44620977
  -OEChem-06181319542D

 41 42  0     0  0  0  0  0  0999 V2000
    3.2884    0.0000    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    3.3126    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024    8.9303    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0812    4.9220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6648    4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3919    5.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.6173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    4.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3704    6.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6811    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0132    7.7736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6596    7.2355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3239    8.7241    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9702    8.1860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6130    9.8809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2738    2.7232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9778    6.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    3.3073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    3.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848    4.1173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6648    4.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7845    5.6173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    4.5804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4066    7.6458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0736    6.7740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9098    9.1856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5769    8.3139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2024    9.6882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8057   10.4702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0237   10.0735    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2884    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 12  2  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
44620977

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAgAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgB/AAAHAAQAAAADAjBHgQ+wPPNkACgAzRnRACCgCAxAiAI2SA4ZJgIIOLAkZGEIAhgkADIyAcQgMAOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,5-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vinyl]-1H-indole;hydroiodide

> <PUBCHEM_IUPAC_CAS_NAME>
2,5-dimethyl-3-[(E)-2-(1-methyl-4-pyridin-1-iumyl)ethenyl]-1H-indole;hydroiodide

> <PUBCHEM_IUPAC_NAME>
2,5-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole;hydroiodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,5-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)ethenyl]-1H-indole;hydroiodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,5-dimethyl-3-[(E)-2-(1-methylpyridin-1-ium-4-yl)vinyl]-1H-indole;hydroiodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N2.HI/c1-13-4-7-18-17(12-13)16(14(2)19-18)6-5-15-8-10-20(3)11-9-15;/h4-12H,1-3H3;1H/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
YKOSSXUIKLPQDO-UHFFFAOYSA-O

> <PUBCHEM_EXACT_MASS>
391.067122

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20IN2+

> <PUBCHEM_MOLECULAR_WEIGHT>
391.26927

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)NC(=C2C=CC3=CC=[N+](C=C3)C)C.I

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)NC(=C2/C=C/C3=CC=[N+](C=C3)C)C.I

> <PUBCHEM_CACTVS_TPSA>
19.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.067122

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  12  8
16  17  8
16  18  8
17  19  8
18  20  8
2  6  8
2  7  8
3  19  8
3  20  8
4  5  8
4  6  8
4  8  8
5  7  8
6  9  8
8  10  8
9  12  8

$$$$