
 CHEMBL3663519

 53 57  0  0  0  0  0  0  0  0999 V2000
    8.1462   -2.1977    2.2249 C   0  0  0  0  0
    7.1572   -1.3361    1.5010 C   0  0  0  0  0
    6.1355   -1.9554    0.8736 N   0  0  0  0  0
    5.2425   -1.1868    0.1656 C   0  0  0  0  0
    5.3090    0.2057    0.0903 C   0  0  0  0  0
    6.3817    0.8043    0.7802 C   0  0  0  0  0
    7.3100    0.0402    1.4830 C   0  0  0  0  0
    4.3558    1.0503   -0.6276 C   0  0  0  0  0
    4.8627    2.1318   -1.2618 N   0  0  0  0  0
    3.9785    2.9597   -1.8452 C   0  0  0  0  0
    2.6207    2.7644   -1.8025 C   0  0  0  0  0
    2.2044    1.6557   -1.1025 C   0  0  0  0  0
    3.0414    0.8009   -0.4815 N   0  0  0  0  0
    4.2903   -1.9962   -0.6740 C   0  0  0  0  0
    4.0282   -1.6479   -1.8243 O   0  0  0  0  0
    3.8319   -3.1940   -0.1498 N   0  0  0  0  0
    3.4771   -3.4838    1.2245 C   0  0  0  0  0
    1.9705   -3.1537    1.2040 C   0  0  0  0  0
    1.5577   -3.5602   -0.2305 C   0  0  0  0  0
    2.8860   -4.0593   -0.8274 C   0  0  0  0  0
    3.2335   -5.4358   -0.1873 C   0  0  0  0  0
    3.6335   -5.0158    1.2573 C   0  0  0  0  0
    4.3619   -6.0308   -0.8956 N   0  0  0  0  0
    4.7589   -7.2986   -0.5294 C   0  0  0  0  0
    3.8647   -8.1988   -0.0940 N   0  0  0  0  0
    4.3232   -9.4364    0.1883 C   0  0  0  0  0
    5.6398   -9.8072    0.0688 C   0  0  0  0  0
    6.4801   -8.8092   -0.3591 C   0  0  0  0  0
    6.0654   -7.5623   -0.6596 N   0  0  0  0  0
    6.1339  -11.1719    0.3709 C   0  0  0  0  0
    6.7493  -11.7547   -0.6942 F   0  0  0  0  0
    7.0478  -11.1849    1.3797 F   0  0  0  0  0
    5.1512  -12.0351    0.7499 F   0  0  0  0  0
    7.9974   -3.2529    1.9744 H   0  0  0  0  0
    8.0303   -2.0767    3.3058 H   0  0  0  0  0
    9.1679   -1.9264    1.9395 H   0  0  0  0  0
    6.5007    1.8873    0.7578 H   0  0  0  0  0
    8.1399    0.5202    1.9918 H   0  0  0  0  0
    4.4105    3.8123   -2.3610 H   0  0  0  0  0
    1.9274    3.4392   -2.2838 H   0  0  0  0  0
    1.1486    1.4166   -1.0142 H   0  0  0  0  0
    4.0294   -2.9462    1.9957 H   0  0  0  0  0
    1.4027   -3.6907    1.9701 H   0  0  0  0  0
    1.8054   -2.0789    1.3424 H   0  0  0  0  0
    1.1930   -2.6791   -0.7710 H   0  0  0  0  0
    0.7714   -4.3210   -0.2417 H   0  0  0  0  0
    2.9370   -4.0209   -1.9182 H   0  0  0  0  0
    2.3624   -6.1017   -0.2046 H   0  0  0  0  0
    4.6702   -5.2860    1.4892 H   0  0  0  0  0
    2.9863   -5.4820    2.0081 H   0  0  0  0  0
    5.1865   -5.4388   -0.9498 H   0  0  0  0  0
    3.5599  -10.1379    0.5183 H   0  0  0  0  0
    7.5470   -8.9770   -0.4873 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 14  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 41  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 20  1  0  0  0
 16 17  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 23  1  0  0  0
 21 48  1  0  0  0
 22 49  1  0  0  0
 22 50  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 29  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 53  1  0  0  0
 30 33  1  0  0  0
 30 32  1  0  0  0
 30 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663519

>  <PubChem CID>
90412756

>  <Formula>
C22H20F3N7O

>  <Molecular Weight>
455.445000

>  <IUPAC Name>
(6-methyl-3-pyrimidin-2-ylpyridin-2-yl)-[3-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=NC(=C(C=C1)C2=NC=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC=C(C=N5)C(F)(F)F

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)C2=NC=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC=C(C=N5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H20F3N7O/c1-12-3-5-15(19-26-7-2-8-27-19)18(30-12)20(33)32-14-4-6-17(32)16(9-14)31-21-28-10-13(11-29-21)22(23,24)25/h2-3,5,7-8,10-11,14,16-17H,4,6,9H2,1H3,(H,28,29,31)

>  <InChI Key>
BFAVQUPTEKLHRJ-UHFFFAOYSA-N

