54598938
  -OEChem-04262419352D

 38 39  0     0  0  0  0  0  0999 V2000
    4.6482    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    7.5319    2.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2640    3.8326    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    5.3326    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3358    5.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    5.2980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    7.3673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6659    4.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    5.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    3.8326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    5.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3979    4.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    7.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.9526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    4.6780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8218    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.9872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.7126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    6.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1289    4.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5319    6.4526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9349    5.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0688    2.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8009    4.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  1  0  0  0  0
  2 37  1  0  0  0  0
  3 22  1  0  0  0  0
  3 38  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  2  0  0  0  0
  6  9  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 14  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 17  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
54598938

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
370

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAgAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgAACAAADAyBngQyxvMMEgCgAyRiRACCgCAhIiAI2CA+7JgJJuLCkZOEcAlkwBHJ2AeQwJAOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(E)-2-(1-methylquinolin-1-ium-2-yl)vinyl]pyrocatechol;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15NO2.HI/c1-19-15(10-8-14-4-2-3-5-16(14)19)9-6-13-7-11-17(20)18(21)12-13;/h2-12,21H,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
OLEOYGCGGZJTGB-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
405.02258

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16INO2

> <PUBCHEM_MOLECULAR_WEIGHT>
405.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=C(C=CC2=CC=CC=C21)C=CC3=CC(=C(C=C3)O)O.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=C(C=CC2=CC=CC=C21)/C=C/C3=CC(=C(C=C3)O)O.[I-]

> <PUBCHEM_CACTVS_TPSA>
44.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.02258

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
14  15  8
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8
4  5  8
4  7  8
5  10  8
5  6  8
6  12  8
6  9  8
7  8  8
8  9  8

$$$$