6364517
  -OEChem-05122415302D

 50 52  0     0  0  0  0  0  0999 V2000
    4.7707    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    6.3937    5.2830    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    7.1181    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7875    6.0877    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.2152    8.7276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    5.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    6.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    7.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4554    6.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    9.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    4.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    7.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    7.0568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    7.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628    4.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1307    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4339    6.6258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   10.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    6.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8628    3.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    8.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    3.1159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.4228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6866    7.4073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9290    7.1597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    9.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084   10.1660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    7.5938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    8.4598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997    4.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    9.5428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5938    3.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3060    6.0191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0406    6.4980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5617    7.2325    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195   10.8365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   10.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966   10.0083    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619    6.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4888    5.6538    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3358    5.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3997    3.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    8.7328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9967    2.4959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.1128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  2  0  0  0  0
  7 13  1  0  0  0  0
  7 18  2  0  0  0  0
  8 15  1  0  0  0  0
  9 16  2  0  0  0  0
 10 21  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 22  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 13 20  2  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 14 23  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 24  1  0  0  0  0
 17 34  1  0  0  0  0
 18 25  1  0  0  0  0
 18 35  1  0  0  0  0
 19 26  1  0  0  0  0
 19 36  1  0  0  0  0
 20 27  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 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
6364517

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABgAgAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHAQAAAAADAjBVgQywbMMEAikAyRiRACD8KBhCjhI2Dw4ZJgIIKLgkZGEIAhggADoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-3-ethyl-2-[(<I>E</I>)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_NAME>
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-2-methyl-prop-2-enylidene]-1,3-benzothiazole;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N2S2.HI/c1-4-23-17-10-6-8-12-19(17)25-21(23)14-16(3)15-22-24(5-2)18-11-7-9-13-20(18)26-22;/h6-15H,4-5H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
SAEMBGFHGROQJZ-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
506.03474

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23IN2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
506.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2SC1=CC(=CC3=[N+](C4=CC=CC=C4S3)CC)C.[I-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN\1C2=CC=CC=C2S/C1=C\C(=C\C3=[N+](C4=CC=CC=C4S3)CC)\C.[I-]

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.03474

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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  19  8
13  20  8
17  24  8
18  25  8
19  26  8
2  12  8
2  8  8
20  27  8
24  26  8
25  27  8
4  6  8
4  8  8
6  12  8
6  17  8
7  13  8
7  18  8

$$$$