
 CHEMBL543717

 55 56  0  0  0  0  0  0  0  0999 V2000
    4.4946   -0.3736   -3.8578 C   0  0  0  0  0
    3.5339    0.5014   -3.0352 C   0  0  0  0  0
    2.0662    0.1706   -3.3814 C   0  0  0  0  0
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    1.4937    0.8027   -5.8707 N   0  0  0  0  0
    3.8606    0.2619   -1.6114 N   0  0  0  0  0
    3.1857    1.2037   -0.6910 C   0  0  0  0  0
    3.6292    0.8973    0.7556 C   0  0  0  0  0
    2.7850    1.6428    1.7920 C   0  0  0  0  0
    2.8925    3.0523    1.5920 O   0  0  0  0  0
    2.2120    3.8445    2.4791 C   0  0  0  0  0
    1.4015    3.3949    3.5216 C   0  0  0  0  0
    0.7642    4.3104    4.3646 C   0  0  0  0  0
    0.9313    5.6882    4.1840 C   0  0  0  0  0
    1.7336    6.1367    3.1291 C   0  0  0  0  0
    2.3683    5.2191    2.2855 C   0  0  0  0  0
    0.2319    6.6639    5.1027 C   0  0  0  0  0
   -1.1500    7.0709    4.5905 C   0  0  0  0  0
   -2.0507    5.9659    4.6947 O   0  0  0  0  0
   -3.3346    6.2736    4.1546 C   0  0  0  0  0
   -4.1723    5.0081    4.0601 C   0  0  0  0  0
   -3.5486    3.7650    3.3682 C   0  0  0  0  0
   -4.3389    2.9023    4.3740 C   0  0  0  0  0
   -4.3290    4.1196    5.3232 C   0  0  0  0  0
    3.5151   -0.5144    0.9884 O   0  0  0  0  0
    5.5397   -0.1444   -3.6198 H   0  0  0  0  0
    4.3688   -0.2063   -4.9324 H   0  0  0  0  0
    4.3306   -1.4397   -3.6613 H   0  0  0  0  0
    3.7480    1.5502   -3.2794 H   0  0  0  0  0
    1.3817    0.7321   -2.7371 H   0  0  0  0  0
    1.8648   -0.8933   -3.2078 H   0  0  0  0  0
    4.8714    0.3756   -1.4897 H   0  0  0  0  0
    2.1028    1.0612   -0.7547 H   0  0  0  0  0
    3.4227    2.2412   -0.9501 H   0  0  0  0  0
    4.6851    1.1704    0.8718 H   0  0  0  0  0
    3.1435    1.3689    2.7927 H   0  0  0  0  0
    1.7390    1.3220    1.6997 H   0  0  0  0  0
    1.2369    2.3396    3.7112 H   0  0  0  0  0
    0.1244    3.9407    5.1641 H   0  0  0  0  0
    1.8733    7.2008    2.9557 H   0  0  0  0  0
    2.9919    5.5815    1.4723 H   0  0  0  0  0
    0.8588    7.5571    5.2143 H   0  0  0  0  0
    0.1460    6.2155    6.1006 H   0  0  0  0  0
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   -1.5357    7.8900    5.2084 H   0  0  0  0  0
   -3.2241    6.7096    3.1549 H   0  0  0  0  0
   -3.8279    7.0067    4.8024 H   0  0  0  0  0
   -5.1525    5.2569    3.6248 H   0  0  0  0  0
   -2.4620    3.6706    3.4747 H   0  0  0  0  0
   -3.8128    3.6263    2.3166 H   0  0  0  0  0
   -5.3394    2.6236    4.0238 H   0  0  0  0  0
   -3.8270    2.0091    4.7402 H   0  0  0  0  0
   -5.2451    4.2750    5.8991 H   0  0  0  0  0
   -3.4731    4.1329    6.0073 H   0  0  0  0  0
    3.6920   -0.9260    0.1171 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  3  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8 25  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
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 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 40  1  0  0  0
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 17 18  1  0  0  0
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 17 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL543717

>  <PubChem CID>
44264298

>  <Formula>
C20H30N2O3

>  <Molecular Weight>
346.471000

>  <IUPAC Name>
3-[[3-[4-[2-(cyclobutylmethoxy)ethyl]phenoxy]-2-hydroxypropyl]amino]butanenitrile

>  <XlogP>
2.700

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(CC#N)NCC(COC1=CC=C(C=C1)CCOCC2CCC2)O

>  <Isomeric SMILES>
CC(CC#N)NCC(COC1=CC=C(C=C1)CCOCC2CCC2)O

>  <InChI Std. ID>
InChI=1S/C20H30N2O3/c1-16(9-11-21)22-13-19(23)15-25-20-7-5-17(6-8-20)10-12-24-14-18-3-2-4-18/h5-8,16,18-19,22-23H,2-4,9-10,12-15H2,1H3

>  <InChI Key>
GQBZOBXTYCGAGK-UHFFFAOYSA-N

