
 CHEMBL3670630

 52 56  0  0  0  0  0  0  0  0999 V2000
    0.6038   -1.0820    1.4215 C   0  0  0  0  0
    1.4557    0.0826    1.8290 C   0  0  0  0  0
    0.8636    1.2654    2.2229 C   0  0  0  0  0
    1.7192    2.2868    2.5723 C   0  0  0  0  0
    3.0587    2.1476    2.5317 N   0  0  0  0  0
    3.5630    0.9638    2.1357 C   0  0  0  0  0
    2.7945   -0.0822    1.7862 N   0  0  0  0  0
    4.9542    0.8277    2.0799 N   0  0  0  0  0
    5.8765    1.6120    2.8382 C   0  0  0  0  0
    6.9009    0.4785    2.6624 C   0  0  0  0  0
    5.7114   -0.3907    2.2149 C   0  0  0  0  0
    5.8447   -1.2175    0.9362 C   0  0  0  0  0
    6.7042   -0.5963   -0.0933 N   0  0  0  0  0
    7.3577    0.6789    0.2043 C   0  0  0  0  0
    7.9713    0.6860    1.5998 C   0  0  0  0  0
    6.9171   -1.1372   -1.3720 C   0  0  0  0  0
    7.5520   -0.5695   -2.2607 O   0  0  0  0  0
    6.2843   -2.4244   -1.7481 C   0  0  0  0  0
    6.9981   -3.5451   -2.2168 C   0  0  0  0  0
    6.2808   -4.6506   -2.7326 C   0  0  0  0  0
    4.8868   -4.6448   -2.7691 C   0  0  0  0  0
    4.2013   -3.5250   -2.3277 C   0  0  0  0  0
    4.8820   -2.4137   -1.8494 C   0  0  0  0  0
    2.8639   -3.5047   -2.3866 F   0  0  0  0  0
    8.4193   -3.6315   -2.2161 N   0  0  0  0  0
    9.2342   -2.8188   -1.4953 N   0  0  0  0  0
   10.4476   -3.2367   -1.8516 C   0  0  0  0  0
   10.3448   -4.3466   -2.6899 C   0  0  0  0  0
    9.0582   -4.6411   -2.8852 N   0  0  0  0  0
    1.1771    3.6094    3.0226 C   0  0  0  0  0
    1.2235   -1.9414    1.1476 H   0  0  0  0  0
   -0.0115   -0.8150    0.5567 H   0  0  0  0  0
   -0.0484   -1.3806    2.2481 H   0  0  0  0  0
   -0.2109    1.3845    2.2541 H   0  0  0  0  0
    5.5533    1.7660    3.8741 H   0  0  0  0  0
    6.1143    2.5719    2.3729 H   0  0  0  0  0
    7.3488    0.1659    3.6140 H   0  0  0  0  0
    5.3027   -1.0009    3.0337 H   0  0  0  0  0
    4.8537   -1.4096    0.5230 H   0  0  0  0  0
    6.2927   -2.1896    1.1711 H   0  0  0  0  0
    6.6080    1.4685    0.0822 H   0  0  0  0  0
    8.1492    0.8834   -0.5243 H   0  0  0  0  0
    8.4983    1.6304    1.7765 H   0  0  0  0  0
    8.7141   -0.1175    1.6723 H   0  0  0  0  0
    6.8008   -5.5326   -3.1076 H   0  0  0  0  0
    4.3384   -5.4975   -3.1574 H   0  0  0  0  0
    4.3098   -1.5271   -1.5876 H   0  0  0  0  0
   11.3307   -2.7312   -1.4823 H   0  0  0  0  0
   11.1166   -4.9489   -3.1507 H   0  0  0  0  0
    1.9862    4.3141    3.2341 H   0  0  0  0  0
    0.5866    3.4839    3.9371 H   0  0  0  0  0
    0.5410    4.0447    2.2445 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  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 15  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 20 21  2  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 47  1  0  0  0
 25 26  1  0  0  0
 25 29  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 48  1  0  0  0
 28 29  2  0  0  0
 28 49  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3670630

>  <PubChem CID>
68156872

>  <Formula>
C21H22FN7O

>  <Molecular Weight>
407.453000

>  <IUPAC Name>
[7-(4,6-dimethylpyrimidin-2-yl)-4,7-diazabicyclo[4.2.0]octan-4-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=NC(=N1)N2CC3C2CN(CC3)C(=O)C4=C(C=CC(=C4)F)N5N=CC=N5)C

>  <Isomeric SMILES>
CC1=CC(=NC(=N1)N2CC3C2CN(CC3)C(=O)C4=C(C=CC(=C4)F)N5N=CC=N5)C

>  <InChI Std. ID>
InChI=1S/C21H22FN7O/c1-13-9-14(2)26-21(25-13)28-11-15-5-8-27(12-19(15)28)20(30)17-10-16(22)3-4-18(17)29-23-6-7-24-29/h3-4,6-7,9-10,15,19H,5,8,11-12H2,1-2H3

>  <InChI Key>
AIJWSTPDSILCOZ-UHFFFAOYSA-N

