
 CHEMBL3663526

 53 57  0  0  0  0  0  0  0  0999 V2000
    4.3635   -0.0136   -1.9976 C   0  0  0  0  0
    4.4495   -0.9298   -0.9149 O   0  0  0  0  0
    5.3778   -1.9385   -0.9760 C   0  0  0  0  0
    6.3912   -1.9817   -1.9429 C   0  0  0  0  0
    7.3504   -2.9910   -1.9229 C   0  0  0  0  0
    7.3026   -3.9738   -0.9406 C   0  0  0  0  0
    6.2813   -3.9704    0.0309 C   0  0  0  0  0
    5.3159   -2.9423    0.0254 C   0  0  0  0  0
    4.4166   -2.7163    1.1944 C   0  0  0  0  0
    4.9274   -2.6294    2.3082 O   0  0  0  0  0
    3.0796   -2.4856    0.9672 N   0  0  0  0  0
    2.2316   -2.9580   -0.1047 C   0  0  0  0  0
    1.5359   -4.1416    0.5927 C   0  0  0  0  0
    1.4232   -3.6530    2.0574 C   0  0  0  0  0
    2.0781   -2.2645    1.9949 C   0  0  0  0  0
    1.1117   -1.2923    1.2515 C   0  0  0  0  0
    1.2207   -1.8016   -0.2163 C   0  0  0  0  0
    1.6172    0.0911    1.3067 N   0  0  0  0  0
    1.1554    0.8720    2.3768 C   0  0  0  0  0
    0.0211    0.5444    3.0314 N   0  0  0  0  0
   -0.4195    1.4106    3.9820 C   0  0  0  0  0
    0.2361    2.5884    4.3065 C   0  0  0  0  0
    1.3757    2.9403    3.6493 N   0  0  0  0  0
    1.7947    2.0757    2.6870 C   0  0  0  0  0
   -0.3111    3.4653    5.4121 C   0  0  0  0  0
    0.4649    3.4529    6.5342 F   0  0  0  0  0
   -0.4379    4.7761    5.0566 F   0  0  0  0  0
   -1.5561    3.0865    5.8333 F   0  0  0  0  0
    6.2593   -5.0496    0.9530 N   0  0  0  0  0
    7.3620   -5.8447    1.1297 N   0  0  0  0  0
    6.9092   -6.7829    1.9581 C   0  0  0  0  0
    5.5492   -6.5889    2.1947 C   0  0  0  0  0
    5.1182   -5.5108    1.5351 N   0  0  0  0  0
    3.3880    0.4794   -1.9383 H   0  0  0  0  0
    4.4120   -0.5086   -2.9731 H   0  0  0  0  0
    5.1378    0.7540   -1.9018 H   0  0  0  0  0
    6.4871   -1.2186   -2.7087 H   0  0  0  0  0
    8.1411   -3.0098   -2.6702 H   0  0  0  0  0
    8.0621   -4.7553   -0.9545 H   0  0  0  0  0
    2.7354   -3.2259   -1.0343 H   0  0  0  0  0
    0.5618   -4.3834    0.1570 H   0  0  0  0  0
    2.1635   -5.0388    0.5536 H   0  0  0  0  0
    1.9916   -4.3224    2.7125 H   0  0  0  0  0
    0.3882   -3.6202    2.4107 H   0  0  0  0  0
    2.4752   -1.9016    2.9459 H   0  0  0  0  0
    0.0743   -1.3762    1.5941 H   0  0  0  0  0
    1.5929   -1.0186   -0.8864 H   0  0  0  0  0
    0.2527   -2.1380   -0.6020 H   0  0  0  0  0
    2.6381    0.0823    1.2767 H   0  0  0  0  0
   -1.3397    1.1137    4.4757 H   0  0  0  0  0
    2.6884    2.3843    2.1540 H   0  0  0  0  0
    7.5726   -7.5530    2.3220 H   0  0  0  0  0
    4.8654   -7.1745    2.7894 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  5  6  2  0  0  0
  5 38  1  0  0  0
  6  7  1  0  0  0
  6 39  1  0  0  0
  7  8  2  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 15  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 17  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 16 46  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
 18 49  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 24 51  1  0  0  0
 25 28  1  0  0  0
 25 27  1  0  0  0
 25 26  1  0  0  0
 29 30  1  0  0  0
 29 33  1  0  0  0
 30 31  2  0  0  0
 31 32  1  0  0  0
 31 52  1  0  0  0
 32 33  2  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3663526

>  <PubChem CID>
90445377

>  <Formula>
C21H20F3N7O2

>  <Molecular Weight>
459.433000

>  <IUPAC Name>
[2-methoxy-6-(triazol-2-yl)phenyl]-[3-[[5-(trifluoromethyl)pyrazin-2-yl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
COC1=CC=CC(=C1C(=O)N2C3CCC2C(C3)NC4=NC=C(N=C4)C(F)(F)F)N5N=CC=N5

>  <Isomeric SMILES>
COC1=CC=CC(=C1C(=O)N2C3CCC2C(C3)NC4=NC=C(N=C4)C(F)(F)F)N5N=CC=N5

>  <InChI Std. ID>
InChI=1S/C21H20F3N7O2/c1-33-16-4-2-3-15(31-27-7-8-28-31)19(16)20(32)30-12-5-6-14(30)13(9-12)29-18-11-25-17(10-26-18)21(22,23)24/h2-4,7-8,10-14H,5-6,9H2,1H3,(H,26,29)

>  <InChI Key>
BFRKOXFSGJNCQG-UHFFFAOYSA-N

