
 CHEMBL3663548

 51 55  0  0  0  0  0  0  0  0999 V2000
   -1.9668   -3.0293   -1.8386 C   0  0  0  0  0
   -0.8208   -2.4382   -2.6908 C   0  0  0  0  0
    0.1173   -1.8528   -1.6241 C   0  0  0  0  0
    0.8467   -3.0113   -0.8872 C   0  0  0  0  0
   -0.3185   -3.6278   -0.0587 C   0  0  0  0  0
   -1.5144   -2.7121   -0.3998 C   0  0  0  0  0
   -0.8416   -1.4470   -0.6069 N   0  0  0  0  0
   -1.2357   -0.1493   -0.4273 C   0  0  0  0  0
   -0.6437    0.7837   -0.9752 O   0  0  0  0  0
   -2.3877    0.1995    0.4418 C   0  0  0  0  0
   -2.4993   -0.1368    1.8089 C   0  0  0  0  0
   -3.5826    0.4382    2.5103 C   0  0  0  0  0
   -4.5081    1.2931    1.9137 C   0  0  0  0  0
   -4.3853    1.6045    0.5688 C   0  0  0  0  0
   -3.3287    1.0635   -0.1608 C   0  0  0  0  0
   -3.7353    0.1913    3.8217 F   0  0  0  0  0
   -1.5623   -1.0011    2.5501 C   0  0  0  0  0
   -2.0247   -2.0603    3.3321 C   0  0  0  0  0
   -1.2220   -2.8894    4.0361 N   0  0  0  0  0
    0.1151   -2.6945    4.0023 N   0  0  0  0  0
    0.6128   -1.6745    3.2749 C   0  0  0  0  0
   -0.1829   -0.8068    2.5471 C   0  0  0  0  0
    1.8567   -2.4410    0.0243 N   0  0  0  0  0
    3.1981   -2.7222   -0.2565 C   0  0  0  0  0
    3.5403   -3.8165   -0.9653 N   0  0  0  0  0
    4.8683   -4.0844   -1.0887 C   0  0  0  0  0
    5.8640   -3.2899   -0.5380 C   0  0  0  0  0
    5.5354   -2.1785    0.1775 N   0  0  0  0  0
    4.2059   -1.9395    0.3160 C   0  0  0  0  0
    7.3160   -3.6592   -0.7468 C   0  0  0  0  0
    7.9845   -2.7659   -1.5316 F   0  0  0  0  0
    8.0253   -3.7444    0.4147 F   0  0  0  0  0
    7.4816   -4.8700   -1.3597 F   0  0  0  0  0
   -2.1099   -4.0994   -2.0184 H   0  0  0  0  0
   -2.9034   -2.5116   -2.0751 H   0  0  0  0  0
   -1.2157   -1.6457   -3.3373 H   0  0  0  0  0
   -0.3337   -3.1871   -3.3222 H   0  0  0  0  0
    0.7662   -1.0522   -1.9884 H   0  0  0  0  0
    1.2531   -3.7427   -1.5935 H   0  0  0  0  0
   -0.1000   -3.6102    1.0137 H   0  0  0  0  0
   -0.5075   -4.6687   -0.3435 H   0  0  0  0  0
   -2.3285   -2.7117    0.3243 H   0  0  0  0  0
   -5.3045    1.7227    2.5144 H   0  0  0  0  0
   -5.0883    2.2856    0.0954 H   0  0  0  0  0
   -3.2126    1.3447   -1.2084 H   0  0  0  0  0
   -3.0824   -2.2881    3.4243 H   0  0  0  0  0
    1.6927   -1.5818    3.2926 H   0  0  0  0  0
    0.2776    0.0019    1.9898 H   0  0  0  0  0
    1.7083   -1.4400    0.1318 H   0  0  0  0  0
    5.0999   -4.9846   -1.6520 H   0  0  0  0  0
    3.9619   -1.0687    0.9159 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
 18 46  1  0  0  0
 19 20  2  0  0  0
 20 21  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>
CHEMBL3663548

>  <PubChem CID>
90445426

>  <Formula>
C22H18F4N6O

>  <Molecular Weight>
458.421000

>  <IUPAC Name>
(3-fluoro-2-pyridazin-4-ylphenyl)-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

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

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

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

>  <InChI Key>
AUBYKQWSRFEVBM-UHFFFAOYSA-N

