
 CHEMBL388031

 53 55  0  0  0  0  0  0  0  0999 V2000
    0.9037    1.2853    0.0322 C   0  0  0  0  0
   -0.6112    1.2766    0.3044 C   0  0  0  0  0
   -1.3670    0.0000   -0.2160 C   0  0  0  0  0
   -0.5887   -1.2320    0.3559 C   0  0  0  0  0
    0.9275   -1.2159    0.0965 C   0  0  0  0  0
    1.6310    0.0551    0.5872 C   0  0  0  0  0
    1.7394    0.1368    2.1212 C   0  0  0  0  0
    2.4907   -0.9980    2.6618 N   0  0  0  0  0
    3.8164   -0.7104    3.0971 C   0  0  0  0  0
    4.4978   -1.7406    3.7861 C   0  0  0  0  0
    5.7423   -1.4689    4.3496 C   0  0  0  0  0
    6.2903   -0.2015    4.1940 C   0  0  0  0  0
    5.5751    0.7384    3.4701 C   0  0  0  0  0
    4.3597    0.5098    2.9185 N   0  0  0  0  0
    3.8905   -3.0156    3.8387 N   0  0  0  0  0
    4.1374   -3.9944    4.7793 C   0  0  0  0  0
    4.7700   -3.8410    5.8212 O   0  0  0  0  0
    3.4878   -5.3036    4.4526 C   0  0  0  0  0
    4.5430   -6.3772    4.4303 C   0  0  0  0  0
    4.5226   -7.1141    5.5626 F   0  0  0  0  0
    4.2964   -7.2283    3.4006 F   0  0  0  0  0
    5.7947   -5.9103    4.2487 F   0  0  0  0  0
   -1.2283   -0.0001   -1.6533 C   0  0  0  0  0
   -1.1178   -0.0002   -2.7990 N   0  0  0  0  0
   -2.8515    0.0084    0.2061 C   0  0  0  0  0
   -3.6075   -1.1749    0.2925 C   0  0  0  0  0
   -4.9399   -1.1664    0.7077 C   0  0  0  0  0
   -5.5796    0.0215    1.0243 C   0  0  0  0  0
   -4.8780    1.2152    0.9096 C   0  0  0  0  0
   -3.5367    1.2088    0.5007 C   0  0  0  0  0
   -5.6159   -2.3195    0.8073 F   0  0  0  0  0
   -3.0664   -2.3575   -0.0277 F   0  0  0  0  0
    1.0774    1.3434   -1.0500 H   0  0  0  0  0
    1.3391    2.2010    0.4508 H   0  0  0  0  0
   -1.0129    2.1823   -0.1696 H   0  0  0  0  0
   -0.7777    1.3904    1.3836 H   0  0  0  0  0
   -0.7666   -1.3118    1.4361 H   0  0  0  0  0
   -0.9506   -2.1658   -0.0885 H   0  0  0  0  0
    1.3783   -2.1068    0.5491 H   0  0  0  0  0
    1.1038   -1.3185   -0.9824 H   0  0  0  0  0
    2.6518    0.0523    0.1807 H   0  0  0  0  0
    0.7364    0.0997    2.5623 H   0  0  0  0  0
    2.1457    1.1090    2.4246 H   0  0  0  0  0
    2.0177   -1.3438    3.4955 H   0  0  0  0  0
    6.3064   -2.2283    4.8834 H   0  0  0  0  0
    7.2586    0.0419    4.6170 H   0  0  0  0  0
    5.9692    1.7396    3.3174 H   0  0  0  0  0
    3.1380   -3.1344    3.1630 H   0  0  0  0  0
    2.9736   -5.2581    3.4867 H   0  0  0  0  0
    2.7272   -5.5146    5.2135 H   0  0  0  0  0
   -6.6164    0.0092    1.3448 H   0  0  0  0  0
   -5.3719    2.1585    1.1352 H   0  0  0  0  0
   -3.0503    2.1786    0.4188 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 11 12  2  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 14  2  0  0  0
 13 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 18 50  1  0  0  0
 19 22  1  0  0  0
 19 21  1  0  0  0
 19 20  1  0  0  0
 23 24  3  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 51  1  0  0  0
 29 30  2  0  0  0
 29 52  1  0  0  0
 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL388031

>  <PubChem CID>
44430686

>  <Formula>
C22H21F5N4O

>  <Molecular Weight>
452.429000

>  <IUPAC Name>
N-[2-[[4-cyano-4-(2,3-difluorophenyl)cyclohexyl]methylamino]pyridin-3-yl]-3,3,3-trifluoropropanamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1CC(CCC1CNC2=C(C=CC=N2)NC(=O)CC(F)(F)F)(C#N)C3=C(C(=CC=C3)F)F

>  <Isomeric SMILES>
C1CC(CCC1CNC2=C(C=CC=N2)NC(=O)CC(F)(F)F)(C#N)C3=C(C(=CC=C3)F)F

>  <InChI Std. ID>
InChI=1S/C22H21F5N4O/c23-16-4-1-3-15(19(16)24)21(13-28)8-6-14(7-9-21)12-30-20-17(5-2-10-29-20)31-18(32)11-22(25,26)27/h1-5,10,14H,6-9,11-12H2,(H,29,30)(H,31,32)

>  <InChI Key>
BUYHJEVHIOXVSP-UHFFFAOYSA-N

