54582346
  -OEChem-05122403252D

 53 55  0     0  0  0  0  0  0999 V2000
    4.6783   -2.3089    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    3.6408    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    2.4840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6994    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2619   -3.2362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    1.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.5041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9639    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.2362    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -4.1022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -2.3702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -0.0409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    0.7390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7742    1.2874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9385    0.5075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    1.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    2.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.9672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.9071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -4.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -4.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8605    4.1022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -4.4122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -4.6392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -3.7922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -2.6802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -1.8332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -2.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 47  1  0  0  0  0
  3 17  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5 21  1  0  0  0  0
  5 27  1  0  0  0  0
  5 28  1  0  0  0  0
  6  8  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 13 16  1  0  0  0  0
 13 36  1  0  0  0  0
 14 18  2  0  0  0  0
 14 37  1  0  0  0  0
 15 16  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 19 22  2  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 42  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 24 46  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
54582346

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
555

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjB3gQyybMMEgisAyTyTACD8KBhCjhI2D04ZJgIILLgkZGEYAhkgADoyAc0gAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <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

> <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

> <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

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

> <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

> <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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O2S/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/h3-6,8-11,13-16H,7,12,17H2,1-2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
INPJAJNFDNKPNV-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
5.4

> <PUBCHEM_EXACT_MASS>
393.16367422

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N2O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

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

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.16367422

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  9  8
10  13  8
12  15  8
13  16  8
15  16  8
20  23  8
20  24  8
21  25  8
21  26  8
23  25  8
24  26  8
4  7  8
4  9  8
7  10  8
7  12  8

$$$$