
 CHEMBL3237229

 50 52  0  0  0  0  0  0  0  0999 V2000
   -0.2891   -0.4492   -2.4296 C   0  0  0  0  0
   -0.5847   -0.0359   -1.0248 C   0  0  0  0  0
    0.2183    0.6864   -0.1506 C   0  0  0  0  0
   -0.5113    0.8399    1.0719 C   0  0  0  0  0
   -1.7612    0.2409    0.8975 C   0  0  0  0  0
   -1.7913   -0.2644   -0.3908 N   0  0  0  0  0
   -2.9535   -0.9084   -0.9901 C   0  0  0  0  0
   -3.7699    0.0505   -1.8162 C   0  0  0  0  0
   -3.8355    1.2644   -1.7206 O   0  0  0  0  0
   -4.5380   -0.5905   -2.7257 O   0  0  0  0  0
   -2.7359    0.2481    1.9135 C   0  0  0  0  0
   -2.4276    0.8804    3.1204 C   0  0  0  0  0
   -1.1929    1.4828    3.3008 C   0  0  0  0  0
   -0.2259    1.4757    2.2991 C   0  0  0  0  0
   -0.9238    2.0903    4.4640 F   0  0  0  0  0
    1.5865    1.2408   -0.4401 C   0  0  0  0  0
    1.5947    2.6571   -0.9874 C   0  0  0  0  0
    0.6105    3.5596   -0.8194 C   0  0  0  0  0
    0.7072    4.8646   -1.2824 N   0  0  0  0  0
    1.7914    5.2856   -2.0562 C   0  0  0  0  0
    1.9145    6.4024   -2.5523 O   0  0  0  0  0
    2.8645    4.2816   -2.2742 C   0  0  0  0  0
    2.7633    3.0530   -1.7532 C   0  0  0  0  0
   -0.3995    5.8036   -1.0779 C   0  0  0  0  0
   -1.0167    5.8334    0.3272 C   0  0  0  0  0
   -0.0048    6.1546    1.4284 C   0  0  0  0  0
   -0.6699    6.1993    2.7871 C   0  0  0  0  0
    0.2359    6.4663    3.7537 F   0  0  0  0  0
   -1.6180    7.1600    2.8374 F   0  0  0  0  0
   -1.2556    5.0213    3.0867 F   0  0  0  0  0
   -0.8472   -1.3364   -2.7368 H   0  0  0  0  0
    0.7714   -0.6950   -2.5455 H   0  0  0  0  0
   -0.5276    0.3668   -3.1182 H   0  0  0  0  0
   -3.5803   -1.3281   -0.1991 H   0  0  0  0  0
   -2.5984   -1.7388   -1.6066 H   0  0  0  0  0
   -5.0214    0.1355   -3.1770 H   0  0  0  0  0
   -3.7112   -0.2071    1.7771 H   0  0  0  0  0
   -3.1571    0.9133    3.9242 H   0  0  0  0  0
    0.7243    1.9694    2.4723 H   0  0  0  0  0
    2.0882    0.5693   -1.1483 H   0  0  0  0  0
    2.1936    1.2153    0.4741 H   0  0  0  0  0
   -0.2975    3.3047   -0.2859 H   0  0  0  0  0
    3.7111    4.5993   -2.8686 H   0  0  0  0  0
    3.5516    2.3265   -1.9229 H   0  0  0  0  0
   -1.1746    5.5447   -1.8095 H   0  0  0  0  0
   -0.0684    6.8190   -1.3246 H   0  0  0  0  0
   -1.5156    4.8831    0.5470 H   0  0  0  0  0
   -1.8071    6.5950    0.3323 H   0  0  0  0  0
    0.4709    7.1207    1.2266 H   0  0  0  0  0
    0.7885    5.4009    1.4531 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5 11  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 36  1  0  0  0
 11 12  2  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 39  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  2  0  0  0
 17 23  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 19 20  1  0  0  0
 19 24  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
 24 25  1  0  0  0
 24 45  1  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 47  1  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 27 30  1  0  0  0
 27 29  1  0  0  0
 27 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3237229

>  <PubChem CID>
52919551

>  <Formula>
C21H20F4N2O3

>  <Molecular Weight>
424.396000

>  <IUPAC Name>
2-[5-fluoro-2-methyl-3-[[6-oxo-1-(4,4,4-trifluorobutyl)pyridin-3-yl]methyl]indol-1-yl]acetic acid

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)CC3=CN(C(=O)C=C3)CCCC(F)(F)F

>  <Isomeric SMILES>
CC1=C(C2=C(N1CC(=O)O)C=CC(=C2)F)CC3=CN(C(=O)C=C3)CCCC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H20F4N2O3/c1-13-16(17-10-15(22)4-5-18(17)27(13)12-20(29)30)9-14-3-6-19(28)26(11-14)8-2-7-21(23,24)25/h3-6,10-11H,2,7-9,12H2,1H3,(H,29,30)

>  <InChI Key>
AOSPJIRCOAPBCN-UHFFFAOYSA-N

