
 CHEMBL322465

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.1573    3.8358    1.1272 C   0  0  0  0  0
    3.2352    2.4515    0.9985 C   0  0  0  0  0
    2.8030    1.8362   -0.1801 C   0  0  0  0  0
    2.2481    2.6025   -1.2105 C   0  0  0  0  0
    2.1692    3.9910   -1.0828 C   0  0  0  0  0
    2.6250    4.6010    0.0887 C   0  0  0  0  0
    1.6742    4.8572   -2.0225 O   0  0  0  0  0
    1.2566    4.2951   -3.2684 C   0  0  0  0  0
    0.6642    5.3522   -4.1852 C   0  0  0  0  0
    1.6217    5.9644   -4.9201 F   0  0  0  0  0
   -0.2063    4.7819   -5.0596 F   0  0  0  0  0
   -0.0142    6.3044   -3.5129 F   0  0  0  0  0
    2.8324    0.3929   -0.3366 N   0  0  0  0  0
    4.1604   -0.2187   -0.0071 C   0  0  0  0  0
    4.5316   -1.4285   -0.8161 C   0  0  0  0  0
    4.2954   -1.4991   -2.1839 C   0  0  0  0  0
    4.6173   -2.5613   -2.9540 N   0  0  0  0  0
    5.2551   -3.5859   -2.3475 C   0  0  0  0  0
    5.5770   -3.5978   -1.0013 C   0  0  0  0  0
    5.2078   -2.5031   -0.2271 C   0  0  0  0  0
    1.4445   -0.3695    0.3626 S   0  0  0  0  0
    1.8213   -0.8223    1.6849 O   0  0  0  0  0
    0.3063    0.5007    0.1494 O   0  0  0  0  0
    1.2366   -1.7672   -0.6950 C   0  0  0  0  0
   -0.0578   -2.4212   -0.3609 C   0  0  0  0  0
   -1.1276   -1.6892   -0.7281 F   0  0  0  0  0
   -0.1458   -3.5928   -1.0462 F   0  0  0  0  0
   -0.1759   -2.7344    0.9421 F   0  0  0  0  0
    3.4995    4.3213    2.0384 H   0  0  0  0  0
    3.6266    1.8668    1.8263 H   0  0  0  0  0
    1.8774    2.0866   -2.0874 H   0  0  0  0  0
    2.5554    5.6801    0.1983 H   0  0  0  0  0
    0.4912    3.5290   -3.0917 H   0  0  0  0  0
    2.1239    3.8370   -3.7706 H   0  0  0  0  0
    4.2075   -0.4450    1.0649 H   0  0  0  0  0
    4.9553    0.5175   -0.1908 H   0  0  0  0  0
    3.8110   -0.6846   -2.7190 H   0  0  0  0  0
    5.5164   -4.4196   -2.9931 H   0  0  0  0  0
    6.1079   -4.4392   -0.5665 H   0  0  0  0  0
    5.4578   -2.4916    0.8323 H   0  0  0  0  0
    2.0563   -2.4678   -0.5184 H   0  0  0  0  0
    1.2383   -1.4247   -1.7347 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  2  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 12  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
 13 21  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 37  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 25  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL322465

>  <PubChem CID>
44335501

>  <Formula>
C16H14F6N2O3S

>  <Molecular Weight>
428.349000

>  <IUPAC Name>
2,2,2-trifluoro-N-(pyridin-3-ylmethyl)-N-[3-(2,2,2-trifluoroethoxy)phenyl]ethanesulfonamide

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
C1=CC(=CC(=C1)OCC(F)(F)F)N(CC2=CN=CC=C2)S(=O)(=O)CC(F)(F)F

>  <Isomeric SMILES>
C1=CC(=CC(=C1)OCC(F)(F)F)N(CC2=CN=CC=C2)S(=O)(=O)CC(F)(F)F

>  <InChI Std. ID>
InChI=1S/C16H14F6N2O3S/c17-15(18,19)10-27-14-5-1-4-13(7-14)24(9-12-3-2-6-23-8-12)28(25,26)11-16(20,21)22/h1-8H,9-11H2

>  <InChI Key>
ALOZKWJMOSIUDQ-UHFFFAOYSA-N

