59094909
  -OEChem-05132409162D

 53 55  0     1  0  0  0  0  0999 V2000
    4.6783   -0.6175    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    1.9193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    1.0532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9676   -1.8456    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3752   -0.2180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9919    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7619   -0.6788    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.9425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619    0.1872    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.7619   -0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.1487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0279    0.8300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    1.0532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2619   -1.5448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2016   -1.2028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    2.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    2.0298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7368   -0.2113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    0.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0953    1.5420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5741    2.2765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8396    2.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.2158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4265    0.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5029    1.2285    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6294    1.3049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.7241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519   -2.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5719   -2.0818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9519    2.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8600   -2.4562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 28  1  0  0  0  0
  2 52  1  0  0  0  0
  3 28  2  0  0  0  0
  4 30  1  0  0  0  0
  4 53  1  0  0  0  0
  5 30  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 18  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  2  0  0  0  0
 12 24  1  0  0  0  0
 12 28  1  0  0  0  0
 12 33  1  0  0  0  0
 13 20  2  0  0  0  0
 13 21  1  0  0  0  0
 14 25  1  0  0  0  0
 14 34  1  0  0  0  0
 15 19  2  3  0  0  0
 15 35  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 16 23  1  0  0  0  0
 17 26  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 21 42  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
M  CHG  1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
59094909

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
660

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADCjB3gQyybMMEgisAyT2TACD8KBhCjhI2D24ZNgKJKLgkbGEYAhggAD42McQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
2-[N-[(Z)-2-carboxyethenyl]-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]-[(Z)-3-oxidanyl-3-oxidanylidene-prop-1-enyl]amino]propanoic acid

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22N2O4S/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)/p+1/b15-14-

> <PUBCHEM_IUPAC_INCHIKEY>
OREHTGQETKKVIO-PFONDFGASA-O

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
423.13785339

> <PUBCHEM_MOLECULAR_FORMULA>
C23H23N2O4S+

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5

> <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

> <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

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.13785339

> <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>
1

> <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  11  8
1  9  8
11  17  8
12  24  3
13  20  8
13  21  8
14  25  8
15  19  1
16  22  8
16  23  8
17  26  8
20  22  8
21  23  8
25  26  8
6  8  8
6  9  8
8  11  8
8  14  8

$$$$