
 CHEMBL507506

 62 64  0  0  0  0  0  0  0  0999 V2000
    7.4798    2.6180    5.1358 C   0  0  0  0  0
    6.3881    3.0484    4.1720 C   0  0  0  0  0
    5.9970    1.9182    3.2212 C   0  0  0  0  0
    4.9874    2.3331    2.2981 O   0  0  0  0  0
    5.3292    3.1881    1.2847 C   0  0  0  0  0
    4.3186    3.9800    0.7173 C   0  0  0  0  0
    4.6090    4.8131   -0.3740 C   0  0  0  0  0
    5.9004    4.8652   -0.9019 C   0  0  0  0  0
    6.9234    4.0765   -0.3606 C   0  0  0  0  0
    6.6178    3.2475    0.7355 C   0  0  0  0  0
    8.2730    4.0679   -0.9475 C   0  0  0  0  0
    8.9991    5.2528   -1.1365 C   0  0  0  0  0
   10.2706    5.2318   -1.7192 C   0  0  0  0  0
   10.8426    4.0229   -2.1333 C   0  0  0  0  0
   10.1368    2.8340   -1.9260 C   0  0  0  0  0
    8.8680    2.8590   -1.3445 C   0  0  0  0  0
   12.1733    4.0017   -2.8505 C   0  0  0  0  0
   12.0374    3.7045   -4.3680 C   0  0  0  0  0
   11.2745    4.8330   -5.0758 C   0  0  0  0  0
   13.3904    3.5243   -4.9392 N   0  0  0  0  0
   13.3588    3.0028   -6.3170 C   0  0  0  0  0
   14.7671    2.7142   -6.8991 C   0  0  0  0  0
   15.4258    1.5166   -6.2631 C   0  0  0  0  0
   15.1160    0.2172   -6.6559 C   0  0  0  0  0
   15.6450   -0.8963   -6.0963 N   0  0  0  0  0
   16.5400   -0.7093   -5.1046 C   0  0  0  0  0
   16.9214    0.5372   -4.6382 C   0  0  0  0  0
   16.3525    1.6640   -5.2254 C   0  0  0  0  0
   14.6572    2.4868   -8.3077 O   0  0  0  0  0
    2.9130    3.9793    1.1862 C   0  0  0  0  0
    1.9402    4.1751    0.4803 O   0  0  0  0  0
    2.7890    3.8534    2.5183 O   0  0  0  0  0
    7.7075    3.4274    5.8365 H   0  0  0  0  0
    8.3992    2.3689    4.5962 H   0  0  0  0  0
    7.1726    1.7419    5.7153 H   0  0  0  0  0
    6.7268    3.9274    3.6127 H   0  0  0  0  0
    5.5022    3.3715    4.7315 H   0  0  0  0  0
    5.5538    1.1055    3.8092 H   0  0  0  0  0
    6.8585    1.4707    2.7152 H   0  0  0  0  0
    3.8233    5.4182   -0.8230 H   0  0  0  0  0
    6.0937    5.5040   -1.7617 H   0  0  0  0  0
    7.4185    2.6314    1.1321 H   0  0  0  0  0
    8.5777    6.2084   -0.8307 H   0  0  0  0  0
   10.8004    6.1704   -1.8673 H   0  0  0  0  0
   10.5586    1.8799   -2.2345 H   0  0  0  0  0
    8.3315    1.9196   -1.2238 H   0  0  0  0  0
   12.7972    3.2351   -2.3704 H   0  0  0  0  0
   12.6987    4.9537   -2.6964 H   0  0  0  0  0
   11.4766    2.7689   -4.4907 H   0  0  0  0  0
   11.8086    5.7859   -4.9951 H   0  0  0  0  0
   10.2766    4.9682   -4.6465 H   0  0  0  0  0
   11.1173    4.6176   -6.1366 H   0  0  0  0  0
   13.8941    2.8482   -4.3600 H   0  0  0  0  0
   12.8816    3.7339   -6.9785 H   0  0  0  0  0
   12.7488    2.0914   -6.3667 H   0  0  0  0  0
   15.4105    3.5946   -6.7775 H   0  0  0  0  0
   14.4107    0.0284   -7.4620 H   0  0  0  0  0
   16.9574   -1.6182   -4.6813 H   0  0  0  0  0
   17.6459    0.6287   -3.8371 H   0  0  0  0  0
   16.6350    2.6531   -4.8728 H   0  0  0  0  0
   14.3991    3.3339   -8.7101 H   0  0  0  0  0
    1.8231    3.8794    2.6714 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  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  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
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 20  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 21  1  0  0  0
 20 53  1  0  0  0
 21 22  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 29  1  0  0  0
 22 23  1  0  0  0
 22 56  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 25 26  2  0  0  0
 26 27  1  0  0  0
 26 58  1  0  0  0
 27 28  2  0  0  0
 27 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>
CHEMBL507506

>  <PubChem CID>
44560793

>  <Formula>
C26H30N2O4

>  <Molecular Weight>
434.536000

>  <IUPAC Name>
4-[4-[(2R)-2-[[(2R)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]phenyl]-2-propoxybenzoic acid

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCOC1=C(C=CC(=C1)C2=CC=C(C=C2)CC(C)NCC(C3=CN=CC=C3)O)C(=O)O

>  <Isomeric SMILES>
CCCOC1=C(C=CC(=C1)C2=CC=C(C=C2)C[C@@H](C)NC[C@@H](C3=CN=CC=C3)O)C(=O)O

>  <InChI Std. ID>
InChI=1S/C26H30N2O4/c1-3-13-32-25-15-21(10-11-23(25)26(30)31)20-8-6-19(7-9-20)14-18(2)28-17-24(29)22-5-4-12-27-16-22/h4-12,15-16,18,24,28-29H,3,13-14,17H2,1-2H3,(H,30,31)/t18-,24+/m1/s1

>  <InChI Key>
PAMFWLSSFZPHMC-KOSHJBKYSA-N

