
 ML290

 56 58  0  0  0  0  0  0  0  0999 V2000
    8.5827   -3.4362    1.6455 C   0  0  0  0  0
    7.9254   -3.7277    2.9901 C   0  0  0  0  0
    8.6314   -3.0115    4.1377 C   0  0  0  0  0
    6.4939   -3.6394    2.9333 O   0  0  0  0  0
    5.7869   -2.4795    2.7964 C   0  0  0  0  0
    6.0354   -1.3658    3.6093 C   0  0  0  0  0
    5.2100   -0.2403    3.5814 C   0  0  0  0  0
    4.0932   -0.2193    2.7613 C   0  0  0  0  0
    3.8049   -1.3250    1.9608 C   0  0  0  0  0
    4.6465   -2.4593    1.9532 C   0  0  0  0  0
    4.2680   -3.6439    1.0986 C   0  0  0  0  0
    4.5916   -4.7756    1.4413 O   0  0  0  0  0
    3.5132   -3.3604   -0.0380 N   0  0  0  0  0
    3.0235   -4.2645   -1.0229 C   0  0  0  0  0
    3.4756   -5.5848   -1.1061 C   0  0  0  0  0
    3.0333   -6.4392   -2.1195 C   0  0  0  0  0
    2.1262   -5.9903   -3.0723 C   0  0  0  0  0
    1.6445   -4.6854   -3.0057 C   0  0  0  0  0
    2.0713   -3.8221   -1.9789 C   0  0  0  0  0
    1.5146   -2.4331   -1.9164 C   0  0  0  0  0
    2.2272   -1.5485   -1.4615 O   0  0  0  0  0
    0.1911   -2.2883   -2.3176 N   0  0  0  0  0
   -0.5328   -1.0759   -2.3531 C   0  0  0  0  0
    0.0711    0.1776   -2.2697 C   0  0  0  0  0
   -0.7100    1.3389   -2.2397 C   0  0  0  0  0
   -2.1062    1.2601   -2.2963 C   0  0  0  0  0
   -2.7127    0.0120   -2.4280 C   0  0  0  0  0
   -1.9308   -1.1486   -2.4646 C   0  0  0  0  0
    0.0794    2.9220   -2.0056 S   0  0  0  0  0
   -0.8634    3.7181   -1.2358 O   0  0  0  0  0
    1.3919    2.6472   -1.4385 O   0  0  0  0  0
    0.2319    3.5678   -3.7062 C   0  0  0  0  0
   -0.4929    4.7070   -3.8964 F   0  0  0  0  0
    1.5191    3.8731   -4.0403 F   0  0  0  0  0
   -0.2044    2.6823   -4.6506 F   0  0  0  0  0
    8.2133   -4.1339    0.8840 H   0  0  0  0  0
    9.6704   -3.5509    1.7096 H   0  0  0  0  0
    8.3576   -2.4244    1.2968 H   0  0  0  0  0
    8.1001   -4.7942    3.1819 H   0  0  0  0  0
    8.7919   -1.9517    3.9146 H   0  0  0  0  0
    9.6254   -3.4411    4.3037 H   0  0  0  0  0
    8.0652   -3.0970    5.0708 H   0  0  0  0  0
    6.8283   -1.3594    4.3436 H   0  0  0  0  0
    5.4200    0.6009    4.2373 H   0  0  0  0  0
    3.4271    0.6406    2.7647 H   0  0  0  0  0
    2.8847   -1.2900    1.3858 H   0  0  0  0  0
    3.2721   -2.3873   -0.2295 H   0  0  0  0  0
    4.2124   -5.9755   -0.4077 H   0  0  0  0  0
    3.4205   -7.4547   -2.1687 H   0  0  0  0  0
    1.8058   -6.6547   -3.8718 H   0  0  0  0  0
    0.9605   -4.3461   -3.7798 H   0  0  0  0  0
   -0.3499   -3.1346   -2.4429 H   0  0  0  0  0
    1.1513    0.2733   -2.2165 H   0  0  0  0  0
   -2.7248    2.1529   -2.2248 H   0  0  0  0  0
   -3.7967   -0.0628   -2.4730 H   0  0  0  0  0
   -2.4341   -2.1094   -2.5412 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 10  1  0  0  0
  6  7  1  0  0  0
  6 43  1  0  0  0
  7  8  2  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 17  2  0  0  0
 16 49  1  0  0  0
 17 18  1  0  0  0
 17 50  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 23  1  0  0  0
 22 52  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 53  1  0  0  0
 25 26  2  0  0  0
 25 29  1  0  0  0
 26 27  1  0  0  0
 26 54  1  0  0  0
 27 28  2  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 32  1  0  0  0
 29 31  2  0  0  0
 29 30  2  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
M  END

>  <Chemical Name>
ML290

>  <PubChem CID>
56593349

>  <Formula>
C24H21F3N2O5S

>  <Molecular Weight>
506.496000

>  <IUPAC Name>
2-[(2-propan-2-yloxybenzoyl)amino]-N-[3-(trifluoromethylsulfonyl)phenyl]benzamide

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

>  <Isomeric SMILES>
CC(C)OC1=CC=CC=C1C(=O)NC2=CC=CC=C2C(=O)NC3=CC(=CC=C3)S(=O)(=O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C24H21F3N2O5S/c1-15(2)34-21-13-6-4-11-19(21)23(31)29-20-12-5-3-10-18(20)22(30)28-16-8-7-9-17(14-16)35(32,33)24(25,26)27/h3-15H,1-2H3,(H,28,30)(H,29,31)

>  <InChI Key>
RSYHJSDOGMSLDH-UHFFFAOYSA-N

