54604878
  -OEChem-05082411412D

 33 34  0     0  0  0  0  0  0999 V2000
    4.3997    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    9.2988    3.9001    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.9614    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.5709    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    6.5214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    3.9001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.3862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1152    6.3288    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7185    7.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    6.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    5.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.3632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    5.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    2.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    5.3031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    2.4972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 20  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
54604878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
325

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6AABEAgAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiQywbMMEAikAyRiRACD8KBhDzhI2Dw4ZpgIIKLhk5GEIAhggADoyAcQgAAOBAAAAAAAAQAIAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(E)-2-(4-chlorophenyl)vinyl]-3-methyl-1,3-benzothiazol-3-ium;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(<I>E</I>)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium;iodide

> <PUBCHEM_IUPAC_NAME>
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(E)-2-(4-chlorophenyl)ethenyl]-3-methyl-1,3-benzothiazol-3-ium;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(E)-2-(4-chlorophenyl)vinyl]-3-methyl-1,3-benzothiazol-3-ium;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13ClNS.HI/c1-18-14-4-2-3-5-15(14)19-16(18)11-8-12-6-9-13(17)10-7-12;/h2-11H,1H3;1H/q+1;/p-1/b11-8+;

> <PUBCHEM_IUPAC_INCHIKEY>
QUDXHZHAWBZDDO-YGCVIUNWSA-M

> <PUBCHEM_EXACT_MASS>
412.95020

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13ClINS

> <PUBCHEM_MOLECULAR_WEIGHT>
413.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)Cl.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)Cl.[I-]

> <PUBCHEM_CACTVS_TPSA>
32.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
412.95020

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
12  13  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  6  8
3  7  8
4  5  8
4  7  8
5  6  8
5  8  8
6  10  8
8  12  8

$$$$