
 CHEMBL3691826

 51 55  0  0  0  0  0  0  0  0999 V2000
    4.9452    1.7904    3.8920 C   0  0  0  0  0
    5.6474    1.0400    2.8023 C   0  0  0  0  0
    6.5544    1.7299    2.0780 N   0  0  0  0  0
    7.1749    1.1201    1.0117 C   0  0  0  0  0
    6.9129   -0.2089    0.6864 C   0  0  0  0  0
    6.0032   -0.9192    1.4853 C   0  0  0  0  0
    5.3711   -0.2942    2.5560 C   0  0  0  0  0
    7.3380   -0.8782   -0.5523 C   0  0  0  0  0
    6.8663   -0.4667   -1.6126 O   0  0  0  0  0
    8.1308   -2.0024   -0.4673 N   0  0  0  0  0
    8.5645   -2.7044   -1.6675 C   0  0  0  0  0
    9.4994   -3.7748   -1.0791 C   0  0  0  0  0
   10.1661   -2.9835    0.0507 C   0  0  0  0  0
    8.8226   -2.5982    0.6875 C   0  0  0  0  0
    8.2171   -4.0028    0.9684 C   0  0  0  0  0
    8.6596   -4.7993   -0.2883 C   0  0  0  0  0
    8.8447   -4.6208    2.0975 O   0  0  0  0  0
    8.3688   -4.2087    3.3201 C   0  0  0  0  0
    7.1451   -3.6521    3.4142 N   0  0  0  0  0
    6.7244   -3.3229    4.6589 C   0  0  0  0  0
    7.4765   -3.5051    5.8121 C   0  0  0  0  0
    8.7451   -4.0753    5.6709 C   0  0  0  0  0
    9.1940   -4.4455    4.4072 C   0  0  0  0  0
    6.9421   -3.1038    7.1521 C   0  0  0  0  0
    6.9176   -4.1396    8.0349 F   0  0  0  0  0
    7.6895   -2.1295    7.7389 F   0  0  0  0  0
    5.6692   -2.6214    7.1074 F   0  0  0  0  0
    8.1058    1.9318    0.2778 N   0  0  0  0  0
    8.8675    1.4966   -0.7688 N   0  0  0  0  0
    9.4814    2.6139   -1.1643 C   0  0  0  0  0
    9.1884    3.6585   -0.2894 C   0  0  0  0  0
    8.3430    3.2361    0.6484 N   0  0  0  0  0
    4.7087    2.8049    3.5543 H   0  0  0  0  0
    5.5827    1.8515    4.7779 H   0  0  0  0  0
    4.0018    1.3060    4.1654 H   0  0  0  0  0
    5.7467   -1.9478    1.2424 H   0  0  0  0  0
    4.6421   -0.8357    3.1500 H   0  0  0  0  0
    9.0982   -2.0018   -2.3161 H   0  0  0  0  0
    7.7011   -3.1159   -2.1993 H   0  0  0  0  0
   10.1693   -4.2291   -1.8109 H   0  0  0  0  0
   10.7305   -2.1196   -0.3161 H   0  0  0  0  0
   10.8066   -3.5936    0.6957 H   0  0  0  0  0
    8.9023   -1.9365    1.5502 H   0  0  0  0  0
    7.1227   -4.0151    1.0370 H   0  0  0  0  0
    9.2632   -5.6739   -0.0198 H   0  0  0  0  0
    7.7983   -5.1419   -0.8716 H   0  0  0  0  0
    5.7239   -2.8973    4.6983 H   0  0  0  0  0
    9.3795   -4.2388    6.5401 H   0  0  0  0  0
   10.1678   -4.9030    4.2703 H   0  0  0  0  0
   10.1100    2.6087   -2.0443 H   0  0  0  0  0
    9.5365    4.6818   -0.2830 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 16  1  0  0  0
 12 13  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
 15 16  1  0  0  0
 15 17  1  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 47  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 48  1  0  0  0
 23 49  1  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  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 50  1  0  0  0
 31 32  2  0  0  0
 31 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691826

>  <PubChem CID>
86271972

>  <Formula>
C21H19F3N6O2

>  <Molecular Weight>
444.418000

>  <IUPAC Name>
[6-methyl-2-(triazol-2-yl)pyridin-3-yl]-[5-[5-(trifluoromethyl)pyridin-2-yl]oxy-3-azabicyclo[2.2.1]heptan-3-yl]methanone

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC(=C(C=C1)C(=O)N2CC3CC2C(C3)OC4=NC=C(C=C4)C(F)(F)F)N5N=CC=N5

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)C(=O)N2CC3CC2C(C3)OC4=NC=C(C=C4)C(F)(F)F)N5N=CC=N5

>  <InChI Std. ID>
InChI=1S/C21H19F3N6O2/c1-12-2-4-15(19(28-12)30-26-6-7-27-30)20(31)29-11-13-8-16(29)17(9-13)32-18-5-3-14(10-25-18)21(22,23)24/h2-7,10,13,16-17H,8-9,11H2,1H3

>  <InChI Key>
FTIPLKXQDISZMV-UHFFFAOYSA-N

