
 MLS000698167

 51 53  0  0  0  0  0  0  0  0999 V2000
    1.2347    0.2262    1.5684 C   0  0  0  0  0
    2.4994    0.0692    0.8242 N   0  0  0  0  0
    3.1643    1.1024    0.1725 C   0  0  0  0  0
    4.3766    0.8062   -0.4905 C   0  0  0  0  0
    4.8793   -0.4858   -0.5036 C   0  0  0  0  0
    4.1937   -1.5234    0.1264 C   0  0  0  0  0
    3.0107   -1.2041    0.8128 C   0  0  0  0  0
    4.7966   -2.9048    0.1062 C   0  0  0  0  0
    6.0177   -2.9650    0.0347 O   0  0  0  0  0
    4.0747   -4.0870    0.1651 N   0  0  0  0  0
    2.6187   -4.1678    0.0116 C   0  0  0  0  0
    2.2692   -5.1094   -1.1494 C   0  0  0  0  0
    2.9322   -6.4755   -0.9576 C   0  0  0  0  0
    4.4493   -6.2944   -0.8500 C   0  0  0  0  0
    4.7743   -5.3671    0.3249 C   0  0  0  0  0
    2.6337    2.5224    0.1678 C   0  0  0  0  0
    3.2499    3.5714   -0.4214 C   0  0  0  0  0
    2.6875    4.9442   -0.3894 C   0  0  0  0  0
    1.4994    5.3835    0.2004 C   0  0  0  0  0
    1.3552    6.7142    0.0053 N   0  0  0  0  0
    2.4283    7.1205   -0.6948 C   0  0  0  0  0
    2.7159    8.4128   -1.1274 C   0  0  0  0  0
    3.9057    8.6168   -1.8509 C   0  0  0  0  0
    4.7708    7.5318   -2.1210 C   0  0  0  0  0
    4.4508    6.2378   -1.6696 C   0  0  0  0  0
    3.2640    6.0667   -0.9544 C   0  0  0  0  0
    1.2126    0.6938   -3.0607 I   0  0  0  0  0
    0.7970    1.2303    1.5919 H   0  0  0  0  0
    1.3856   -0.0754    2.6270 H   0  0  0  0  0
    0.4615   -0.4362    1.1209 H   0  0  0  0  0
    4.9534    1.5515   -1.0081 H   0  0  0  0  0
    5.8103   -0.6781   -1.0232 H   0  0  0  0  0
    2.4969   -1.9717    1.3749 H   0  0  0  0  0
    2.1362   -3.2179   -0.2630 H   0  0  0  0  0
    2.1746   -4.5616    0.9520 H   0  0  0  0  0
    1.1658   -5.2286   -1.2188 H   0  0  0  0  0
    2.6321   -4.6628   -2.1017 H   0  0  0  0  0
    2.5435   -6.9547   -0.0316 H   0  0  0  0  0
    2.6910   -7.1337   -1.8193 H   0  0  0  0  0
    4.9368   -7.2817   -0.6991 H   0  0  0  0  0
    4.8404   -5.8494   -1.7913 H   0  0  0  0  0
    4.4317   -5.8456    1.2688 H   0  0  0  0  0
    5.8774   -5.2605    0.4000 H   0  0  0  0  0
    1.7094    2.7426    0.6597 H   0  0  0  0  0
    4.1861    3.4532   -0.9389 H   0  0  0  0  0
    0.7808    4.7813    0.7390 H   0  0  0  0  0
    0.5625    7.3077    0.3367 H   0  0  0  0  0
    2.0462    9.2359   -0.9143 H   0  0  0  0  0
    4.1597    9.6087   -2.2016 H   0  0  0  0  0
    5.6842    7.6967   -2.6779 H   0  0  0  0  0
    5.1112    5.4060   -1.8745 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  2  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 33  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 13 39  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 14 41  1  0  0  0
 15 42  1  0  0  0
 15 43  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 45  1  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 23 24  2  0  0  0
 23 49  1  0  0  0
 24 25  1  0  0  0
 24 50  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
M  CHG  2   2   1  27  -1
M  END

>  <Chemical Name>
MLS000698167

>  <PubChem CID>
16189307

>  <Formula>
C22H24IN3O

>  <Molecular Weight>
473.358000

>  <IUPAC Name>
[6-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methylpyridin-1-ium-3-yl]-piperidin-1-ylmethanone;iodide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C[N+]1=C(C=CC(=C1)C(=O)N2CCCCC2)C=CC3=CNC4=CC=CC=C43.[I-]

>  <Isomeric SMILES>
C[N+]1=C(C=CC(=C1)C(=O)N2CCCCC2)/C=C/C3=CNC4=CC=CC=C43.[I-]

>  <InChI Std. ID>
InChI=1S/C22H23N3O.HI/c1-24-16-18(22(26)25-13-5-2-6-14-25)10-12-19(24)11-9-17-15-23-21-8-4-3-7-20(17)21;/h3-4,7-12,15-16H,2,5-6,13-14H2,1H3;1H

>  <InChI Key>
CCGRILLSWYWEGO-UHFFFAOYSA-N

