
 CHEMBL271945

 60 62  0  0  0  0  0  0  0  0999 V2000
    4.7639    1.0833    4.0607 C   0  0  0  0  0
    3.6185    0.7735    3.0992 C   0  0  0  0  0
    2.2964    0.7385    3.8637 C   0  0  0  0  0
    3.4902    1.7978    2.1055 O   0  0  0  0  0
    4.4588    1.9337    1.1481 C   0  0  0  0  0
    4.6017    3.1803    0.5231 C   0  0  0  0  0
    5.5266    3.3360   -0.5200 C   0  0  0  0  0
    6.3079    2.2581   -0.9470 C   0  0  0  0  0
    6.1825    0.9973   -0.3483 C   0  0  0  0  0
    5.2549    0.8662    0.7070 C   0  0  0  0  0
    6.9523   -0.1734   -0.8265 C   0  0  0  0  0
    8.2898   -0.0774   -1.2384 C   0  0  0  0  0
    8.9934   -1.2007   -1.6986 C   0  0  0  0  0
    8.3852   -2.4629   -1.7532 C   0  0  0  0  0
    7.0561   -2.5663   -1.3371 C   0  0  0  0  0
    6.3538   -1.4425   -0.8933 C   0  0  0  0  0
    9.1833   -3.6397   -2.2812 C   0  0  0  0  0
    8.4511   -4.9925   -2.2823 C   0  0  0  0  0
    9.2664   -6.0500   -2.8732 N   0  0  0  0  0
    8.5246   -7.3209   -2.9489 C   0  0  0  0  0
    9.3844   -8.5194   -3.4334 C   0  0  0  0  0
    9.7096   -8.4882   -4.9112 C   0  0  0  0  0
    9.1150   -9.4127   -5.7852 C   0  0  0  0  0
    9.3925   -9.3811   -7.1541 C   0  0  0  0  0
   10.2636   -8.4234   -7.6683 C   0  0  0  0  0
   10.8622   -7.5006   -6.8144 C   0  0  0  0  0
   10.5904   -7.5366   -5.4457 C   0  0  0  0  0
   10.5956   -8.5971   -2.6713 O   0  0  0  0  0
    3.8022    4.3757    0.8791 C   0  0  0  0  0
    3.5011    5.2698    0.1069 O   0  0  0  0  0
    3.5078    4.4651    2.1866 O   0  0  0  0  0
    5.7279    1.0966    3.5426 H   0  0  0  0  0
    4.8211    0.3371    4.8592 H   0  0  0  0  0
    4.6371    2.0734    4.5120 H   0  0  0  0  0
    3.7437   -0.2126    2.6405 H   0  0  0  0  0
    2.0797    1.7108    4.3195 H   0  0  0  0  0
    2.3110   -0.0238    4.6491 H   0  0  0  0  0
    1.4677    0.5190    3.1816 H   0  0  0  0  0
    5.6340    4.3004   -1.0143 H   0  0  0  0  0
    6.9944    2.4116   -1.7771 H   0  0  0  0  0
    5.1545   -0.1095    1.1706 H   0  0  0  0  0
    8.8109    0.8774   -1.2028 H   0  0  0  0  0
   10.0262   -1.0793   -2.0205 H   0  0  0  0  0
    6.5229   -3.5122   -1.3574 H   0  0  0  0  0
    5.3109   -1.5765   -0.6137 H   0  0  0  0  0
   10.0970   -3.7311   -1.6790 H   0  0  0  0  0
    9.4885   -3.4021   -3.3091 H   0  0  0  0  0
    7.5253   -4.8986   -2.8627 H   0  0  0  0  0
    8.1825   -5.2637   -1.2537 H   0  0  0  0  0
   10.1341   -6.1934   -2.3551 H   0  0  0  0  0
    7.6483   -7.2084   -3.5986 H   0  0  0  0  0
    8.1681   -7.5644   -1.9396 H   0  0  0  0  0
    8.8274   -9.4400   -3.2172 H   0  0  0  0  0
    8.4315  -10.1689   -5.4069 H   0  0  0  0  0
    8.9285  -10.1045   -7.8192 H   0  0  0  0  0
   10.4780   -8.3965   -8.7330 H   0  0  0  0  0
   11.5416   -6.7506   -7.2096 H   0  0  0  0  0
   11.0688   -6.8120   -4.7907 H   0  0  0  0  0
   10.3345   -8.7081   -1.7431 H   0  0  0  0  0
    2.9935    5.2943    2.2589 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  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 29  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
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 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  1  0  0  0
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 20 52  1  0  0  0
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 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 54  1  0  0  0
 24 25  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
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 26 27  2  0  0  0
 26 57  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL271945

>  <PubChem CID>
24822974

>  <Formula>
C26H29NO4

>  <Molecular Weight>
419.521000

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

>  <XlogP>
2.2

>  <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)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)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H29NO4/c1-18(2)31-25-16-22(12-13-23(25)26(29)30)20-10-8-19(9-11-20)14-15-27-17-24(28)21-6-4-3-5-7-21/h3-13,16,18,24,27-28H,14-15,17H2,1-2H3,(H,29,30)/t24-/m0/s1

>  <InChI Key>
PZOXHDZLMHAWOO-DEOSSOPVSA-N

