16189307
  -OEChem-05072412372D

 51 53  0     0  0  0  0  0  0999 V2000
    4.3649    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    5.0792   10.6258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7255   10.0877    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    7.7742    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2152    3.3132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6825   10.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3719    9.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0147   11.2445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934    9.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0362   11.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7470    9.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    8.9310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    8.7248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    8.1867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    7.0300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    7.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.9227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    6.0794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    7.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    5.8732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2295   10.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0651   10.9881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3924    8.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9857    9.4623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5411   11.5721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7834   11.8197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8670    9.0158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6246    8.7682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0156   11.6579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4224   11.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0438    9.1862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    8.3145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2076    6.7747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    5.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    8.1747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5620    7.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2965    6.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1118    6.3347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    4.1180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4078    2.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  2  0  0  0  0
  4 20  1  0  0  0  0
  5 21  1  0  0  0  0
  5 23  1  0  0  0  0
  5 47  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  7  9  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 17 23  2  0  0  0  0
 18 21  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
16189307

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAgAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgB/AAAHgAQAAAADAjBngQ+wPPNkACoAzV3VACCgCA1AiAI2aE4ZNgIIPrA1ZGEIYhglgDIyccYicAegAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[6-[(E)-2-(1H-indol-3-yl)vinyl]-1-methyl-pyridin-1-ium-3-yl]-(1-piperidyl)methanone;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
[6-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-3-pyridin-1-iumyl]-(1-piperidinyl)methanone;iodide

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[6-[(E)-2-(1H-indol-3-yl)ethenyl]-1-methyl-pyridin-1-ium-3-yl]-piperidin-1-yl-methanone;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[6-[(E)-2-(1H-indol-3-yl)vinyl]-1-methyl-pyridin-1-ium-3-yl]-piperidino-methanone;iodide

> <PUBCHEM_IUPAC_INCHI>
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

> <PUBCHEM_IUPAC_INCHIKEY>
CCGRILLSWYWEGO-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
473.09641

> <PUBCHEM_MOLECULAR_FORMULA>
C22H24IN3O

> <PUBCHEM_MOLECULAR_WEIGHT>
473.3

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

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

> <PUBCHEM_CACTVS_TPSA>
40

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
473.09641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  14  8
14  16  8
15  16  8
17  18  8
17  23  8
18  21  8
18  24  8
21  25  8
24  26  8
25  27  8
26  27  8
4  13  8
4  15  8
5  21  8
5  23  8

$$$$