53678858
  -OEChem-05112408102D

 51 53  0     1  0  0  0  0  0999 V2000
    4.6783    0.9766    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    2.5860    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
   11.7619   -4.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    3.5366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2813    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
    2.8660    2.7813    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
    6.2619    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    4.2809    0.0000 C   0  0  0  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
    9.2619    1.7813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2813    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    0.9153    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
    9.2619   -1.6828    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
    9.7619   -2.5488    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
   10.7619   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.4148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    3.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    4.0245    0.0000 H   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
    2.8660    3.4013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719    2.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    4.6949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    4.7423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    3.8668    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.4877    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
    1.4631    2.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9713    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.3784    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
    8.6419   -1.6828    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
    9.4519   -3.0858    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
   11.8819    1.7813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 23  1  0  0  0  0
  2 51  1  0  0  0  0
  3 23  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 17  1  0  0  0  0
  6 29  3  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 14  1  0  0  0  0
  9 16  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 15  2  0  0  0  0
 11 18  1  0  0  0  0
 11 23  1  0  0  0  0
 11 32  1  0  0  0  0
 12 19  1  0  0  0  0
 12 33  1  0  0  0  0
 13 24  2  0  0  0  0
 13 25  1  0  0  0  0
 14 21  2  0  0  0  0
 14 34  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 22  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  2  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 28 29  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
53678858

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
662

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADCjB3gQyybMMEgi8ByT2TACj8KBhCjhI2D24ZJgKoKLgkbGEYAhggAD4yA8QgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O2S/c1-3-25-20-8-4-5-9-21(20)29-22(25)10-6-7-15-26(17(2)23(27)28)19-13-11-18(16-24)12-14-19/h4-15,17H,3H2,1-2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
KALDKPMNZKOTAD-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
404.14327313

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22N3O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
404.5

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

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

> <PUBCHEM_CACTVS_TPSA>
96.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.14327313

> <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>
2

> <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  10  8
1  8  8
10  15  8
11  18  3
12  19  8
13  24  8
13  25  8
15  20  8
19  20  8
24  26  8
25  27  8
26  28  8
27  28  8
4  7  8
4  8  8
7  10  8
7  12  8

$$$$