
 CHEMBL219211

 47 49  0  0  0  0  0  0  0  0999 V2000
   -0.8448    8.8449   -2.1554 C   0  0  0  0  0
   -1.4893    7.6020   -2.7081 C   0  0  0  0  0
   -1.0460    6.3046   -2.3700 C   0  0  0  0  0
   -1.6749    5.1988   -2.9582 C   0  0  0  0  0
   -2.7365    5.3612   -3.8527 C   0  0  0  0  0
   -3.1799    6.6373   -4.1685 C   0  0  0  0  0
   -2.5649    7.7528   -3.6044 C   0  0  0  0  0
   -4.6230    6.8623   -5.3678 Br  0  0  0  0  0
    0.0118    6.1586   -1.4478 N   0  0  0  0  0
    0.7723    5.0317   -1.2020 C   0  0  0  0  0
    0.6138    3.9205   -1.7033 O   0  0  0  0  0
    1.8958    5.2503   -0.1804 C   0  0  0  0  0
    2.2633    6.6828    0.0313 N   0  0  0  0  0
    2.9559    7.2396   -1.1447 C   0  0  0  0  0
    3.3694    8.6986   -0.8976 C   0  0  0  0  0
    4.2941    8.8634    0.3266 C   0  0  0  0  0
    3.6085    8.1642    1.5189 C   0  0  0  0  0
    3.1707    6.7371    1.1995 C   0  0  0  0  0
    5.7492    8.4576    0.1156 C   0  0  0  0  0
    6.2472    7.8912   -1.0774 C   0  0  0  0  0
    7.5922    7.5499   -1.2132 C   0  0  0  0  0
    8.4713    7.7850   -0.1720 C   0  0  0  0  0
    7.9941    8.3854    0.9871 C   0  0  0  0  0
    6.6578    8.7419    1.1437 N   0  0  0  0  0
    6.3074    9.3342    2.2144 O   0  0  0  0  0
    0.2408    8.8098   -2.2945 H   0  0  0  0  0
   -1.0774    8.9521   -1.0918 H   0  0  0  0  0
   -1.1977    9.7435   -2.6727 H   0  0  0  0  0
   -1.3752    4.1822   -2.7223 H   0  0  0  0  0
   -3.2074    4.4822   -4.2849 H   0  0  0  0  0
   -2.9184    8.7478   -3.8667 H   0  0  0  0  0
    0.3448    6.9840   -0.9578 H   0  0  0  0  0
    2.7698    4.6704   -0.5019 H   0  0  0  0  0
    1.5234    4.8226    0.7592 H   0  0  0  0  0
    2.3022    7.2334   -2.0229 H   0  0  0  0  0
    3.8194    6.6188   -1.4036 H   0  0  0  0  0
    3.8259    9.1225   -1.7993 H   0  0  0  0  0
    2.4573    9.2876   -0.7233 H   0  0  0  0  0
    4.3257    9.9405    0.5463 H   0  0  0  0  0
    4.2404    8.1413    2.4114 H   0  0  0  0  0
    2.7181    8.7449    1.7984 H   0  0  0  0  0
    4.0561    6.1074    1.0385 H   0  0  0  0  0
    2.6509    6.3419    2.0815 H   0  0  0  0  0
    5.6070    7.7155   -1.9358 H   0  0  0  0  0
    7.9477    7.1075   -2.1413 H   0  0  0  0  0
    9.5220    7.5255   -0.2627 H   0  0  0  0  0
    8.6012    8.6361    1.8436 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 31  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 17 41  1  0  0  0
 18 42  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  2  0  0  0
 23 47  1  0  0  0
 24 25  1  0  0  0
M  CHG  2  24   1  25  -1
M  END

>  <Chemical Name>
CHEMBL219211

>  <PubChem CID>
10024158

>  <Formula>
C19H22BrN3O2

>  <Molecular Weight>
404.308000

>  <IUPAC Name>
N-(4-bromo-2-methylphenyl)-2-[4-(1-oxidopyridin-1-ium-2-yl)piperidin-1-yl]acetamide

>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C=CC(=C1)Br)NC(=O)CN2CCC(CC2)C3=CC=CC=[N+]3[O-]

>  <Isomeric SMILES>
CC1=C(C=CC(=C1)Br)NC(=O)CN2CCC(CC2)C3=CC=CC=[N+]3[O-]

>  <InChI Std. ID>
InChI=1S/C19H22BrN3O2/c1-14-12-16(20)5-6-17(14)21-19(24)13-22-10-7-15(8-11-22)18-4-2-3-9-23(18)25/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,21,24)

>  <InChI Key>
APIXWEBCJZXAKC-UHFFFAOYSA-N

