
 CHEMBL3641741

 42 44  0  0  0  0  0  0  0  0999 V2000
   -3.3287   -0.5192   -1.3383 C   0  0  0  0  0
   -2.9679   -1.9155   -0.8137 C   0  0  0  0  0
   -1.5666   -2.0812   -0.7038 O   0  0  0  0  0
   -0.9805   -1.1088    0.1542 C   0  0  0  0  0
   -1.3328    0.3241   -0.3161 C   0  0  0  0  0
   -2.7835    0.5148   -0.4548 N   0  0  0  0  0
   -1.1801   -1.4448    1.6317 C   0  0  0  0  0
   -0.8655   -2.7389    2.0586 C   0  0  0  0  0
   -0.9827   -3.1034    3.3950 C   0  0  0  0  0
   -1.3677   -2.1653    4.3772 C   0  0  0  0  0
   -1.7111   -0.8678    3.9460 C   0  0  0  0  0
   -1.6255   -0.5111    2.5901 C   0  0  0  0  0
   -1.4808   -2.4916    5.7792 N   0  0  0  0  0
   -1.1061   -3.7343    6.4017 C   0  0  0  0  0
   -1.8065   -4.1617    7.5453 C   0  0  0  0  0
   -1.5062   -5.3899    8.1534 C   0  0  0  0  0
   -0.4926   -6.2112    7.6342 C   0  0  0  0  0
    0.2337   -5.7680    6.5195 C   0  0  0  0  0
   -0.0504   -4.5411    5.9277 C   0  0  0  0  0
   -0.1427   -7.8215    8.4041 S   0  0  0  0  0
   -0.4914   -8.6049    6.9229 F   0  0  0  0  0
   -0.4914   -8.6049    6.9229 F   0  0  0  0  0
    1.5113   -7.7195    7.9765 F   0  0  0  0  0
    0.2076   -7.0452    9.8895 F   0  0  0  0  0
    0.1724   -9.3408    9.1234 F   0  0  0  0  0
   -2.9095   -0.3868   -2.3607 H   0  0  0  0  0
   -4.4329   -0.4157   -1.4080 H   0  0  0  0  0
   -3.3455   -2.6586   -1.5494 H   0  0  0  0  0
   -3.4630   -2.1326    0.1572 H   0  0  0  0  0
    0.1188   -1.1998    0.0130 H   0  0  0  0  0
   -0.8884    1.0922    0.3504 H   0  0  0  0  0
   -0.8722    0.4711   -1.3174 H   0  0  0  0  0
   -3.2704    0.4894    0.4698 H   0  0  0  0  0
   -0.5314   -3.4837    1.3476 H   0  0  0  0  0
   -0.7808   -4.1280    3.6171 H   0  0  0  0  0
   -2.0458   -0.1268    4.6629 H   0  0  0  0  0
   -1.8862    0.4971    2.3081 H   0  0  0  0  0
   -1.9694   -1.8045    6.3755 H   0  0  0  0  0
   -2.6049   -3.5509    7.9516 H   0  0  0  0  0
   -2.0691   -5.7062    9.0221 H   0  0  0  0  0
    1.0242   -6.3713    6.0947 H   0  0  0  0  0
    0.5796   -4.2372    5.1114 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 40  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 42  1  0  0  0
 20 25  1  0  0  0
 20 24  1  0  0  0
 20 23  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3641741

>  <PubChem CID>
86766843

>  <Formula>
C16H17F5N2OS

>  <Molecular Weight>
380.377000

>  <IUPAC Name>
4-[(2R)-morpholin-2-yl]-N-[4-(pentafluoro-$l^{6}-sulfanyl)phenyl]aniline

>  <XlogP>
5.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1COC(CN1)C2=CC=C(C=C2)NC3=CC=C(C=C3)S(F)(F)(F)(F)F

>  <Isomeric SMILES>
C1CO[C@@H](CN1)C2=CC=C(C=C2)NC3=CC=C(C=C3)S(F)(F)(F)(F)F

>  <InChI Std. ID>
InChI=1S/C16H17F5N2OS/c17-25(18,19,20,21)15-7-5-14(6-8-15)23-13-3-1-12(2-4-13)16-11-22-9-10-24-16/h1-8,16,22-23H,9-11H2/t16-/m0/s1

>  <InChI Key>
BKUBRDYQNYRTJY-INIZCTEOSA-N

