5473758
  -OEChem-05142407342D

 50 53  0     0  0  0  0  0  0999 V2000
    9.3568   -1.9192    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.7820    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7506   -1.1144    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6783    2.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -2.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4184   -0.3701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.3420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258   -2.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0938   -3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3970   -0.5764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.5867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8258   -3.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -4.0862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6497    0.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8921   -0.0425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    3.0499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    3.8298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3628   -2.2762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2067    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5569   -3.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2691   -1.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0036   -0.7042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5248    0.0303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    4.5003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    4.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    3.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.3916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.1236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3628   -3.8962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3967    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9598   -4.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.7767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.6823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.1837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  6 14  2  0  0  0  0
  7 17  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 19  1  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 20  2  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 22  1  0  0  0  0
 14 33  1  0  0  0  0
 15 23  1  0  0  0  0
 15 34  1  0  0  0  0
 16 24  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 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 25  2  0  0  0  0
 19 42  1  0  0  0  0
 20 26  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
5473758

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB9AAAHAQAAAAACAjBVgQywbMMEAikASRiRACD8KBhCjhI2Dw4ZJgIIKLgkZGEIAhggADoyAcQAAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

> <PUBCHEM_IUPAC_CAS_NAME>
(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>Z</I>)-3-ethyl-2-[(2<I>E</I>,4<I>E</I>)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

> <PUBCHEM_IUPAC_NAME>
(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2Z)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-1,3-benzothiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H23N2S2/c1-3-24-18-12-8-10-14-20(18)26-22(24)16-6-5-7-17-23-25(4-2)19-13-9-11-15-21(19)27-23/h5-17H,3-4H2,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
FYXWDSGGZAMYFZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7

> <PUBCHEM_EXACT_MASS>
391.13026609

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N2S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
391.6

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

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

> <PUBCHEM_CACTVS_TPSA>
60.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
391.13026609

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  8  8
11  15  8
12  16  8
13  21  8
14  22  8
15  23  8
16  24  8
21  23  8
22  24  8
3  5  8
3  8  8
5  11  8
5  13  8
6  12  8
6  14  8

$$$$