53986282
  -OEChem-06191308402D

 55 57  0     1  0  0  0  0  0999 V2000
    4.6783   -0.4864    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.2798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -0.5477    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7619    1.1843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    2.0504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.5477    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    1.1230    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.4138    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2619    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.0736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619    1.1843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -0.8768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3695    0.9289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6793    0.5304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1542   -0.2923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8445    0.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2249   -1.9698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4519   -2.8167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988   -2.5898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    2.6932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    2.1609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -1.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.8552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    1.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    2.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.8864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3819   -2.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0719    1.7213    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 16  1  0  0  0  0
  2 20  1  0  0  0  0
  2 54  1  0  0  0  0
  3 20  2  0  0  0  0
  4 28  1  0  0  0  0
  4 55  1  0  0  0  0
  5 28  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 13  2  0  0  0  0
  7 15  1  0  0  0  0
  8 14  1  0  0  0  0
  8 20  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 17  2  0  0  0  0
 10 18  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  2  0  0  0  0
 12 28  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 23  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 27  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 26  2  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
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  2  3  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  1  0  0  0  0
 25 47  1  0  0  0  0
 26 30  1  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 29 30  2  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
M  CHG  1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
53986282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
620

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADCjB3gQyybMMEgisAyTyTACD8KBhCjhI2D24ZJgKIKrgkbGEYAhigAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O4S/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/h4-13,16H,3,14-15H2,1-2H3,(H-,26,27,28,29)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
BOJZYZQFIVRZSX-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
425.153503

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N2O4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
425.5206

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

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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.153503

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  13  8
1  16  8
10  17  8
10  18  8
11  16  8
11  25  8
16  26  8
17  21  8
18  22  8
19  21  8
19  22  8
23  24  1
25  29  8
26  30  8
29  30  8
7  11  8
7  13  8
8  14  3

$$$$