
 CHEMBL470292

 59 61  0  0  0  0  0  0  0  0999 V2000
    6.0278    2.5036    4.2316 C   0  0  0  0  0
    5.4093    1.3096    3.5168 C   0  0  0  0  0
    4.5516    0.4778    4.4616 C   0  0  0  0  0
    4.5539    1.7725    2.4544 O   0  0  0  0  0
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    4.9059    3.0050    0.4123 C   0  0  0  0  0
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    6.3254    2.0372   -1.3218 C   0  0  0  0  0
    6.5539    0.9015   -0.5365 C   0  0  0  0  0
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    7.4340   -0.2032   -0.9532 C   0  0  0  0  0
    8.6954    0.0338   -1.5238 C   0  0  0  0  0
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    9.1812   -2.3433   -1.5696 C   0  0  0  0  0
    7.9286   -2.5933   -1.0006 C   0  0  0  0  0
    7.0650   -1.5385   -0.7142 C   0  0  0  0  0
   10.0488   -3.5044   -1.9886 C   0  0  0  0  0
    9.5166   -4.0635   -3.3117 C   0  0  0  0  0
   10.2138   -5.2855   -3.7257 N   0  0  0  0  0
    9.6009   -5.7877   -4.9678 C   0  0  0  0  0
   10.2375   -7.0898   -5.5056 C   0  0  0  0  0
    9.9634   -8.2747   -4.6142 C   0  0  0  0  0
    8.7611   -8.9736   -4.6725 C   0  0  0  0  0
    8.4437  -10.0157   -3.8687 N   0  0  0  0  0
    9.3758  -10.3921   -2.9687 C   0  0  0  0  0
   10.6024   -9.7673   -2.8254 C   0  0  0  0  0
   10.8964   -8.6912   -3.6585 C   0  0  0  0  0
    9.7150   -7.3594   -6.8104 O   0  0  0  0  0
    4.0356    4.1448    0.7943 C   0  0  0  0  0
    3.4727    4.8894    0.0065 O   0  0  0  0  0
    3.9744    4.3705    2.1168 O   0  0  0  0  0
    6.6323    3.0958    3.5361 H   0  0  0  0  0
    6.6745    2.1753    5.0522 H   0  0  0  0  0
    5.2571    3.1686    4.6331 H   0  0  0  0  0
    6.2253    0.6680    3.1718 H   0  0  0  0  0
    3.7349    1.0728    4.8829 H   0  0  0  0  0
    5.1504    0.0691    5.2821 H   0  0  0  0  0
    4.0914   -0.3567    3.9208 H   0  0  0  0  0
    5.3143    3.9276   -1.5030 H   0  0  0  0  0
    6.7729    2.1229   -2.3096 H   0  0  0  0  0
    6.0433   -0.0636    1.3096 H   0  0  0  0  0
    9.0294    1.0509   -1.7138 H   0  0  0  0  0
   10.5232   -0.8061   -2.2857 H   0  0  0  0  0
    7.6069   -3.6117   -0.7969 H   0  0  0  0  0
    6.0884   -1.7756   -0.2947 H   0  0  0  0  0
   10.0311   -4.2699   -1.2015 H   0  0  0  0  0
   11.0938   -3.1869   -2.0910 H   0  0  0  0  0
    9.6230   -3.2963   -4.0900 H   0  0  0  0  0
    8.4443   -4.2790   -3.2126 H   0  0  0  0  0
   10.0976   -5.9925   -2.9955 H   0  0  0  0  0
    9.6924   -5.0181   -5.7452 H   0  0  0  0  0
    8.5235   -5.9470   -4.8215 H   0  0  0  0  0
   11.3198   -6.9587   -5.6237 H   0  0  0  0  0
    7.9910   -8.7062   -5.3930 H   0  0  0  0  0
    9.1010  -11.2379   -2.3452 H   0  0  0  0  0
   11.3136  -10.1103   -2.0826 H   0  0  0  0  0
   11.8505   -8.1797   -3.5585 H   0  0  0  0  0
   10.0022   -6.6295   -7.3856 H   0  0  0  0  0
    3.3763    5.1368    2.2012 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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 18 48  1  0  0  0
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 20 21  1  0  0  0
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 20 52  1  0  0  0
 21 28  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 54  1  0  0  0
 24 25  2  0  0  0
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 25 55  1  0  0  0
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 29 31  1  0  0  0
 29 30  2  0  0  0
 31 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL470292

>  <PubChem CID>
24895783

>  <Formula>
C25H28N2O4

>  <Molecular Weight>
420.509000

>  <IUPAC Name>
4-[4-[2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C25H28N2O4/c1-17(2)31-24-14-20(9-10-22(24)25(29)30)19-7-5-18(6-8-19)11-13-27-16-23(28)21-4-3-12-26-15-21/h3-10,12,14-15,17,23,27-28H,11,13,16H2,1-2H3,(H,29,30)/t23-/m0/s1

>  <InChI Key>
YNNCJPLSEBDJPD-QHCPKHFHSA-N

