
 CHEMBL3669051

 52 55  0  0  0  0  0  0  0  0999 V2000
    4.6547    1.7832   -3.4842 C   0  0  0  0  0
    3.8703    0.8636   -2.5362 C   0  0  0  0  0
    3.4848   -0.4959   -3.1775 C   0  0  0  0  0
    4.7215   -1.3876   -3.3300 C   0  0  0  0  0
    5.3719   -1.6067   -1.9754 C   0  0  0  0  0
    5.6883   -0.3013   -1.2537 C   0  0  0  0  0
    4.5895    0.6722   -1.2569 N   0  0  0  0  0
    4.4843    1.7120   -0.2983 C   0  0  0  0  0
    3.7923    2.7135   -0.4838 O   0  0  0  0  0
    5.2925    1.6468    0.9686 C   0  0  0  0  0
    4.7838    1.9051    2.2389 C   0  0  0  0  0
    5.6997    1.9685    3.3055 C   0  0  0  0  0
    7.0547    1.7417    3.0871 C   0  0  0  0  0
    7.4827    1.4767    1.7967 C   0  0  0  0  0
    6.6327    1.4532    0.7471 N   0  0  0  0  0
    8.9261    1.1845    1.5206 C   0  0  0  0  0
    3.4101    2.0714    2.5280 N   0  0  0  0  0
    2.4010    1.7046    1.6999 N   0  0  0  0  0
    1.3149    2.0830    2.3753 C   0  0  0  0  0
    1.6802    2.5508    3.6358 C   0  0  0  0  0
    3.0057    2.5020    3.7670 N   0  0  0  0  0
    2.8894   -0.2815   -4.4611 O   0  0  0  0  0
    2.0236   -1.2706   -4.8706 C   0  0  0  0  0
    1.7424   -1.2676   -6.1812 N   0  0  0  0  0
    0.8597   -2.1942   -6.6065 C   0  0  0  0  0
    0.2496   -3.1044   -5.7747 C   0  0  0  0  0
    0.6120   -3.0188   -4.4502 C   0  0  0  0  0
    1.4959   -2.1198   -3.9747 N   0  0  0  0  0
   -0.7418   -4.1008   -6.2496 C   0  0  0  0  0
   -0.3884   -5.3778   -5.9382 F   0  0  0  0  0
   -1.9726   -3.9122   -5.7004 F   0  0  0  0  0
   -0.9283   -4.0842   -7.5977 F   0  0  0  0  0
    4.8727    2.7442   -3.0062 H   0  0  0  0  0
    4.0822    1.9932   -4.3936 H   0  0  0  0  0
    5.6137    1.3461   -3.7789 H   0  0  0  0  0
    2.9293    1.3865   -2.3188 H   0  0  0  0  0
    2.7835   -0.9662   -2.4748 H   0  0  0  0  0
    4.4454   -2.3554   -3.7649 H   0  0  0  0  0
    5.4348   -0.9439   -4.0349 H   0  0  0  0  0
    4.6952   -2.2030   -1.3513 H   0  0  0  0  0
    6.2913   -2.1920   -2.0933 H   0  0  0  0  0
    5.9611   -0.5660   -0.2302 H   0  0  0  0  0
    6.5519    0.1865   -1.7217 H   0  0  0  0  0
    5.3654    2.1658    4.3239 H   0  0  0  0  0
    7.7552    1.7631    3.9163 H   0  0  0  0  0
    9.0857    0.9914    0.4552 H   0  0  0  0  0
    9.2414    0.2959    2.0766 H   0  0  0  0  0
    9.5492    2.0342    1.8138 H   0  0  0  0  0
    0.3349    1.9860    1.9313 H   0  0  0  0  0
    1.0682    2.9057    4.4533 H   0  0  0  0  0
    0.6541   -2.1679   -7.6747 H   0  0  0  0  0
    0.1894   -3.6844   -3.7004 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  7  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 17  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 16  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 16 48  1  0  0  0
 17 18  1  0  0  0
 17 21  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 21  2  0  0  0
 20 50  1  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  2  0  0  0
 24 25  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 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>
CHEMBL3669051

>  <PubChem CID>
90405599

>  <Formula>
C20H20F3N7O2

>  <Molecular Weight>
447.422000

>  <IUPAC Name>
[6-methyl-3-(triazol-2-yl)pyridin-2-yl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrimidin-2-yl]oxypiperidin-1-yl]methanone

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C(CCCN1C(=O)C2=C(C=CC(=N2)C)N3N=CC=N3)OC4=NC=C(C=N4)C(F)(F)F

>  <Isomeric SMILES>
C[C@H]1[C@@H](CCCN1C(=O)C2=C(C=CC(=N2)C)N3N=CC=N3)OC4=NC=C(C=N4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C20H20F3N7O2/c1-12-5-6-15(30-26-7-8-27-30)17(28-12)18(31)29-9-3-4-16(13(29)2)32-19-24-10-14(11-25-19)20(21,22)23/h5-8,10-11,13,16H,3-4,9H2,1-2H3/t13-,16+/m0/s1

>  <InChI Key>
AYQWNXKVNDAZFP-XJKSGUPXSA-N

