54172093
  -OEChem-04192419432D

 52 55  0     1  0  0  0  0  0999 V2000
    4.6783   -0.7555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.7813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.0493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.8540    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2619    0.0493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.9153    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2619    0.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.8168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.6828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    0.3784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    1.5125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    2.2924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.3537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    1.4522    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    2.0913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    2.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7249    1.4713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    2.9629    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    3.0103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    2.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.2798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6419   -1.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819   -1.6828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.0858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8819    1.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 22  1  0  0  0  0
  2 52  1  0  0  0  0
  3 22  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
  9 30  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 21  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 20  2  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 23 24  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 27  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
54172093

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgB9AAAHgQACAAADCjB3gQyybMMEgisAyTyTACD8KBhCjhI2D24ZJgKIOLgkbGEYAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O2S/c1-3-25-21-11-7-8-12-22(21)29-23(25)18-13-15-20(16-14-18)26(17(2)24(27)28)19-9-5-4-6-10-19/h4-17H,3H2,1-2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
NMBOWWQNCRGBFS-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
6.1

> <PUBCHEM_EXACT_MASS>
403.14802415

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23N2O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C4=CC=CC=C4)C(C)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=C(SC2=CC=CC=C21)C3=CC=C(C=C3)N(C4=CC=CC=C4)C(C)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.14802415

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  6  8
10  15  8
10  16  8
12  20  8
13  15  8
14  16  8
17  25  8
17  26  8
18  23  8
20  24  8
23  24  8
25  27  8
26  28  8
27  29  8
28  29  8
4  6  8
4  7  8
7  12  8
7  18  8
8  13  8
8  14  8
9  19  3

$$$$