54582345
  -OEChem-05072418062D

 60 61  0     0  0  0  0  0  0999 V2000
    3.2152    2.3303    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6188   11.1061    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9849   12.4721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9849   10.7401    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8115    8.2799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5223    7.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   11.6061    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3509   13.1061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    3.9397    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7988    1.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    4.8903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    5.6346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    6.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    3.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.6350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5008    7.3294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    2.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4849   11.6061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3509   12.1061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    4.5982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    5.3782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    5.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    5.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7156    6.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512    7.0730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.7550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    1.5150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    3.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    1.7320    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    0.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3974    8.7414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6088    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8358    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8358    1.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6088    2.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 34  1  0  0  0  0
  3 34  1  0  0  0  0
  4 34  1  0  0  0  0
  5 22  1  0  0  0  0
  5 54  1  0  0  0  0
  6 22  2  0  0  0  0
  7 35  1  0  0  0  0
  8 35  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 26  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  2  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  2  0  0  0  0
 16 22  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  1  0  0  0  0
 17 42  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 23  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 23 24  1  0  0  0  0
 23 47  1  0  0  0  0
 24 27  2  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 26 30  2  0  0  0  0
 26 31  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 31  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 55  1  0  0  0  0
 32 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
 33 60  1  0  0  0  0
 34 35  1  0  0  0  0
M  CHG  2   7  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
54582345

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQACAAADAjB3hQyybMMEgisAyTyTACD8KBhCjhI2D04ZJgIILLgkZGEYAhkgADoyAc0gAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[(1<I>E</I>,3<I>E</I>)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_NAME>
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butanoic acid;2,2,2-tris(fluoranyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]-1,3-benzothiazol-3-ium-3-yl]butyric acid;2,2,2-trifluoroacetate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O2S.C2HF3O2/c1-24(2)19-15-13-18(14-16-19)8-3-6-11-22-25(17-7-12-23(26)27)20-9-4-5-10-21(20)28-22;3-2(4,5)1(6)7/h3-6,8-11,13-16H,7,12,17H2,1-2H3;(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
BQJJJNLYSUPSJA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
506.14871294

> <PUBCHEM_MOLECULAR_FORMULA>
C25H25F3N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
506.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C=CC=CC2=[N+](C3=CC=CC=C3S2)CCCC(=O)O.C(=O)(C(F)(F)F)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)/C=C/C=C/C2=[N+](C3=CC=CC=C3S2)CCCC(=O)O.C(=O)(C(F)(F)F)[O-]

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.14871294

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  15  8
12  15  8
12  17  8
15  18  8
17  20  8
18  21  8
20  21  8
25  28  8
25  29  8
26  30  8
26  31  8
28  30  8
29  31  8
9  12  8
9  14  8

$$$$