11957207
  -OEChem-05052417392D

 48 49  0     0  0  0  0  0  0999 V2000
    5.8537    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    1.4030    5.3424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.8424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8969    3.9764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8133    4.0376    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.8133    5.6471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    5.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3969    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6233    6.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5059    6.5987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3969    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1240    3.0871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    5.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8969    3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8969    3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3969    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    3.1103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3969    4.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8969    3.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.8424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9869    5.7313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1255    6.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2598    6.7357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0959    6.7893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    7.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9159    6.4081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.4624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.2224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7069    5.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5346    2.8945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3166    2.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7133    3.2797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.0324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5869    3.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869    2.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0869    5.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7069    2.5734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7069    5.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.3793    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    5.3055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2069    3.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 19  1  0  0  0  0
  2 26  1  0  0  0  0
  3 19  2  0  0  0  0
  4 25  1  0  0  0  0
  4 48  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 17  2  0  0  0  0
 13 34  1  0  0  0  0
 14 18  2  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
11957207

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAgAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAEABQAAAHgAACAAADgyBmAYyzoMABgCoAyTyTACCAAAlIgAIiAE+bNgIJjLCtZuEcQhkwBFI+YeY2fOfqAACAAACAABQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-[(E)-2-(4-hydroxyphenyl)vinyl]-1,3,3-trimethyl-indol-1-ium-5-carboxylate;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl-5-indol-1-iumcarboxylic acid methyl ester;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-[(<I>E</I>)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate;iodide

> <PUBCHEM_IUPAC_NAME>
methyl 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethylindol-1-ium-5-carboxylate;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-[(E)-2-(4-hydroxyphenyl)ethenyl]-1,3,3-trimethyl-indol-1-ium-5-carboxylate;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-(4-hydroxyphenyl)vinyl]-1,3,3-trimethyl-indol-1-ium-5-carboxylic acid methyl ester;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21NO3.HI/c1-21(2)17-13-15(20(24)25-4)8-11-18(17)22(3)19(21)12-7-14-5-9-16(23)10-6-14;/h5-13H,1-4H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
ZJTWHJGIXFUEQE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
463.06444

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22INO3

> <PUBCHEM_MOLECULAR_WEIGHT>
463.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=C(C=CC(=C2)C(=O)OC)[N+](=C1C=CC3=CC=C(C=C3)O)C)C.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2=C(C=CC(=C2)C(=O)OC)[N+](=C1/C=C/C3=CC=C(C=C3)O)C)C.[I-]

> <PUBCHEM_CACTVS_TPSA>
49.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
463.06444

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
13  17  8
16  17  8
20  21  8
20  22  8
21  23  8
22  24  8
23  25  8
24  25  8
7  12  8
7  9  8
9  13  8

$$$$