
 CHEMBL523265

 61 63  0  0  0  0  0  0  0  0999 V2000
   11.5877   -0.5919    4.8351 C   0  0  0  0  0
   12.4103   -0.1144    3.6445 C   0  0  0  0  0
   13.7841   -0.7775    3.6324 C   0  0  0  0  0
   11.7503   -0.4890    2.4304 O   0  0  0  0  0
   10.8203    0.3520    1.8824 C   0  0  0  0  0
    9.8473   -0.2078    1.0331 C   0  0  0  0  0
    8.9652    0.6121    0.3085 C   0  0  0  0  0
    9.0325    1.9946    0.4487 C   0  0  0  0  0
    9.9433    2.5515    1.3484 C   0  0  0  0  0
   10.8504    1.7405    2.0327 C   0  0  0  0  0
    8.1674    2.7512   -0.3153 O   0  0  0  0  0
    8.6325    3.9765   -0.7429 C   0  0  0  0  0
    7.8362    5.0934   -0.5076 C   0  0  0  0  0
    8.3099    6.3599   -0.8510 C   0  0  0  0  0
    9.5733    6.5065   -1.4328 C   0  0  0  0  0
   10.3656    5.3840   -1.7026 C   0  0  0  0  0
    9.8706    4.1138   -1.3782 C   0  0  0  0  0
   11.7559    5.5232   -2.2740 C   0  0  0  0  0
   11.8802    4.9340   -3.6857 C   0  0  0  0  0
   13.2936    4.8563   -4.0789 N   0  0  0  0  0
   13.4272    4.2418   -5.4100 C   0  0  0  0  0
   14.9000    3.9909   -5.8260 C   0  0  0  0  0
   15.5600    2.9102   -4.9908 C   0  0  0  0  0
   15.3612    1.5485   -5.2728 C   0  0  0  0  0
   15.9467    0.5684   -4.4716 C   0  0  0  0  0
   16.7303    0.9257   -3.3769 C   0  0  0  0  0
   16.9351    2.2733   -3.0841 C   0  0  0  0  0
   16.3552    3.2589   -3.8864 C   0  0  0  0  0
   15.6950   -1.0952   -4.8333 Cl  0  0  0  0  0
   14.9459    3.6020   -7.2019 O   0  0  0  0  0
    9.6973   -1.6623    0.8382 C   0  0  0  0  0
    9.4492   -2.2162   -0.2176 O   0  0  0  0  0
    9.6980   -2.3355    2.0046 O   0  0  0  0  0
   10.6063   -0.1058    4.8457 H   0  0  0  0  0
   12.0929   -0.3680    5.7797 H   0  0  0  0  0
   11.4062   -1.6707    4.7801 H   0  0  0  0  0
   12.5866    0.9598    3.7290 H   0  0  0  0  0
   13.7000   -1.8659    3.5475 H   0  0  0  0  0
   14.3482   -0.5351    4.5382 H   0  0  0  0  0
   14.3598   -0.4352    2.7649 H   0  0  0  0  0
    8.2393    0.1713   -0.3700 H   0  0  0  0  0
    9.9916    3.6278    1.4978 H   0  0  0  0  0
   11.5904    2.2469    2.6410 H   0  0  0  0  0
    6.8662    4.9821   -0.0314 H   0  0  0  0  0
    7.7026    7.2383   -0.6462 H   0  0  0  0  0
    9.9368    7.5056   -1.6649 H   0  0  0  0  0
   10.4723    3.2294   -1.5766 H   0  0  0  0  0
   12.4483    5.0193   -1.5856 H   0  0  0  0  0
   12.0584    6.5782   -2.2871 H   0  0  0  0  0
   11.3233    5.5631   -4.3905 H   0  0  0  0  0
   11.4392    3.9305   -3.7178 H   0  0  0  0  0
   13.7829    4.2654   -3.4027 H   0  0  0  0  0
   12.9628    4.9001   -6.1550 H   0  0  0  0  0
   12.8775    3.2919   -5.4518 H   0  0  0  0  0
   15.4780    4.9199   -5.7456 H   0  0  0  0  0
   14.7529    1.2562   -6.1262 H   0  0  0  0  0
   17.1840    0.1611   -2.7522 H   0  0  0  0  0
   17.5474    2.5564   -2.2317 H   0  0  0  0  0
   16.5236    4.3065   -3.6421 H   0  0  0  0  0
   14.6568    4.3717   -7.7207 H   0  0  0  0  0
    9.5286   -3.2630    1.7441 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 44  1  0  0  0
 14 15  2  0  0  0
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 15 16  1  0  0  0
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 23 24  2  0  0  0
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 24 25  1  0  0  0
 24 56  1  0  0  0
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 25 29  1  0  0  0
 26 27  1  0  0  0
 26 57  1  0  0  0
 27 28  2  0  0  0
 27 58  1  0  0  0
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 31 33  1  0  0  0
 31 32  2  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL523265

>  <PubChem CID>
25071020

>  <Formula>
C26H28ClNO5

>  <Molecular Weight>
469.962000

>  <IUPAC Name>
5-[3-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenoxy]-2-propan-2-yloxybenzoic acid

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)OC1=C(C=C(C=C1)OC2=CC=CC(=C2)CCNCC(C3=CC(=CC=C3)Cl)O)C(=O)O

>  <Isomeric SMILES>
CC(C)OC1=C(C=C(C=C1)OC2=CC=CC(=C2)CCNC[C@@H](C3=CC(=CC=C3)Cl)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H28ClNO5/c1-17(2)32-25-10-9-22(15-23(25)26(30)31)33-21-8-3-5-18(13-21)11-12-28-16-24(29)19-6-4-7-20(27)14-19/h3-10,13-15,17,24,28-29H,11-12,16H2,1-2H3,(H,30,31)/t24-/m0/s1

>  <InChI Key>
KRDKLBROXABSCR-DEOSSOPVSA-N

