
 CHEMBL469884

 62 64  0  0  0  0  0  0  0  0999 V2000
    6.4257    1.6561    4.2469 C   0  0  0  0  0
    5.2344    1.0583    3.5054 C   0  0  0  0  0
    4.0695    0.8307    4.4636 C   0  0  0  0  0
    4.7817    1.9736    2.5018 O   0  0  0  0  0
    5.3658    1.9899    1.2644 C   0  0  0  0  0
    4.9487    2.9698    0.3497 C   0  0  0  0  0
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    6.3527    1.9847   -1.3808 C   0  0  0  0  0
    6.7850    1.0016   -0.4860 C   0  0  0  0  0
    6.3039    1.0435    0.8374 C   0  0  0  0  0
    7.6579   -0.1077   -0.8998 C   0  0  0  0  0
    8.8906    0.1030   -1.5317 C   0  0  0  0  0
    9.7071   -0.9782   -1.8852 C   0  0  0  0  0
    9.3066   -2.2916   -1.6107 C   0  0  0  0  0
    8.0772   -2.5104   -0.9839 C   0  0  0  0  0
    7.2642   -1.4328   -0.6415 C   0  0  0  0  0
   10.1370   -3.4712   -2.0554 C   0  0  0  0  0
    9.6104   -4.0028   -3.3940 C   0  0  0  0  0
   10.3308   -5.2063   -3.8196 N   0  0  0  0  0
    9.8097   -5.6697   -5.1155 C   0  0  0  0  0
   10.4681   -6.9721   -5.6394 C   0  0  0  0  0
   10.1409   -8.1795   -4.7843 C   0  0  0  0  0
    8.9374   -8.8821   -4.9363 C   0  0  0  0  0
    8.6479   -9.9861   -4.1280 C   0  0  0  0  0
    9.5258  -10.3827   -3.1185 C   0  0  0  0  0
   10.7479   -9.7186   -3.0003 C   0  0  0  0  0
   11.0460   -8.6155   -3.8072 C   0  0  0  0  0
    9.2907  -11.5620   -2.4029 N   0  0  0  0  0
   10.0645   -7.2410   -6.9880 O   0  0  0  0  0
    3.9581    4.0227    0.6725 C   0  0  0  0  0
    3.1875    4.5268   -0.1287 O   0  0  0  0  0
    4.0398    4.4782    1.9328 O   0  0  0  0  0
    7.2707    1.8187    3.5698 H   0  0  0  0  0
    6.7580    1.0007    5.0578 H   0  0  0  0  0
    6.1709    2.6349    4.6686 H   0  0  0  0  0
    5.4806    0.0758    3.0910 H   0  0  0  0  0
    3.7275    1.7726    4.9040 H   0  0  0  0  0
    4.3480    0.1430    5.2682 H   0  0  0  0  0
    3.2167    0.4042    3.9241 H   0  0  0  0  0
    5.1053    3.7109   -1.6803 H   0  0  0  0  0
    6.6913    1.9792   -2.4150 H   0  0  0  0  0
    6.6791    0.2838    1.5152 H   0  0  0  0  0
    9.2329    1.1136   -1.7441 H   0  0  0  0  0
   10.6561   -0.7866   -2.3818 H   0  0  0  0  0
    7.7353   -3.5210   -0.7726 H   0  0  0  0  0
    6.3027   -1.6360   -0.1731 H   0  0  0  0  0
   10.0948   -4.2516   -1.2841 H   0  0  0  0  0
   11.1912   -3.1801   -2.1419 H   0  0  0  0  0
    9.7151   -3.2185   -4.1542 H   0  0  0  0  0
    8.5404   -4.2312   -3.3047 H   0  0  0  0  0
   10.1935   -5.9443   -3.1254 H   0  0  0  0  0
    9.9698   -4.8851   -5.8663 H   0  0  0  0  0
    8.7233   -5.8190   -5.0529 H   0  0  0  0  0
   11.5555   -6.8359   -5.6779 H   0  0  0  0  0
    8.2270   -8.5951   -5.7078 H   0  0  0  0  0
    7.7283  -10.5383   -4.3018 H   0  0  0  0  0
   11.4865  -10.0576   -2.2790 H   0  0  0  0  0
   12.0006   -8.1087   -3.6787 H   0  0  0  0  0
    9.7827  -11.6093   -1.5168 H   0  0  0  0  0
    8.3081  -11.7988   -2.3135 H   0  0  0  0  0
    9.2814   -6.7036   -7.1858 H   0  0  0  0  0
    3.3409    5.1603    1.9890 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
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 14 15  1  0  0  0
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 17 18  1  0  0  0
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 18 19  1  0  0  0
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 19 20  1  0  0  0
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 20 21  1  0  0  0
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 21 29  1  0  0  0
 21 22  1  0  0  0
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 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 56  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 57  1  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 61  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL469884

>  <PubChem CID>
24895671

>  <Formula>
C26H30N2O4

>  <Molecular Weight>
434.536000

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

>  <XlogP>
1.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C26H30N2O4/c1-17(2)32-25-15-21(9-12-23(25)26(30)31)19-5-3-18(4-6-19)13-14-28-16-24(29)20-7-10-22(27)11-8-20/h3-12,15,17,24,28-29H,13-14,16,27H2,1-2H3,(H,30,31)/t24-/m0/s1

>  <InChI Key>
AUGGMUVNPWIEHR-DEOSSOPVSA-N

