
 CHEMBL3983752

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.8758   -0.5380   -1.4346 C   0  0  0  0  0
    1.9746   -0.3490   -0.3705 C   0  0  0  0  0
    1.3169   -0.3488    1.0174 C   0  0  0  0  0
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    2.6234    0.9432   -0.6302 N   0  0  0  0  0
    3.7150    1.4429    0.0577 C   0  0  0  0  0
    4.3216    0.8260    0.9243 O   0  0  0  0  0
    4.0642    2.8732   -0.3443 C   0  0  0  0  0
    4.4557    2.9726   -1.8223 C   0  0  0  0  0
    4.8013    4.4172   -2.1919 C   0  0  0  0  0
    5.8248    5.0303   -1.3393 N   0  0  0  0  0
    5.5003    4.8861    0.0868 C   0  0  0  0  0
    5.1896    3.4525    0.5166 C   0  0  0  0  0
    7.1782    4.5723   -1.6903 C   0  0  0  0  0
    8.2824    5.3485   -0.9998 C   0  0  0  0  0
    8.3447    6.7522   -1.0993 C   0  0  0  0  0
    9.3602    7.4705   -0.4653 C   0  0  0  0  0
   10.3341    6.7724    0.2583 C   0  0  0  0  0
   10.2812    5.3822    0.3686 C   0  0  0  0  0
    9.2602    4.6724   -0.2586 C   0  0  0  0  0
    9.4688    8.8735   -0.4852 N   0  0  0  0  0
    8.5737    9.7965   -0.9784 C   0  0  0  0  0
    7.5186    9.5522   -1.5550 O   0  0  0  0  0
    8.9019   11.2279   -0.7451 C   0  0  0  0  0
   10.1634   11.5911   -0.2736 N   0  0  0  0  0
   10.4330   12.9369   -0.0723 C   0  0  0  0  0
    9.4713   13.9056   -0.3054 C   0  0  0  0  0
    8.2103   13.5539   -0.7541 C   0  0  0  0  0
    7.9226   12.2127   -0.9827 C   0  0  0  0  0
    9.7612   15.1935   -0.0870 F   0  0  0  0  0
   11.0836   10.7465   -0.0013 O   0  0  0  0  0
    1.3020   -0.5307   -2.4449 H   0  0  0  0  0
    0.1370    0.2712   -1.3896 H   0  0  0  0  0
    0.3435   -1.4857   -1.2992 H   0  0  0  0  0
    0.6196    0.4907    1.1223 H   0  0  0  0  0
    2.0587   -0.2571    1.8177 H   0  0  0  0  0
    0.7562   -1.2743    1.1902 H   0  0  0  0  0
    3.4815   -1.4956   -1.4566 H   0  0  0  0  0
    2.4462   -2.4805   -0.4081 H   0  0  0  0  0
    3.7266   -1.4947    0.2921 H   0  0  0  0  0
    2.0958    1.6082   -1.1785 H   0  0  0  0  0
    3.1605    3.4742   -0.1707 H   0  0  0  0  0
    3.6358    2.6319   -2.4650 H   0  0  0  0  0
    5.3036    2.3086   -2.0332 H   0  0  0  0  0
    5.0960    4.4677   -3.2474 H   0  0  0  0  0
    3.8892    5.0240   -2.1188 H   0  0  0  0  0
    6.2906    5.2974    0.7244 H   0  0  0  0  0
    4.6216    5.5113    0.2943 H   0  0  0  0  0
    6.0905    2.8300    0.4451 H   0  0  0  0  0
    4.8941    3.4475    1.5730 H   0  0  0  0  0
    7.3419    4.7062   -2.7684 H   0  0  0  0  0
    7.2948    3.4994   -1.4959 H   0  0  0  0  0
    7.5768    7.2576   -1.6784 H   0  0  0  0  0
   11.1342    7.3072    0.7647 H   0  0  0  0  0
   11.0322    4.8548    0.9504 H   0  0  0  0  0
    9.2268    3.5899   -0.1601 H   0  0  0  0  0
   10.3157    9.2722   -0.0606 H   0  0  0  0  0
   11.4316   13.1379    0.2816 H   0  0  0  0  0
    7.4593   14.3213   -0.9217 H   0  0  0  0  0
    6.9329   11.9234   -1.3339 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
  9 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 12 47  1  0  0  0
 12 48  1  0  0  0
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 13 50  1  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
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 16 53  1  0  0  0
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 17 21  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 21 22  1  0  0  0
 21 57  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 31  1  0  0  0
 26 27  2  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 59  1  0  0  0
 29 60  1  0  0  0
M  CHG  2  25   1  31  -1
M  END

>  <Chemical Name>
CHEMBL3983752

>  <PubChem CID>
118521850

>  <Formula>
C23H29FN4O3

>  <Molecular Weight>
428.508000

>  <IUPAC Name>
N-[3-[[4-(tert-butylcarbamoyl)piperidin-1-yl]methyl]phenyl]-5-fluoro-1-oxidopyridin-1-ium-2-carboxamide

>  <XlogP>
1.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C23H29FN4O3/c1-23(2,3)26-21(29)17-9-11-27(12-10-17)14-16-5-4-6-19(13-16)25-22(30)20-8-7-18(24)15-28(20)31/h4-8,13,15,17H,9-12,14H2,1-3H3,(H,25,30)(H,26,29)

>  <InChI Key>
BGNSXVDEUDTDIJ-UHFFFAOYSA-N

