59094908
  -OEChem-04262404062D

 53 53  0     1  0  0  0  0  0999 V2000
    4.6783   -0.5950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.8078    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   13.7940   -2.8078    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   11.2619    1.9418    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.7619    1.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9676   -1.8230    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   13.3752   -0.1954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.0145    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.6562    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.9650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.2098    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7619   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.1712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.6562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016   -1.1803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    2.5847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    2.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -0.1888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    1.5646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    2.2991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.1932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4265    0.3776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5029    1.2511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6294    1.3275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.7467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.0592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 30  2  0  0  0  0
  6 32  1  0  0  0  0
  7 32  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 20  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 19  2  0  0  0  0
 14 24  1  0  0  0  0
 14 30  1  0  0  0  0
 14 35  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 27  1  0  0  0  0
 16 36  1  0  0  0  0
 17 21  2  3  0  0  0
 17 37  1  0  0  0  0
 18 21  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 28  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 23 26  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 28  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 31  2  0  0  0  0
 29 52  1  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
M  CHG  5   2   1   3   1   4  -1   6  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
59094908

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7ODBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADCjB3gQyybMMEAisAyT2TACD8KBhCjhI2D24ZNgKJKLgkbGEIAhggAD4yMcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
disodium;2-[N-[(Z)-2-carboxylatovinyl]-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
disodium;2-[N-[(Z)-2-carboxylatoethenyl]-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
disodium;2-[<I>N</I>-[(<I>Z</I>)-2-carboxylatoethenyl]-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate

> <PUBCHEM_IUPAC_NAME>
disodium;2-[N-[(Z)-2-carboxylatoethenyl]-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
disodium;2-[[4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-[(Z)-3-oxidanidyl-3-oxidanylidene-prop-1-enyl]amino]propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
disodium;2-[N-[(Z)-2-carboxylatovinyl]-4-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O4S.2Na/c1-3-24-19-6-4-5-7-20(19)30-21(24)13-10-17-8-11-18(12-9-17)25(15-14-22(26)27)16(2)23(28)29;;/h4-16H,3H2,1-2H3,(H-,26,27,28,29);;/q;2*+1/p-1/b15-14-;;

> <PUBCHEM_IUPAC_INCHIKEY>
KEUPKXDLRSOEPE-GEKVWEGFSA-M

> <PUBCHEM_EXACT_MASS>
467.10174189

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N2Na2O4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
467.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=C(SC2=CC=CC=C21)C=CC3=CC=C(C=C3)N(/C=C\C(=O)[O-])C(C)C(=O)[O-].[Na+].[Na+]

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
467.10174189

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_NONSTANDARDBOND>
2  4  7
3  6  7

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  13  8
10  13  8
10  16  8
13  19  8
14  24  3
15  22  8
15  23  8
16  27  8
17  21  1
18  25  8
18  26  8
19  28  8
22  25  8
23  26  8
27  28  8
8  10  8
8  11  8

$$$$