76152855
  -OEChem-05102421212D

 53 55  0     0  0  0  0  0  0999 V2000
    4.6783   -1.6040    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    3.2695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    1.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.0055    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.5313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.9560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.3973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.5757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.0434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.5426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.0749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    2.7324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    2.2001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.2623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.2022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.0682    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -1.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -1.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    3.3973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -3.7073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -3.9343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -3.0873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -1.9753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -1.1283    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -1.3553    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  3  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  3  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>
76152855

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[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=CC=CC2=[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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <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
14  18  1
15  16  8
19  22  1
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

$$$$