
 CHEMBL3982018

 66 68  0  0  0  0  0  0  0  0999 V2000
    0.7480   -0.1413   -0.9303 C   0  0  0  0  0
    2.1665    0.0702   -0.4159 C   0  0  0  0  0
    2.7196    1.5243   -0.4678 C   0  0  0  0  0
    2.6906    2.0413   -1.9190 C   0  0  0  0  0
    1.8829    2.4501    0.4296 C   0  0  0  0  0
    4.1049    1.4590    0.0493 N   0  0  0  0  0
    5.0409    2.4708   -0.0233 C   0  0  0  0  0
    4.8110    3.5719   -0.5118 O   0  0  0  0  0
    6.3788    2.1256    0.6438 C   0  0  0  0  0
    6.9202    0.7501    0.2140 C   0  0  0  0  0
    8.3945    0.7876   -0.1882 C   0  0  0  0  0
    8.5941    1.7417   -1.2766 N   0  0  0  0  0
    8.0772    3.0894   -0.9770 C   0  0  0  0  0
    7.4157    3.2275    0.3975 C   0  0  0  0  0
    9.9965    1.7513   -1.7240 C   0  0  0  0  0
   10.2153    2.5419   -2.9978 C   0  0  0  0  0
   10.9460    3.7422   -2.9584 C   0  0  0  0  0
   11.0985    4.5407   -4.0957 C   0  0  0  0  0
   10.5399    4.1024   -5.2999 C   0  0  0  0  0
    9.8342    2.8958   -5.3609 C   0  0  0  0  0
    9.6652    2.1224   -4.2129 C   0  0  0  0  0
   11.7765    5.7785   -4.0917 N   0  0  0  0  0
   12.4119    6.3841   -3.0300 C   0  0  0  0  0
   12.4860    5.9409   -1.8852 O   0  0  0  0  0
   13.0993    7.6758   -3.2785 C   0  0  0  0  0
   12.8550    8.4019   -4.4482 N   0  0  0  0  0
   13.4675    9.6425   -4.5842 C   0  0  0  0  0
   14.3854   10.1044   -3.6162 C   0  0  0  0  0
   14.6551    9.3560   -2.4832 C   0  0  0  0  0
   13.9962    8.1526   -2.3026 C   0  0  0  0  0
   13.1686   10.4639   -5.7947 C   0  0  0  0  0
   13.1276   11.7965   -5.4731 F   0  0  0  0  0
   14.1541   10.3668   -6.7325 F   0  0  0  0  0
   11.9974   10.2351   -6.4361 F   0  0  0  0  0
   12.1174    7.9402   -5.3762 O   0  0  0  0  0
    0.4662   -1.1927   -0.8091 H   0  0  0  0  0
    0.6627    0.0929   -1.9949 H   0  0  0  0  0
    0.0215    0.4601   -0.3779 H   0  0  0  0  0
    2.8363   -0.5868   -0.9879 H   0  0  0  0  0
    2.2084   -0.2939    0.6197 H   0  0  0  0  0
    3.3441    1.4421   -2.5625 H   0  0  0  0  0
    3.0194    3.0821   -1.9941 H   0  0  0  0  0
    1.6808    2.0182   -2.3401 H   0  0  0  0  0
    1.8297    2.0614    1.4532 H   0  0  0  0  0
    0.8596    2.5610    0.0562 H   0  0  0  0  0
    2.3166    3.4542    0.4887 H   0  0  0  0  0
    4.3181    0.6929    0.6743 H   0  0  0  0  0
    6.1697    2.1052    1.7222 H   0  0  0  0  0
    6.3436    0.3391   -0.6244 H   0  0  0  0  0
    6.7972    0.0424    1.0435 H   0  0  0  0  0
    9.0208    1.0303    0.6802 H   0  0  0  0  0
    8.6829   -0.2188   -0.5156 H   0  0  0  0  0
    8.8593    3.8553   -1.0298 H   0  0  0  0  0
    7.3484    3.3410   -1.7571 H   0  0  0  0  0
    8.1908    3.1734    1.1734 H   0  0  0  0  0
    6.9720    4.2259    0.4900 H   0  0  0  0  0
   10.3317    0.7251   -1.9264 H   0  0  0  0  0
   10.6472    2.1289   -0.9236 H   0  0  0  0  0
   11.3572    4.0483   -2.0027 H   0  0  0  0  0
   10.6405    4.6965   -6.2048 H   0  0  0  0  0
    9.3985    2.5683   -6.3010 H   0  0  0  0  0
    9.0850    1.2033   -4.2581 H   0  0  0  0  0
   11.7554    6.3254   -4.9627 H   0  0  0  0  0
   14.8891   11.0611   -3.7587 H   0  0  0  0  0
   15.3648    9.7097   -1.7374 H   0  0  0  0  0
   14.1843    7.5660   -1.4037 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  6  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  5 46  1  0  0  0
  6  7  1  0  0  0
  6 47  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
  9 48  1  0  0  0
 10 11  1  0  0  0
 10 49  1  0  0  0
 10 50  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 53  1  0  0  0
 13 54  1  0  0  0
 14 55  1  0  0  0
 14 56  1  0  0  0
 15 16  1  0  0  0
 15 57  1  0  0  0
 15 58  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 59  1  0  0  0
 18 19  2  0  0  0
 18 22  1  0  0  0
 19 20  1  0  0  0
 19 60  1  0  0  0
 20 21  2  0  0  0
 20 61  1  0  0  0
 21 62  1  0  0  0
 22 23  1  0  0  0
 22 63  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 35  1  0  0  0
 27 28  2  0  0  0
 27 31  1  0  0  0
 28 29  1  0  0  0
 28 64  1  0  0  0
 29 30  2  0  0  0
 29 65  1  0  0  0
 30 66  1  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
M  CHG  2  26   1  35  -1
M  END

>  <Chemical Name>
CHEMBL3982018

>  <PubChem CID>
118521864

>  <Formula>
C25H31F3N4O3

>  <Molecular Weight>
492.543000

>  <IUPAC Name>
N-[3-[[4-(2-methylbutan-2-ylcarbamoyl)piperidin-1-yl]methyl]phenyl]-1-oxido-6-(trifluoromethyl)pyridin-1-ium-2-carboxamide

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=[N+](C(=CC=C3)C(F)(F)F)[O-]

>  <Isomeric SMILES>
CCC(C)(C)NC(=O)C1CCN(CC1)CC2=CC(=CC=C2)NC(=O)C3=[N+](C(=CC=C3)C(F)(F)F)[O-]

>  <InChI Std. ID>
InChI=1S/C25H31F3N4O3/c1-4-24(2,3)30-22(33)18-11-13-31(14-12-18)16-17-7-5-8-19(15-17)29-23(34)20-9-6-10-21(32(20)35)25(26,27)28/h5-10,15,18H,4,11-14,16H2,1-3H3,(H,29,34)(H,30,33)

>  <InChI Key>
DJQJHFKVRJGZGC-UHFFFAOYSA-N

