5477219
  -OEChem-04252404182D

 55 57  0     0  0  0  0  0  0999 V2000
    4.6783   -0.3225    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619   -2.1158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    1.3483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.9818    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    2.2143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.3838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.2870    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.9818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793   -1.4618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695   -1.8604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    1.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.6943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    1.9455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    2.7254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445   -1.0377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    0.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    1.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    1.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    1.0192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.7867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.9207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    3.3959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    3.4433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    2.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719   -2.6527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719    1.8852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 29  1  0  0  0  0
  2 54  1  0  0  0  0
  3 30  1  0  0  0  0
  3 55  1  0  0  0  0
  4 29  2  0  0  0  0
  5 30  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 16  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 23  2  0  0  0  0
 12 20  1  0  0  0  0
 13 26  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 25  2  0  0  0  0
 15 29  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 30  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  2  0  0  0  0
 18 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 19 24  1  0  0  0  0
 20 24  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 28  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  2  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5477219

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
588

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjB3gQyybMMEgisAyTyTACD8KBhCjhI2D04ZJgIIKrgkZGEYAhigADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[<I>N</I>-(2-carboxyethyl)-4-[(<I>E</I>)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid

> <PUBCHEM_IUPAC_NAME>
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]anilino]propanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[[4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]phenyl]-(3-hydroxy-3-oxopropyl)amino]propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[N-(2-carboxyethyl)-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]anilino]propionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O4S/c1-2-25-19-5-3-4-6-20(19)30-21(25)12-9-17-7-10-18(11-8-17)24(15-13-22(26)27)16-14-23(28)29/h3-12H,2,13-16H2,1H3,(H-,26,27,28,29)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
AKFLIHTZSWFSIK-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
425.15350346

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N2O4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(CCC(=O)O)CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.15350346

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  14  8
10  17  8
10  18  8
11  14  8
11  23  8
14  25  8
17  21  8
18  22  8
19  21  8
19  22  8
23  27  8
25  28  8
27  28  8
7  11  8
7  12  8

$$$$