
 CHEMBL3663420

 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.6966   -2.1712   -0.2499 C   0  0  0  0  0
   -0.5785   -0.8982   -1.1232 C   0  0  0  0  0
    0.3010    0.0141   -0.2498 C   0  0  0  0  0
    1.7316   -0.5833   -0.2380 C   0  0  0  0  0
    1.5781   -1.7912    0.7254 C   0  0  0  0  0
    0.0725   -1.7794    1.0289 C   0  0  0  0  0
   -0.1611   -0.3504    1.0739 N   0  0  0  0  0
   -1.2022    0.2863    1.7201 C   0  0  0  0  0
   -1.7663    1.2862    1.2907 O   0  0  0  0  0
   -1.4850   -0.1520    3.1145 C   0  0  0  0  0
   -2.7789   -0.2713    3.6521 C   0  0  0  0  0
   -2.9351   -0.3995    5.0469 C   0  0  0  0  0
   -1.8190   -0.4518    5.8737 C   0  0  0  0  0
   -0.5376   -0.3655    5.3515 C   0  0  0  0  0
   -0.3712   -0.2004    3.9780 C   0  0  0  0  0
   -1.9826   -0.5889    7.1955 F   0  0  0  0  0
   -3.9448   -0.3118    2.8463 N   0  0  0  0  0
   -3.9344   -0.6926    1.5389 N   0  0  0  0  0
   -5.2271   -0.6529    1.2192 C   0  0  0  0  0
   -5.9879   -0.3288    2.3419 C   0  0  0  0  0
   -5.1872   -0.1643    3.3969 N   0  0  0  0  0
    2.7971    0.4097    0.2326 C   0  0  0  0  0
    2.8958    1.4294   -0.7645 O   0  0  0  0  0
    4.1717    1.8712   -1.0338 C   0  0  0  0  0
    5.1866    1.5731   -0.1971 N   0  0  0  0  0
    6.4143    2.0265   -0.5599 C   0  0  0  0  0
    6.6544    2.7572   -1.7121 C   0  0  0  0  0
    5.5912    3.0643   -2.5446 C   0  0  0  0  0
    4.3191    2.6185   -2.1952 C   0  0  0  0  0
    7.8925    3.1595   -2.0215 F   0  0  0  0  0
   -0.2748   -3.0522   -0.7443 H   0  0  0  0  0
   -1.7515   -2.3692   -0.0327 H   0  0  0  0  0
   -1.5706   -0.4586   -1.2715 H   0  0  0  0  0
   -0.1426   -1.1009   -2.1062 H   0  0  0  0  0
    0.2202    1.0777   -0.4854 H   0  0  0  0  0
    2.0074   -0.9221   -1.2450 H   0  0  0  0  0
    2.1521   -1.6352    1.6466 H   0  0  0  0  0
    1.9116   -2.7283    0.2680 H   0  0  0  0  0
   -0.2273   -2.3398    1.9152 H   0  0  0  0  0
   -3.9179   -0.4840    5.5063 H   0  0  0  0  0
    0.3194   -0.3912    6.0168 H   0  0  0  0  0
    0.6339   -0.0550    3.5835 H   0  0  0  0  0
   -5.5464   -0.8705    0.2110 H   0  0  0  0  0
   -7.0545   -0.2224    2.4518 H   0  0  0  0  0
    3.7328   -0.1469    0.3700 H   0  0  0  0  0
    2.5237    0.8756    1.1863 H   0  0  0  0  0
    7.2299    1.7770    0.1125 H   0  0  0  0  0
    5.7529    3.6359   -3.4511 H   0  0  0  0  0
    3.4592    2.8335   -2.8206 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  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 40  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 43  1  0  0  0
 20 21  2  0  0  0
 20 44  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 24  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 47  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663420

>  <PubChem CID>
90413888

>  <Formula>
C21H19F2N5O2

>  <Molecular Weight>
411.413000

>  <IUPAC Name>
[3-[(5-fluoropyridin-2-yl)oxymethyl]-7-azabicyclo[2.2.1]heptan-7-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CC2C(CC1N2C(=O)C3=C(C=C(C=C3)F)N4N=CC=N4)COC5=NC=C(C=C5)F

>  <Isomeric SMILES>
C1CC2C(CC1N2C(=O)C3=C(C=C(C=C3)F)N4N=CC=N4)COC5=NC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C21H19F2N5O2/c22-14-1-4-17(19(10-14)28-25-7-8-26-28)21(29)27-16-3-5-18(27)13(9-16)12-30-20-6-2-15(23)11-24-20/h1-2,4,6-8,10-11,13,16,18H,3,5,9,12H2

>  <InChI Key>
AQEFZGZFUWLAFX-UHFFFAOYSA-N

