
 CHEMBL3663546

 51 55  0  0  0  0  0  0  0  0999 V2000
    1.8986   -6.4734   -0.4272 C   0  0  0  0  0
    1.8215   -5.5489   -1.6623 C   0  0  0  0  0
    1.1234   -4.2988   -1.0978 C   0  0  0  0  0
    2.1320   -3.5475   -0.1768 C   0  0  0  0  0
    2.1813   -4.4897    1.0608 C   0  0  0  0  0
    1.2208   -5.6288    0.6667 C   0  0  0  0  0
    0.2405   -4.8979   -0.1151 N   0  0  0  0  0
   -1.1010   -5.1318   -0.3321 C   0  0  0  0  0
   -1.6511   -4.7687   -1.3673 O   0  0  0  0  0
   -1.9135   -5.7278    0.7732 C   0  0  0  0  0
   -3.0232   -6.5743    0.5471 C   0  0  0  0  0
   -3.7008   -7.0607    1.6837 C   0  0  0  0  0
   -3.3340   -6.7216    2.9842 C   0  0  0  0  0
   -2.2819   -5.8463    3.1920 C   0  0  0  0  0
   -1.5891   -5.3410    2.0929 C   0  0  0  0  0
   -4.7735   -7.8553    1.5394 F   0  0  0  0  0
   -3.5577   -6.9555   -0.7649 C   0  0  0  0  0
   -3.5388   -8.2780   -1.0531 N   0  0  0  0  0
   -4.1719   -8.7538   -2.1726 N   0  0  0  0  0
   -4.8148   -7.8921   -2.9870 C   0  0  0  0  0
   -4.8459   -6.5364   -2.7444 C   0  0  0  0  0
   -4.2128   -6.0590   -1.6033 C   0  0  0  0  0
    1.6060   -2.2399    0.2298 N   0  0  0  0  0
    2.4832   -1.1780    0.3620 C   0  0  0  0  0
    2.0431    0.0042   -0.1119 N   0  0  0  0  0
    2.8656    1.0745    0.0439 C   0  0  0  0  0
    4.1103    0.9968    0.6532 C   0  0  0  0  0
    4.5642   -0.1937    1.1384 N   0  0  0  0  0
    3.7262   -1.2529    0.9874 C   0  0  0  0  0
    4.9556    2.2453    0.7832 C   0  0  0  0  0
    5.2018    2.5935    2.0789 F   0  0  0  0  0
    6.1765    2.1306    0.1855 F   0  0  0  0  0
    4.3807    3.3484    0.2166 F   0  0  0  0  0
    2.9270   -6.7508   -0.1745 H   0  0  0  0  0
    1.3316   -7.3929   -0.6177 H   0  0  0  0  0
    1.2093   -6.0232   -2.4377 H   0  0  0  0  0
    2.8077   -5.3343   -2.0859 H   0  0  0  0  0
    0.6247   -3.6813   -1.8494 H   0  0  0  0  0
    3.1070   -3.4536   -0.6699 H   0  0  0  0  0
    1.8196   -3.9828    1.9639 H   0  0  0  0  0
    3.1967   -4.8503    1.2599 H   0  0  0  0  0
    0.8419   -6.2246    1.4964 H   0  0  0  0  0
   -3.8985   -7.1251    3.8200 H   0  0  0  0  0
   -2.0066   -5.5450    4.1996 H   0  0  0  0  0
   -0.7964   -4.6166    2.2738 H   0  0  0  0  0
   -5.3071   -8.3352   -3.8457 H   0  0  0  0  0
   -5.3620   -5.8605   -3.4186 H   0  0  0  0  0
   -4.2415   -5.0011   -1.3699 H   0  0  0  0  0
    0.8146   -1.9102   -0.3231 H   0  0  0  0  0
    2.4737    2.0105   -0.3444 H   0  0  0  0  0
    4.0893   -2.1836    1.4087 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 44  1  0  0  0
 15 45  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 22  2  0  0  0
 21 47  1  0  0  0
 22 48  1  0  0  0
 23 24  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 29 51  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>
CHEMBL3663546

>  <PubChem CID>
90445449

>  <Formula>
C22H18F4N6O

>  <Molecular Weight>
458.421000

>  <IUPAC Name>
(3-fluoro-2-pyridazin-3-ylphenyl)-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
C1CC2C(CC1N2C(=O)C3=C(C(=CC=C3)F)C4=NN=CC=C4)NC5=NC=C(N=C5)C(F)(F)F

>  <Isomeric SMILES>
C1CC2C(CC1N2C(=O)C3=C(C(=CC=C3)F)C4=NN=CC=C4)NC5=NC=C(N=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C22H18F4N6O/c23-14-4-1-3-13(20(14)15-5-2-8-29-31-15)21(33)32-12-6-7-17(32)16(9-12)30-19-11-27-18(10-28-19)22(24,25)26/h1-5,8,10-12,16-17H,6-7,9H2,(H,28,30)

>  <InChI Key>
AWMNSWGMTOKITQ-UHFFFAOYSA-N

