54603240
  -OEChem-05062410152D

 44 45  0     0  0  0  0  0  0999 V2000
    5.0804    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    8.3960    2.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1280    3.8308    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    5.3308    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1998    5.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    5.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    4.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    7.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    5.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9319    6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3059    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    6.8516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3998    5.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1998    3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    7.3550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    5.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5300    4.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    5.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    3.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    5.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2620    4.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2779    3.7482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    4.4385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659    7.9508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    4.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4688    7.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3131    7.9854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8641    5.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7979    4.7108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8898    4.3678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6629    3.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5098    3.2939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8478    7.8907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2237    6.8192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6639    6.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9930    4.0208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3960    6.4508    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7990    5.6408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9329    2.5208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6650    4.1408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 22  1  0  0  0  0
  2 43  1  0  0  0  0
  3 24  1  0  0  0  0
  3 44  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  2  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 39  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 23 42  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
54603240

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
410

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAgAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAzBngQyxvMMEgCgAyRiRACCgCAhIiAI2CA+7JgJJuLCkZOEcAlkwBHJ2AeQwNAOKAADAAACQABQAAYAAASAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-2-(1-ethyl-6-methyl-quinolin-1-ium-2-yl)vinyl]benzene-1,2-diol;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-2-(1-ethyl-6-methyl-2-quinolin-1-iumyl)ethenyl]benzene-1,2-diol;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-2-(1-ethyl-6-methylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol;iodide

> <PUBCHEM_IUPAC_NAME>
4-[(E)-2-(1-ethyl-6-methylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-2-(1-ethyl-6-methyl-quinolin-1-ium-2-yl)ethenyl]benzene-1,2-diol;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-2-(1-ethyl-6-methyl-quinolin-1-ium-2-yl)vinyl]pyrocatechol;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H19NO2.HI/c1-3-21-17(8-5-15-6-11-19(22)20(23)13-15)9-7-16-12-14(2)4-10-18(16)21;/h4-13,23H,3H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
GUCGFKROMUMHKE-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
433.05388

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20INO2

> <PUBCHEM_MOLECULAR_WEIGHT>
433.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+]1=C(C=CC2=C1C=CC(=C2)C)C=CC3=CC(=C(C=C3)O)O.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=C(C=CC2=C1C=CC(=C2)C)/C=C/C3=CC(=C(C=C3)O)O.[I-]

> <PUBCHEM_CACTVS_TPSA>
44.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.05388

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  14  8
12  13  8
13  14  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
4  5  8
4  7  8
5  10  8
5  6  8
6  12  8
6  9  8
7  11  8
9  11  8

$$$$