
 GW9508

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.0735    1.1144    4.8405 C   0  0  0  0  0
    4.9881    0.4069    4.0597 C   0  0  0  0  0
    4.7659    0.2526    2.6903 C   0  0  0  0  0
    3.6118    0.7850    2.1088 C   0  0  0  0  0
    2.7115    1.5152    2.8859 C   0  0  0  0  0
    2.9393    1.6751    4.2531 C   0  0  0  0  0
    3.3310    0.6959    0.7642 O   0  0  0  0  0
    3.5696   -0.4992    0.1242 C   0  0  0  0  0
    4.0899   -0.4206   -1.1670 C   0  0  0  0  0
    4.3271   -1.5857   -1.8942 C   0  0  0  0  0
    4.0398   -2.8306   -1.3316 C   0  0  0  0  0
    3.5038   -2.9241   -0.0387 C   0  0  0  0  0
    3.2478   -1.7431    0.6762 C   0  0  0  0  0
    3.1729   -4.2688    0.5662 C   0  0  0  0  0
    1.7587   -4.5867    0.4000 N   0  0  0  0  0
    1.2800   -5.0739   -0.8213 C   0  0  0  0  0
   -0.0587   -4.8332   -1.1609 C   0  0  0  0  0
   -0.6147   -5.3309   -2.3440 C   0  0  0  0  0
    0.1535   -6.1113   -3.2105 C   0  0  0  0  0
    1.4712   -6.4092   -2.8537 C   0  0  0  0  0
    2.0187   -5.9076   -1.6664 C   0  0  0  0  0
   -0.4411   -6.6622   -4.4797 C   0  0  0  0  0
   -1.0710   -8.0285   -4.2569 C   0  0  0  0  0
   -1.6439   -8.5332   -5.5453 C   0  0  0  0  0
   -2.7565   -8.2975   -5.9816 O   0  0  0  0  0
   -0.7684   -9.2708   -6.2532 O   0  0  0  0  0
    4.2502    1.2377    5.9061 H   0  0  0  0  0
    5.8782   -0.0182    4.5160 H   0  0  0  0  0
    5.4964   -0.2797    2.0876 H   0  0  0  0  0
    1.8317    1.9571    2.4260 H   0  0  0  0  0
    2.2350    2.2396    4.8584 H   0  0  0  0  0
    4.3087    0.5487   -1.6067 H   0  0  0  0  0
    4.7289   -1.5247   -2.9023 H   0  0  0  0  0
    4.2216   -3.7298   -1.9160 H   0  0  0  0  0
    2.7980   -1.7983    1.6645 H   0  0  0  0  0
    3.3842   -4.2241    1.6423 H   0  0  0  0  0
    3.8397   -5.0494    0.1849 H   0  0  0  0  0
    1.1751   -3.8287    0.7452 H   0  0  0  0  0
   -0.6884   -4.2388   -0.5033 H   0  0  0  0  0
   -1.6528   -5.1053   -2.5765 H   0  0  0  0  0
    2.0832   -7.0443   -3.4902 H   0  0  0  0  0
    3.0340   -6.1981   -1.4187 H   0  0  0  0  0
    0.3371   -6.7204   -5.2520 H   0  0  0  0  0
   -1.1861   -5.9577   -4.8721 H   0  0  0  0  0
   -1.8798   -7.9855   -3.5179 H   0  0  0  0  0
   -0.3441   -8.7552   -3.8744 H   0  0  0  0  0
   -1.2610   -9.5130   -7.0654 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  3  4  2  0  0  0
  3 29  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 11  2  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 13 35  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 14 37  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 39  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 23  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 23 46  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 47  1  0  0  0
M  END

>  <Chemical Name>
GW9508

>  <PubChem CID>
11595431

>  <Formula>
C22H21NO3

>  <Molecular Weight>
347.414000

>  <IUPAC Name>
3-[4-[(3-phenoxyphenyl)methylamino]phenyl]propanoic acid

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OC2=CC=CC(=C2)CNC3=CC=C(C=C3)CCC(=O)O

>  <InChI Std. ID>
InChI=1S/C22H21NO3/c24-22(25)14-11-17-9-12-19(13-10-17)23-16-18-5-4-8-21(15-18)26-20-6-2-1-3-7-20/h1-10,12-13,15,23H,11,14,16H2,(H,24,25)

>  <InChI Key>
DGENZVKCTGIDRZ-UHFFFAOYSA-N

