
 CHEMBL3663529

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.1080   -0.6466    4.1486 C   0  0  0  0  0
    1.2263   -1.5140    3.6293 C   0  0  0  0  0
    2.5046   -1.3004    4.1823 C   0  0  0  0  0
    3.6048   -2.0492    3.7779 C   0  0  0  0  0
    3.4543   -3.0053    2.7810 C   0  0  0  0  0
    2.1930   -3.2544    2.2087 C   0  0  0  0  0
    1.0650   -2.5264    2.6460 C   0  0  0  0  0
   -0.2167   -2.8555    2.1156 N   0  0  0  0  0
   -0.5444   -4.1404    1.7798 N   0  0  0  0  0
   -1.8126   -4.0166    1.3805 C   0  0  0  0  0
   -2.2397   -2.7025    1.5578 C   0  0  0  0  0
   -1.2557   -1.9710    2.0801 N   0  0  0  0  0
    2.1979   -4.0390    0.9413 C   0  0  0  0  0
    1.6767   -3.5432   -0.0551 O   0  0  0  0  0
    2.9491   -5.1869    0.9005 N   0  0  0  0  0
    3.2069   -6.1874    1.9131 C   0  0  0  0  0
    2.2162   -7.2866    1.4878 C   0  0  0  0  0
    2.2055   -7.1525   -0.0529 C   0  0  0  0  0
    3.1707   -5.9800   -0.2941 C   0  0  0  0  0
    4.6277   -6.4602   -0.0376 C   0  0  0  0  0
    4.6265   -6.6417    1.5138 C   0  0  0  0  0
    5.5611   -5.3939   -0.4141 N   0  0  0  0  0
    6.5082   -5.5951   -1.4044 C   0  0  0  0  0
    6.5790   -6.7669   -2.0663 N   0  0  0  0  0
    7.4800   -6.8476   -3.0817 C   0  0  0  0  0
    8.3072   -5.7979   -3.4573 C   0  0  0  0  0
    8.2468   -4.6074   -2.7992 N   0  0  0  0  0
    7.3332   -4.5366   -1.7971 C   0  0  0  0  0
    9.2702   -5.9801   -4.6088 C   0  0  0  0  0
    9.0630   -5.0981   -5.6281 F   0  0  0  0  0
   10.5760   -5.8331   -4.2432 F   0  0  0  0  0
    9.1955   -7.2182   -5.1838 F   0  0  0  0  0
   -0.2596    0.0187    3.3612 H   0  0  0  0  0
    0.4486   -0.0024    4.9675 H   0  0  0  0  0
   -0.7047   -1.2581    4.5518 H   0  0  0  0  0
    2.6522   -0.5322    4.9404 H   0  0  0  0  0
    4.5842   -1.8546    4.2052 H   0  0  0  0  0
    4.3393   -3.5124    2.4055 H   0  0  0  0  0
   -2.3496   -4.8736    1.0034 H   0  0  0  0  0
   -3.2010   -2.2510    1.3546 H   0  0  0  0  0
    3.0914   -5.8632    2.9477 H   0  0  0  0  0
    2.5172   -8.2860    1.8175 H   0  0  0  0  0
    1.2138   -7.0820    1.8810 H   0  0  0  0  0
    1.1936   -6.9023   -0.3917 H   0  0  0  0  0
    2.5196   -8.0722   -0.5560 H   0  0  0  0  0
    3.0128   -5.4447   -1.2336 H   0  0  0  0  0
    4.8346   -7.4117   -0.5385 H   0  0  0  0  0
    5.3827   -6.0150    2.0006 H   0  0  0  0  0
    4.8206   -7.6809    1.8000 H   0  0  0  0  0
    5.8580   -4.7869    0.3387 H   0  0  0  0  0
    7.5036   -7.8062   -3.5919 H   0  0  0  0  0
    7.2666   -3.5702   -1.3074 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  2  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 40  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 18 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 47  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 28 52  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663529

>  <PubChem CID>
90445447

>  <Formula>
C21H20F3N7O

>  <Molecular Weight>
443.434000

>  <IUPAC Name>
[3-methyl-2-(triazol-2-yl)phenyl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=CC=CC(=C1N2N=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC=C(N=C5)C(F)(F)F

>  <Isomeric SMILES>
CC1=CC=CC(=C1N2N=CC=N2)C(=O)N3C4CCC3C(C4)NC5=NC=C(N=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H20F3N7O/c1-12-3-2-4-14(19(12)31-27-7-8-28-31)20(32)30-13-5-6-16(30)15(9-13)29-18-11-25-17(10-26-18)21(22,23)24/h2-4,7-8,10-11,13,15-16H,5-6,9H2,1H3,(H,26,29)

>  <InChI Key>
FUWWGWDGZGAMFS-UHFFFAOYSA-N

