
 CHEMBL212688

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.2322    0.9574    2.2740 C   0  0  0  0  0
    3.0615    0.3080    1.2164 C   0  0  0  0  0
    3.2219    0.7499   -0.0807 C   0  0  0  0  0
    4.2500   -0.0067   -0.6603 C   0  0  0  0  0
    4.7208   -0.9054    0.2838 C   0  0  0  0  0
    3.8822   -0.8128    1.4074 N   0  0  0  0  0
    3.8321   -1.6982    2.5372 C   0  0  0  0  0
    4.9807   -2.3286    3.0318 C   0  0  0  0  0
    4.8946   -3.2363    4.0932 C   0  0  0  0  0
    3.6648   -3.4996    4.6945 C   0  0  0  0  0
    2.5163   -2.8505    4.2364 C   0  0  0  0  0
    2.5970   -1.9740    3.1464 C   0  0  0  0  0
    1.2344   -3.1106    4.9295 C   0  0  0  0  0
    1.0178   -4.0122    5.7194 O   0  0  0  0  0
    0.2979   -2.1865    4.6515 O   0  0  0  0  0
    5.8424   -1.8344    0.0783 C   0  0  0  0  0
    7.1692   -1.3584   -0.0102 C   0  0  0  0  0
    8.2183   -2.2695   -0.1609 C   0  0  0  0  0
    7.9571   -3.6388   -0.2662 C   0  0  0  0  0
    6.6429   -4.1223   -0.2259 C   0  0  0  0  0
    5.5895   -3.2079   -0.0633 C   0  0  0  0  0
    6.3503   -5.5979   -0.3381 C   0  0  0  0  0
    5.6783   -6.0789    0.7437 F   0  0  0  0  0
    5.5847   -5.8993   -1.4224 F   0  0  0  0  0
    7.4711   -6.3658   -0.4484 F   0  0  0  0  0
    7.3575   -0.0066    0.1339 O   0  0  0  0  0
    8.4574    0.6038   -0.5463 C   0  0  0  0  0
    8.2401    0.7209   -2.0377 C   0  0  0  0  0
    7.1969    1.5137   -2.5390 C   0  0  0  0  0
    6.9989    1.6394   -3.9147 C   0  0  0  0  0
    7.8419    0.9773   -4.8042 C   0  0  0  0  0
    8.8817    0.1866   -4.3188 C   0  0  0  0  0
    9.0807    0.0585   -2.9426 C   0  0  0  0  0
    2.1820    2.0386    2.0994 H   0  0  0  0  0
    2.6556    0.8211    3.2731 H   0  0  0  0  0
    1.2068    0.5770    2.2551 H   0  0  0  0  0
    2.6973    1.5814   -0.5334 H   0  0  0  0  0
    4.6557    0.1120   -1.6570 H   0  0  0  0  0
    5.9668   -2.1084    2.6361 H   0  0  0  0  0
    5.7920   -3.7287    4.4584 H   0  0  0  0  0
    3.6079   -4.1997    5.5264 H   0  0  0  0  0
    1.6768   -1.5496    2.7559 H   0  0  0  0  0
   -0.4606   -2.4408    5.2152 H   0  0  0  0  0
    9.2540   -1.9503   -0.1737 H   0  0  0  0  0
    8.7928   -4.3288   -0.3764 H   0  0  0  0  0
    4.5637   -3.5731   -0.0268 H   0  0  0  0  0
    9.4120    0.1278   -0.2987 H   0  0  0  0  0
    8.5438    1.6220   -0.1462 H   0  0  0  0  0
    6.5312    2.0337   -1.8528 H   0  0  0  0  0
    6.1850    2.2549   -4.2923 H   0  0  0  0  0
    7.6877    1.0762   -5.8763 H   0  0  0  0  0
    9.5387   -0.3304   -5.0132 H   0  0  0  0  0
    9.8981   -0.5624   -2.5843 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 16  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 26  1  0  0  0
 18 19  2  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 46  1  0  0  0
 22 25  1  0  0  0
 22 24  1  0  0  0
 22 23  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 49  1  0  0  0
 30 31  2  0  0  0
 30 50  1  0  0  0
 31 32  1  0  0  0
 31 51  1  0  0  0
 32 33  2  0  0  0
 32 52  1  0  0  0
 33 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL212688

>  <PubChem CID>
44413101

>  <Formula>
C26H20F3NO3

>  <Molecular Weight>
451.445000

>  <IUPAC Name>
3-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C3=C(C=CC(=C3)C(F)(F)F)OCC4=CC=CC=C4

>  <Isomeric SMILES>
CC1=CC=C(N1C2=CC=CC(=C2)C(=O)O)C3=C(C=CC(=C3)C(F)(F)F)OCC4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C26H20F3NO3/c1-17-10-12-23(30(17)21-9-5-8-19(14-21)25(31)32)22-15-20(26(27,28)29)11-13-24(22)33-16-18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,31,32)

>  <InChI Key>
BGHIUMTVMSHYKR-UHFFFAOYSA-N

