
 CHEMBL3659180

 52 56  0  0  0  0  0  0  0  0999 V2000
    5.3847   -1.2510    1.5479 C   0  0  0  0  0
    6.0082    0.0938    1.3229 C   0  0  0  0  0
    5.2982    1.1091    0.6755 C   0  0  0  0  0
    5.8534    2.3907    0.4688 C   0  0  0  0  0
    7.1706    2.6335    0.8766 C   0  0  0  0  0
    7.9031    1.5933    1.4860 C   0  0  0  0  0
    7.3204    0.3443    1.7211 C   0  0  0  0  0
    7.8010    3.8945    0.7339 N   0  0  0  0  0
    7.1174    5.0711    0.6944 N   0  0  0  0  0
    8.1016    5.9693    0.6167 C   0  0  0  0  0
    9.3401    5.3301    0.6800 C   0  0  0  0  0
    9.1631    4.0164    0.8204 N   0  0  0  0  0
    5.0511    3.3012   -0.3937 C   0  0  0  0  0
    5.5531    3.7542   -1.4153 O   0  0  0  0  0
    3.7139    3.4088   -0.0930 N   0  0  0  0  0
    3.0309    3.3573    1.1819 C   0  0  0  0  0
    2.6771    4.8430    1.3705 C   0  0  0  0  0
    2.4420    5.3241   -0.0810 C   0  0  0  0  0
    2.7036    4.0509   -0.9034 C   0  0  0  0  0
    1.5215    3.0751   -0.6845 C   0  0  0  0  0
    1.7579    2.5926    0.7800 C   0  0  0  0  0
    1.5494    1.9217   -1.6973 C   0  0  0  0  0
    0.5299    0.9756   -1.3505 O   0  0  0  0  0
    0.5044   -0.1142   -2.1986 C   0  0  0  0  0
    1.0246   -0.0068   -3.4416 N   0  0  0  0  0
    0.9333   -1.1056   -4.2299 C   0  0  0  0  0
    0.3553   -2.2961   -3.8237 C   0  0  0  0  0
   -0.1737   -2.3819   -2.5454 C   0  0  0  0  0
   -0.1086   -1.2642   -1.7154 C   0  0  0  0  0
    0.3041   -3.3483   -4.6493 F   0  0  0  0  0
    4.3415   -1.2690    1.2140 H   0  0  0  0  0
    5.3954   -1.4976    2.6140 H   0  0  0  0  0
    5.9302   -2.0185    0.9906 H   0  0  0  0  0
    4.3048    0.8887    0.2878 H   0  0  0  0  0
    8.9307    1.7520    1.8124 H   0  0  0  0  0
    7.9045   -0.4326    2.2104 H   0  0  0  0  0
    7.8727    7.0214    0.5308 H   0  0  0  0  0
   10.3395    5.7423    0.6498 H   0  0  0  0  0
    3.5917    2.9283    2.0130 H   0  0  0  0  0
    1.8023    4.9962    2.0097 H   0  0  0  0  0
    3.5220    5.3910    1.8035 H   0  0  0  0  0
    3.1675    6.1064   -0.3311 H   0  0  0  0  0
    1.4354    5.7279   -0.2294 H   0  0  0  0  0
    2.9863    4.2295   -1.9433 H   0  0  0  0  0
    0.5501    3.5795   -0.7570 H   0  0  0  0  0
    1.9334    1.5116    0.8203 H   0  0  0  0  0
    0.9086    2.8239    1.4311 H   0  0  0  0  0
    2.5279    1.4246   -1.6877 H   0  0  0  0  0
    1.3628    2.3347   -2.6966 H   0  0  0  0  0
    1.3480   -1.0052   -5.2277 H   0  0  0  0  0
   -0.6315   -3.3045   -2.2074 H   0  0  0  0  0
   -0.5172   -1.2891   -0.7117 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 13  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 35  1  0  0  0
  7 36  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 37  1  0  0  0
 11 12  2  0  0  0
 11 38  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 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  1  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 45  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  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 50  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3659180

>  <PubChem CID>
90411501

>  <Formula>
C22H22FN5O2

>  <Molecular Weight>
407.449000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=C5)F

>  <Isomeric SMILES>
CC1=CC(=C(C=C1)N2N=CC=N2)C(=O)N3C4CCC3C(C4)COC5=NC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C22H22FN5O2/c1-14-2-5-20(28-25-8-9-26-28)18(10-14)22(29)27-17-4-6-19(27)15(11-17)13-30-21-7-3-16(23)12-24-21/h2-3,5,7-10,12,15,17,19H,4,6,11,13H2,1H3

>  <InChI Key>
FNSBFXNNFNCHOW-UHFFFAOYSA-N

