
 CHEMBL593625

 50 51  0  0  0  0  0  0  0  0999 V2000
    1.3568    3.0689    0.3926 C   0  0  0  0  0
    2.1536    1.8103    0.1495 C   0  0  0  0  0
    3.3000    1.8916   -0.6651 C   0  0  0  0  0
    4.1161    0.7783   -0.8917 C   0  0  0  0  0
    3.7445   -0.4424   -0.3419 C   0  0  0  0  0
    2.6084   -0.5478    0.4774 C   0  0  0  0  0
    1.8113    0.5828    0.7673 C   0  0  0  0  0
    0.6046    0.5343    1.6710 C   0  0  0  0  0
    2.2936   -2.1561    1.2000 S   0  0  0  0  0
    3.2179   -3.1202    0.6342 O   0  0  0  0  0
    2.2048   -1.9745    2.6310 O   0  0  0  0  0
    0.7394   -2.5442    0.5875 N   0  0  0  0  0
   -0.0195   -3.4793    1.4776 C   0  0  0  0  0
   -1.4206   -3.7137    0.9053 C   0  0  0  0  0
   -1.3542   -4.2644   -0.4168 O   0  0  0  0  0
   -0.6723   -3.3607   -1.2990 C   0  0  0  0  0
    0.7555   -3.0743   -0.8195 C   0  0  0  0  0
    5.2965    0.9801   -1.6442 N   0  0  0  0  0
    6.3508    0.0897   -1.8086 C   0  0  0  0  0
    6.3415   -1.0680   -1.3936 O   0  0  0  0  0
    7.5766    0.5996   -2.5452 C   0  0  0  0  0
    8.7456   -0.3918   -2.4045 C   0  0  0  0  0
    7.2355    0.8201   -3.9854 C   0  0  0  0  0
    8.0772    1.6913   -4.5834 F   0  0  0  0  0
    7.3014   -0.3274   -4.6996 F   0  0  0  0  0
    5.9915    1.3211   -4.1551 F   0  0  0  0  0
    7.9695    1.9159   -1.9557 C   0  0  0  0  0
    8.1788    1.8192   -0.6226 F   0  0  0  0  0
    9.1165    2.3900   -2.4893 F   0  0  0  0  0
    7.0207    2.8644   -2.1422 F   0  0  0  0  0
    0.2849    2.8865    0.2500 H   0  0  0  0  0
    1.6382    3.8679   -0.3030 H   0  0  0  0  0
    1.5323    3.4346    1.4106 H   0  0  0  0  0
    3.5682    2.8573   -1.0936 H   0  0  0  0  0
    4.3351   -1.3344   -0.5215 H   0  0  0  0  0
    0.5794    1.4115    2.3270 H   0  0  0  0  0
    0.5842   -0.3191    2.3462 H   0  0  0  0  0
   -0.3091    0.5115    1.0704 H   0  0  0  0  0
   -0.1227   -3.0399    2.4752 H   0  0  0  0  0
    0.5214   -4.4297    1.5500 H   0  0  0  0  0
   -1.9654   -4.4235    1.5356 H   0  0  0  0  0
   -1.9975   -2.7814    0.8750 H   0  0  0  0  0
   -0.6418   -3.8309   -2.2880 H   0  0  0  0  0
   -1.2554   -2.4361   -1.3839 H   0  0  0  0  0
    1.3248   -4.0111   -0.8425 H   0  0  0  0  0
    1.2254   -2.3496   -1.4905 H   0  0  0  0  0
    5.3948    1.9222   -2.0186 H   0  0  0  0  0
    9.0201   -0.5326   -1.3520 H   0  0  0  0  0
    9.6340   -0.0497   -2.9435 H   0  0  0  0  0
    8.4805   -1.3804   -2.7982 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 35  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  8 38  1  0  0  0
  9 12  1  0  0  0
  9 11  2  0  0  0
  9 10  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 16 44  1  0  0  0
 17 45  1  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 27  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 26  1  0  0  0
 23 25  1  0  0  0
 23 24  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>
CHEMBL593625

>  <PubChem CID>
46227721

>  <Formula>
C17H20F6N2O4S

>  <Molecular Weight>
462.407000

>  <IUPAC Name>
N-(3,4-dimethyl-5-morpholin-4-ylsulfonylphenyl)-3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1=CC(=CC(=C1C)S(=O)(=O)N2CCOCC2)NC(=O)C(C)(C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
CC1=CC(=CC(=C1C)S(=O)(=O)N2CCOCC2)NC(=O)C(C)(C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C17H20F6N2O4S/c1-10-8-12(24-14(26)15(3,16(18,19)20)17(21,22)23)9-13(11(10)2)30(27,28)25-4-6-29-7-5-25/h8-9H,4-7H2,1-3H3,(H,24,26)

>  <InChI Key>
GOJRXPJKDWGTKN-UHFFFAOYSA-N

