
 CHEMBL3691850

 50 54  0  0  0  0  0  0  0  0999 V2000
   -0.8161   -1.5438   -0.0862 C   0  0  0  0  0
    0.6689   -1.8702   -0.3480 C   0  0  0  0  0
    1.3379   -1.4099    0.9505 C   0  0  0  0  0
    0.7841    0.0174    0.8319 C   0  0  0  0  0
   -0.7575   -0.2676    0.8053 C   0  0  0  0  0
   -1.2688   -0.6231    2.1348 N   0  0  0  0  0
   -1.4891    0.4120    3.0465 C   0  0  0  0  0
   -1.5206    1.6944    2.6457 N   0  0  0  0  0
   -1.7831    2.6435    3.5817 C   0  0  0  0  0
   -1.9852    2.3826    4.9264 C   0  0  0  0  0
   -1.9321    1.0495    5.3284 C   0  0  0  0  0
   -1.7012    0.0586    4.3772 C   0  0  0  0  0
   -2.2274    3.4879    5.9063 C   0  0  0  0  0
   -3.3300    3.2697    6.6758 F   0  0  0  0  0
   -1.1927    3.6432    6.7776 F   0  0  0  0  0
   -2.4140    4.7053    5.3268 F   0  0  0  0  0
    1.2264    0.3751   -0.5365 N   0  0  0  0  0
    1.2282   -0.8400   -1.3403 C   0  0  0  0  0
    1.6684    1.5650   -1.0792 C   0  0  0  0  0
    1.8916    1.7029   -2.2800 O   0  0  0  0  0
    1.8118    2.7569   -0.2136 C   0  0  0  0  0
    2.9799    3.5433   -0.1450 C   0  0  0  0  0
    2.9418    4.7687    0.5596 C   0  0  0  0  0
    1.7726    5.2002    1.1820 C   0  0  0  0  0
    0.6297    4.4243    1.0888 C   0  0  0  0  0
    0.6333    3.2229    0.3933 C   0  0  0  0  0
   -0.5031    4.8638    1.6502 F   0  0  0  0  0
    4.2177    3.1820   -0.7518 N   0  0  0  0  0
    4.5168    1.9400   -1.2110 N   0  0  0  0  0
    5.7302    2.1111   -1.7381 C   0  0  0  0  0
    6.1811    3.4054   -1.4884 C   0  0  0  0  0
    5.2494    4.0835   -0.8180 N   0  0  0  0  0
   -1.3548   -1.3517   -1.0210 H   0  0  0  0  0
   -1.3111   -2.3819    0.4182 H   0  0  0  0  0
    0.8458   -2.9077   -0.6369 H   0  0  0  0  0
    0.9946   -1.9517    1.8377 H   0  0  0  0  0
    2.4311   -1.4496    0.9011 H   0  0  0  0  0
    1.1235    0.7137    1.6000 H   0  0  0  0  0
   -1.3412    0.5353    0.3404 H   0  0  0  0  0
   -2.1250   -1.1726    2.0866 H   0  0  0  0  0
   -1.8304    3.6589    3.1925 H   0  0  0  0  0
   -2.0673    0.7763    6.3722 H   0  0  0  0  0
   -1.6544   -0.9836    4.6776 H   0  0  0  0  0
    2.2607   -1.0686   -1.6267 H   0  0  0  0  0
    0.6171   -0.7124   -2.2385 H   0  0  0  0  0
    3.8247    5.4034    0.6328 H   0  0  0  0  0
    1.7451    6.1420    1.7203 H   0  0  0  0  0
   -0.3000    2.6765    0.3027 H   0  0  0  0  0
    6.2222    1.2981   -2.2547 H   0  0  0  0  0
    7.1184    3.8797   -1.7446 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 17  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 43  1  0  0  0
 13 16  1  0  0  0
 13 15  1  0  0  0
 13 14  1  0  0  0
 17 18  1  0  0  0
 17 19  1  0  0  0
 18 44  1  0  0  0
 18 45  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 28  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 27  1  0  0  0
 26 48  1  0  0  0
 28 29  1  0  0  0
 28 32  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 49  1  0  0  0
 31 32  2  0  0  0
 31 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691850

>  <PubChem CID>
86270842

>  <Formula>
C21H18F4N6O

>  <Molecular Weight>
446.410000

>  <IUPAC Name>
[5-fluoro-2-(triazol-2-yl)phenyl]-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]-3-azabicyclo[2.2.1]heptan-3-yl]methanone

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1C2CC(C1NC3=NC=C(C=C3)C(F)(F)F)N(C2)C(=O)C4=C(C=CC(=C4)F)N5N=CC=N5

>  <Isomeric SMILES>
C1C2CC(C1NC3=NC=C(C=C3)C(F)(F)F)N(C2)C(=O)C4=C(C=CC(=C4)F)N5N=CC=N5

>  <InChI Std. ID>
InChI=1S/C21H18F4N6O/c22-14-2-3-17(31-27-5-6-28-31)15(9-14)20(32)30-11-12-7-16(18(30)8-12)29-19-4-1-13(10-26-19)21(23,24)25/h1-6,9-10,12,16,18H,7-8,11H2,(H,26,29)

>  <InChI Key>
DMOGSWQIKPEGKH-UHFFFAOYSA-N

