  0  0  0
    3.6524    0.1533   -0.2252 H   0  0  0  0  0
    2.7056    0.9571    2.0112 H   0  0  0  0  0
    1.7703    1.3937    0.5462 H   0  0  0  0  0
    1.2157    1.6881    3.2757 H   0  0  0  0  0
   -0.1437    2.8765    4.9086 H   0  0  0  0  0
    1.0641    6.6441    3.2032 H   0  0  0  0  0
    2.4651    5.4559    1.5967 H   0  0  0  0  0
   -1.1837    7.1817    4.5972 H   0  0  0  0  0
    0.4981    7.2588    5.1738 H   0  0  0  0  0
   -0.1767    6.7294    7.4556 H   0  0  0  0  0
   -1.8768    6.6050    6.9751 H   0  0  0  0  0
   -0.2863    8.5964    8.7951 H   0  0  0  0  0
   -2.0561    8.4099    8.6975 H   0  0  0  0  0
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   -2.2148   10.7354    7.7111 H   0  0  0  0  0
   -0.7256   11.3600    5.8606 H   0  0  0  0  0
    1.2976   12.5810    5.1739 H   0  0  0  0  0
    2.7972   12.3639    9.2077 H   0  0  0  0  0
    0.7708   11.1540    9.9002 H   0  0  0  0  0
    3.8775   15.8390    6.7089 H   0  0  0  0  0
    2.8161   15.2683    8.0120 H   0  0  0  0  0
    2.2068   15.3678    6.3377 H   0  0  0  0  0
    3.9556    2.9324   -0.4484 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 29  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 29 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL42322

>  <PubChem CID>
13210838

>  <Formula>
C23H33NO4S

>  <Molecular Weight>
419.580000

>  <IUPAC Name>
1-[4-[2-[2-(4-methylsulfanylphenyl)ethoxy]ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol

>  <XlogP>
4.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)NCC(COC1=CC=C(C=C1)OCCOCCC2=CC=C(C=C2)SC)O

>  <Isomeric SMILES>
CC(C)NCC(COC1=CC=C(C=C1)OCCOCCC2=CC=C(C=C2)SC)O

>  <InChI Std. ID>
InChI=1S/C23H33NO4S/c1-18(2)24-16-20(25)17-28-22-8-6-21(7-9-22)27-15-14-26-13-12-19-4-10-23(29-3)11-5-19/h4-11,18,20,24-25H,12-17H2,1-3H3

>  <InChI Key>
LADORASEDLLOPA-UHFFFAOYSA-N

