
 CHEMBL3691847

 52 56  0  0  0  0  0  0  0  0999 V2000
    1.4744   -7.0269    1.4422 C   0  0  0  0  0
    1.8420   -5.8067    0.6550 C   0  0  0  0  0
    2.7232   -5.9703   -0.3537 N   0  0  0  0  0
    3.1405   -4.8794   -1.0683 C   0  0  0  0  0
    2.6603   -3.6020   -0.7982 C   0  0  0  0  0
    1.7059   -3.4636    0.2269 C   0  0  0  0  0
    1.3051   -4.5706    0.9696 C   0  0  0  0  0
    3.1063   -2.4315   -1.4522 N   0  0  0  0  0
    4.3467   -2.2945   -1.9917 N   0  0  0  0  0
    4.3356   -1.0294   -2.4198 C   0  0  0  0  0
    3.1423   -0.4080   -2.0499 C   0  0  0  0  0
    2.3758   -1.2722   -1.3818 N   0  0  0  0  0
    3.9778   -5.2461   -2.2656 C   0  0  0  0  0
    3.7954   -4.6612   -3.3330 O   0  0  0  0  0
    4.8820   -6.2988   -2.1644 N   0  0  0  0  0
    5.6700   -6.7362   -3.3082 C   0  0  0  0  0
    6.2971   -8.0405   -2.7790 C   0  0  0  0  0
    5.2027   -9.1176   -2.6367 C   0  0  0  0  0
    4.3126   -8.5895   -1.4758 C   0  0  0  0  0
    5.0816   -7.2833   -1.0797 C   0  0  0  0  0
    6.5427   -7.6819   -1.3148 C   0  0  0  0  0
    4.2375   -9.5401   -0.3780 N   0  0  0  0  0
    3.7157  -10.8033   -0.4169 C   0  0  0  0  0
    3.9042  -11.5283    0.7038 N   0  0  0  0  0
    3.4663  -12.8119    0.7282 C   0  0  0  0  0
    2.8333  -13.4373   -0.3314 C   0  0  0  0  0
    2.6225  -12.6722   -1.4770 C   0  0  0  0  0
    3.0576  -11.3451   -1.5141 C   0  0  0  0  0
    2.4100  -14.8696   -0.2471 C   0  0  0  0  0
    1.0745  -15.0343   -0.4564 F   0  0  0  0  0
    3.0294  -15.6505   -1.1759 F   0  0  0  0  0
    2.6712  -15.4496    0.9573 F   0  0  0  0  0
    1.9296   -7.9215    1.0045 H   0  0  0  0  0
    0.3894   -7.1652    1.4465 H   0  0  0  0  0
    1.8331   -6.9311    2.4713 H   0  0  0  0  0
    1.2980   -2.4874    0.4864 H   0  0  0  0  0
    0.5965   -4.4581    1.7841 H   0  0  0  0  0
    5.1852   -0.6277   -2.9533 H   0  0  0  0  0
    2.8057    0.6061   -2.2127 H   0  0  0  0  0
    6.4242   -5.9720   -3.5213 H   0  0  0  0  0
    5.0342   -6.8856   -4.1864 H   0  0  0  0  0
    7.1688   -8.3762   -3.3432 H   0  0  0  0  0
    5.6630  -10.0838   -2.3978 H   0  0  0  0  0
    4.6283   -9.2339   -3.5616 H   0  0  0  0  0
    3.3028   -8.3528   -1.8325 H   0  0  0  0  0
    4.8879   -6.8983   -0.0782 H   0  0  0  0  0
    7.2390   -6.8447   -1.1957 H   0  0  0  0  0
    6.8731   -8.5261   -0.7007 H   0  0  0  0  0
    4.6916   -9.3309    0.5026 H   0  0  0  0  0
    3.6598  -13.3332    1.6634 H   0  0  0  0  0
    2.1287  -13.1020   -2.3463 H   0  0  0  0  0
    2.8876  -10.7599   -2.4102 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 13  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  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 11 12  2  0  0  0
 11 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 17 42  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 18 44  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 19 45  1  0  0  0
 20 21  1  0  0  0
 20 46  1  0  0  0
 21 47  1  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 51  1  0  0  0
 28 52  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3691847

>  <PubChem CID>
86270753

>  <Formula>
C21H20F3N7O

>  <Molecular Weight>
443.434000

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

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3CC4CC(C3C4)NC5=NC=C(C=C5)C(F)(F)F

>  <Isomeric SMILES>
CC1=NC(=C(C=C1)N2N=CC=N2)C(=O)N3CC4CC(C3C4)NC5=NC=C(C=C5)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C21H20F3N7O/c1-12-2-4-16(31-26-6-7-27-31)19(28-12)20(32)30-11-13-8-15(17(30)9-13)29-18-5-3-14(10-25-18)21(22,23)24/h2-7,10,13,15,17H,8-9,11H2,1H3,(H,25,29)

>  <InChI Key>
DUSWDGIUZGEZMC-UHFFFAOYSA-N

