
 CHEMBL211689

 49 51  0  0  0  0  0  0  0  0999 V2000
    1.7061    0.2511    1.6224 C   0  0  0  0  0
    3.1052   -0.0488    1.1177 C   0  0  0  0  0
    3.4663    0.9807    0.1951 O   0  0  0  0  0
    4.7985    1.1788   -0.0281 C   0  0  0  0  0
    5.1896    2.4476   -0.4742 C   0  0  0  0  0
    6.5633    2.7028   -0.6887 C   0  0  0  0  0
    7.5389    1.7160   -0.4901 C   0  0  0  0  0
    7.1166    0.4454   -0.0853 C   0  0  0  0  0
    5.7614    0.1776    0.1376 C   0  0  0  0  0
    8.9461    2.0329   -0.7063 C   0  0  0  0  0
    9.5148    3.1681   -1.0449 N   0  0  0  0  0
   10.8535    2.8410   -1.0870 C   0  0  0  0  0
   11.1017    1.5517   -0.7940 N   0  0  0  0  0
    9.8441    1.0197   -0.5356 O   0  0  0  0  0
   11.9061    3.7943   -1.4437 C   0  0  0  0  0
   11.8094    5.1797   -1.1898 C   0  0  0  0  0
   12.8758    6.0229   -1.5622 C   0  0  0  0  0
   14.0338    5.5210   -2.1749 C   0  0  0  0  0
   14.1219    4.1502   -2.4183 C   0  0  0  0  0
   13.0743    3.3015   -2.0558 C   0  0  0  0  0
   15.1763    6.4399   -2.5335 C   0  0  0  0  0
   14.8068    7.4537   -3.6106 C   0  0  0  0  0
   15.9972    8.3101   -3.9314 C   0  0  0  0  0
   16.7082    8.8909   -3.1284 O   0  0  0  0  0
   16.2295    8.4112   -5.2517 O   0  0  0  0  0
   10.6084    5.8053   -0.5326 C   0  0  0  0  0
    4.2170    3.5780   -0.7176 C   0  0  0  0  0
    4.4553    4.6344    0.1138 F   0  0  0  0  0
    4.3363    4.0824   -1.9819 F   0  0  0  0  0
    2.8970    3.2885   -0.5688 F   0  0  0  0  0
    1.3733   -0.5132    2.3294 H   0  0  0  0  0
    0.9948    0.2999    0.7904 H   0  0  0  0  0
    1.6801    1.2267    2.1197 H   0  0  0  0  0
    3.1143   -1.0176    0.6053 H   0  0  0  0  0
    3.7883   -0.0743    1.9754 H   0  0  0  0  0
    6.8704    3.6986   -1.0166 H   0  0  0  0  0
    7.8351   -0.3590    0.0657 H   0  0  0  0  0
    5.4833   -0.8300    0.4346 H   0  0  0  0  0
   12.8069    7.0906   -1.3566 H   0  0  0  0  0
   15.0081    3.7258   -2.8851 H   0  0  0  0  0
   13.1786    2.2360   -2.2595 H   0  0  0  0  0
   16.0364    5.8487   -2.8746 H   0  0  0  0  0
   15.5120    6.9490   -1.6210 H   0  0  0  0  0
   13.9926    8.1159   -3.2943 H   0  0  0  0  0
   14.4721    6.9345   -4.5172 H   0  0  0  0  0
   17.0157    8.9930   -5.3141 H   0  0  0  0  0
   10.8012    6.8497   -0.2601 H   0  0  0  0  0
   10.3537    5.2821    0.3940 H   0  0  0  0  0
    9.7534    5.7982   -1.2163 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  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 37  1  0  0  0
  9 38  1  0  0  0
 10 14  1  0  0  0
 10 11  2  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 26  1  0  0  0
 17 18  2  0  0  0
 17 39  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 21 43  1  0  0  0
 22 23  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 46  1  0  0  0
 26 47  1  0  0  0
 26 48  1  0  0  0
 26 49  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>
CHEMBL211689

>  <PubChem CID>
44412867

>  <Formula>
C21H19F3N2O4

>  <Molecular Weight>
420.388000

>  <IUPAC Name>
3-[4-[5-[4-ethoxy-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]-3-methylphenyl]propanoic acid

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C(C=C(C=C3)CCC(=O)O)C)C(F)(F)F

>  <Isomeric SMILES>
CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=C(C=C(C=C3)CCC(=O)O)C)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H19F3N2O4/c1-3-29-17-8-6-14(11-16(17)21(22,23)24)20-25-19(26-30-20)15-7-4-13(10-12(15)2)5-9-18(27)28/h4,6-8,10-11H,3,5,9H2,1-2H3,(H,27,28)

>  <InChI Key>
BBJJPZVEFXGVBW-UHFFFAOYSA-N

