
 GSK-269984A free acid

 41 43  0  0  0  0  0  0  0  0999 V2000
   -1.8414    4.6048   -3.3515 C   0  0  0  0  0
   -2.0301    3.4830   -4.1496 C   0  0  0  0  0
   -1.5342    2.2651   -3.7021 C   0  0  0  0  0
   -0.8694    2.1125   -2.5252 N   0  0  0  0  0
   -0.6938    3.2175   -1.7595 C   0  0  0  0  0
   -1.1683    4.4715   -2.1413 C   0  0  0  0  0
    0.0551    3.0420   -0.4595 C   0  0  0  0  0
    1.5535    3.2241   -0.5902 C   0  0  0  0  0
    2.1639    4.4816   -0.4221 C   0  0  0  0  0
    3.5567    4.5910   -0.4956 C   0  0  0  0  0
    4.3385    3.4721   -0.7974 C   0  0  0  0  0
    3.7318    2.2396   -1.0166 C   0  0  0  0  0
    2.3499    2.1095   -0.9107 C   0  0  0  0  0
    4.6964    0.8706   -1.4094 Cl  0  0  0  0  0
    1.3167    5.5284   -0.1827 O   0  0  0  0  0
    1.8219    6.8511   -0.3564 C   0  0  0  0  0
    0.6584    7.7574   -0.6676 C   0  0  0  0  0
   -0.3319    7.9983    0.2902 C   0  0  0  0  0
   -1.4290    8.8082    0.0135 C   0  0  0  0  0
   -1.5389    9.3966   -1.2418 C   0  0  0  0  0
   -0.5643    9.1760   -2.2145 C   0  0  0  0  0
    0.5300    8.3550   -1.9306 C   0  0  0  0  0
   -2.8871   10.4028   -1.6001 Cl  0  0  0  0  0
   -0.2357    7.4386    1.5040 F   0  0  0  0  0
   -1.7459    1.0526   -4.5458 C   0  0  0  0  0
   -2.3190    1.0313   -5.6232 O   0  0  0  0  0
   -1.2413   -0.0750   -4.0082 O   0  0  0  0  0
   -2.2175    5.5743   -3.6651 H   0  0  0  0  0
   -2.5550    3.5571   -5.0966 H   0  0  0  0  0
   -1.0191    5.3362   -1.5032 H   0  0  0  0  0
   -0.1496    2.0351   -0.0704 H   0  0  0  0  0
   -0.3514    3.7159    0.3052 H   0  0  0  0  0
    4.0675    5.5318   -0.3173 H   0  0  0  0  0
    5.4188    3.5710   -0.8632 H   0  0  0  0  0
    1.8821    1.1414   -1.0822 H   0  0  0  0  0
    2.5368    6.9053   -1.1864 H   0  0  0  0  0
    2.3194    7.1831    0.5623 H   0  0  0  0  0
   -2.1819    8.9681    0.7783 H   0  0  0  0  0
   -0.6513    9.6380   -3.1951 H   0  0  0  0  0
    1.2774    8.1831   -2.7029 H   0  0  0  0  0
   -1.4537   -0.7764   -4.6558 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 30  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 15  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
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 24  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 41  1  0  0  0
M  END

>  <Chemical Name>
GSK-269984A free acid

>  <PubChem CID>
11495634

>  <Formula>
C20H14Cl2FNO3

>  <Molecular Weight>
406.234000

>  <IUPAC Name>
6-[[5-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]phenyl]methyl]pyridine-2-carboxylic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC(=NC(=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)F)C(=O)O

>  <Isomeric SMILES>
C1=CC(=NC(=C1)CC2=C(C=CC(=C2)Cl)OCC3=C(C=C(C=C3)Cl)F)C(=O)O

>  <InChI Std. ID>
InChI=1S/C20H14Cl2FNO3/c21-14-6-7-19(27-11-12-4-5-15(22)10-17(12)23)13(8-14)9-16-2-1-3-18(24-16)20(25)26/h1-8,10H,9,11H2,(H,25,26)

>  <InChI Key>
HJPAXYLYYQIFCK-UHFFFAOYSA-N

