
 CHEMBL272584

 60 62  0  0  0  0  0  0  0  0999 V2000
    7.0168    6.0717   -2.3894 C   0  0  0  0  0
    7.5591    4.8467   -1.6554 C   0  0  0  0  0
    8.9450    5.1615   -1.0945 C   0  0  0  0  0
    6.6492    4.5627   -0.5835 O   0  0  0  0  0
    6.3674    3.2524   -0.2994 C   0  0  0  0  0
    5.1139    2.9331    0.2358 C   0  0  0  0  0
    4.7932    1.5935    0.4977 C   0  0  0  0  0
    5.7254    0.5759    0.2683 C   0  0  0  0  0
    7.0087    0.8646   -0.2191 C   0  0  0  0  0
    7.2999    2.2183   -0.4905 C   0  0  0  0  0
    8.0248   -0.1945   -0.4417 C   0  0  0  0  0
    8.9811   -0.0878   -1.4681 C   0  0  0  0  0
    9.9614   -1.0655   -1.6684 C   0  0  0  0  0
   10.0005   -2.2113   -0.8707 C   0  0  0  0  0
    9.0601   -2.3374    0.1556 C   0  0  0  0  0
    8.0948   -1.3430    0.3687 C   0  0  0  0  0
   11.0418   -3.2815   -1.1102 C   0  0  0  0  0
   10.9357   -3.8871   -2.5195 C   0  0  0  0  0
   11.9262   -4.9555   -2.7228 N   0  0  0  0  0
   11.7842   -5.5171   -4.0857 C   0  0  0  0  0
   12.8221   -6.6395   -4.3202 C   0  0  0  0  0
   12.7027   -7.2305   -5.7081 C   0  0  0  0  0
   11.8408   -8.3171   -5.9309 C   0  0  0  0  0
   11.7015   -8.8578   -7.2094 C   0  0  0  0  0
   12.4095   -8.3261   -8.2843 C   0  0  0  0  0
   13.2634   -7.2436   -8.0781 C   0  0  0  0  0
   13.4065   -6.6982   -6.7996 C   0  0  0  0  0
   10.6416  -10.1908   -7.4598 Cl  0  0  0  0  0
   14.1349   -6.1122   -4.1079 O   0  0  0  0  0
    4.0534    3.9278    0.5131 C   0  0  0  0  0
    2.8549    3.7046    0.4577 O   0  0  0  0  0
    4.5155    5.1080    0.9551 O   0  0  0  0  0
    6.0034    5.8819   -2.7588 H   0  0  0  0  0
    7.6542    6.3393   -3.2383 H   0  0  0  0  0
    6.9501    6.9352   -1.7177 H   0  0  0  0  0
    7.6061    4.0221   -2.3770 H   0  0  0  0  0
    8.9110    6.0372   -0.4378 H   0  0  0  0  0
    9.6569    5.3573   -1.9021 H   0  0  0  0  0
    9.3340    4.3403   -0.4867 H   0  0  0  0  0
    3.8088    1.3342    0.8876 H   0  0  0  0  0
    5.4269   -0.4499    0.4744 H   0  0  0  0  0
    8.2977    2.4634   -0.8365 H   0  0  0  0  0
    8.9775    0.7648   -2.1431 H   0  0  0  0  0
   10.6912   -0.9186   -2.4621 H   0  0  0  0  0
    9.0682   -3.2083    0.8080 H   0  0  0  0  0
    7.4015   -1.4760    1.1962 H   0  0  0  0  0
   10.9320   -4.0777   -0.3625 H   0  0  0  0  0
   12.0363   -2.8437   -0.9549 H   0  0  0  0  0
   11.0978   -3.1047   -3.2701 H   0  0  0  0  0
    9.9230   -4.2830   -2.6675 H   0  0  0  0  0
   11.7547   -5.6952   -2.0389 H   0  0  0  0  0
   11.9564   -4.7129   -4.8128 H   0  0  0  0  0
   10.7697   -5.9052   -4.2358 H   0  0  0  0  0
   12.6853   -7.4353   -3.5777 H   0  0  0  0  0
   11.2786   -8.7464   -5.1048 H   0  0  0  0  0
   12.3032   -8.7492   -9.2789 H   0  0  0  0  0
   13.8224   -6.8251   -8.9114 H   0  0  0  0  0
   14.0821   -5.8565   -6.6532 H   0  0  0  0  0
   14.0273   -5.4741   -3.3747 H   0  0  0  0  0
    3.7117    5.6393    1.1250 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  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 30  1  0  0  0
  7  8  2  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 42  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 45  1  0  0  0
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 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
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 19 20  1  0  0  0
 19 51  1  0  0  0
 20 21  1  0  0  0
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 20 53  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 29 59  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL272584

>  <PubChem CID>
24823127

>  <Formula>
C26H28ClNO4

>  <Molecular Weight>
453.963000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C26H28ClNO4/c1-17(2)32-25-15-20(10-11-23(25)26(30)31)19-8-6-18(7-9-19)12-13-28-16-24(29)21-4-3-5-22(27)14-21/h3-11,14-15,17,24,28-29H,12-13,16H2,1-2H3,(H,30,31)/t24-/m0/s1

>  <InChI Key>
FILCWTJCNLYKQZ-DEOSSOPVSA-N

