59391490
  -OEChem-04262422002D

 47 49  0     0  0  0  0  0  0999 V2000
    4.6783   -1.4615    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.7933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426    1.6366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1480    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.2619   -2.3888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.0985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.8428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619   -3.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -3.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.3888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -3.2548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7619   -1.5228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.5864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.0597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -0.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0719   -3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -0.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519   -3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.9257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -0.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -3.5648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -3.7917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -2.9448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2988   -1.8328    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0719   -0.9858    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2249   -1.2128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    3.2548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2 15  1  0  0  0  0
  2 47  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5 16  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 12 17  2  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  2  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 39  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
59391490

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
526

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjB3gQyybMMEgisAyTyTACD8KBhCjhI2Dy4ZJgKIKLgkbGEIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H20N2O2S/c1-22(2)17-13-11-16(12-14-17)7-3-6-10-20-23(15-21(24)25)18-8-4-5-9-19(18)26-20/h3-14H,15H2,1-2H3/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
AQSALZSTLHKQRQ-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
5.3

> <PUBCHEM_EXACT_MASS>
365.13237409

> <PUBCHEM_MOLECULAR_FORMULA>
C21H21N2O2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
365.5

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

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

> <PUBCHEM_CACTVS_TPSA>
72.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.13237409

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  7  8
1  8  8
10  13  8
11  14  8
13  14  8
16  19  8
16  20  8
18  21  8
18  22  8
19  21  8
20  22  8
4  6  8
4  8  8
6  10  8
6  7  8
7  11  8

$$$$