16187754
  -OEChem-05072419592D

 49 51  0     0  0  0  0  0  0999 V2000
    4.9957    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    6.7076    4.6483    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9029    6.0421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    4.5534    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.8747    6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7998    5.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    5.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747    5.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    5.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    4.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1586    6.7100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    3.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    6.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678    6.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3747    7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    5.3853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    6.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8747    6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    4.5187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3747    7.1174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3648    7.6885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4418    6.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3358    3.0534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    5.0326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357    6.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747    6.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    3.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5833    6.9412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310    6.1836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4138    2.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8124    3.6611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6047    6.3634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0647    7.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847    4.8484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2018    7.1734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    3.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6847    7.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9715    7.5606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4927    8.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582    7.8163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4490    7.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0258    3.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7988    2.7434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6458    2.5165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747    5.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4947    6.2513    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8747    6.8713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 11  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  2  0  0  0  0
  5 15  1  0  0  0  0
  6 10  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  2  0  0  0  0
 10 27  1  0  0  0  0
 11 21  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 23  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 17  1  0  0  0  0
 13 22  2  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 20  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 24  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
 22 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  2  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
16187754

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
490

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAgAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFix9AAAHAQAAAAADAjBXgQywfMMEAigAyRiRACCgCBhCjAI2Dw4ZJgIIOLgkZGEIAhggADIyAcQgIAOCAAAgAACAQAQAAEAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-6-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
(2E)-3-ethyl-2-[(1-ethyl-2-quinolin-1-iumyl)methylidene]-6-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>E</I>)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_NAME>
(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-6-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2E)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylene]-6-methyl-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N2S.HI/c1-4-23-18(12-11-17-8-6-7-9-19(17)23)15-22-24(5-2)20-13-10-16(3)14-21(20)25-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
UOHMZCIULLCGBK-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
474.06267

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23IN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
474.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=C(C=C(C=C2)C)SC1=CC3=[N+](C4=CC=CC=C4C=C3)CC.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN\1C2=C(C=C(C=C2)C)S/C1=C/C3=[N+](C4=CC=CC=C4C=C3)CC.[I-]

> <PUBCHEM_CACTVS_TPSA>
32.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
474.06267

> <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>
13  17  8
13  22  8
14  17  8
15  20  8
16  18  8
18  20  8
19  24  8
22  25  8
24  25  8
4  7  8
4  9  8
5  15  8
5  8  8
7  14  8
8  16  8
9  13  8
9  19  8

$$$$