69197623
  -OEChem-04252405092D

 33 35  0     0  0  0  0  0  0999 V2000
    5.5443   -0.3833    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4214    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3106    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    2.1767    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.1279    0.4214    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.2261    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.1279    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.4446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279    0.4214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279    1.2874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -0.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0910   -1.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3179   -2.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -2.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1648    0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9379    1.8244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0910    1.5974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 14  1  0  0  0  0
 11 22  1  0  0  0  0
 12 17  2  0  0  0  0
 12 23  1  0  0  0  0
 13 18  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 25  1  0  0  0  0
 16 17  1  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 21 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
69197623

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMQBAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwQEAAAADAyB3goyx7IYFAikAyRiRACD+KBhKjhomDw27JoNJqLksZuEMCpkwBHq6Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethoxyphenyl)-5-fluoro-3-oxido-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethoxyphenyl)-5-fluoro-3-oxido-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethoxyphenyl)-5-fluoro-3-oxido-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)-5-fluoro-3-oxido-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenyl)-5-fluoranyl-3-oxidanidyl-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethoxyphenyl)-5-fluoro-3-oxido-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12FNO3S/c1-19-12-5-3-9(7-13(12)20-2)15-17(18)11-8-10(16)4-6-14(11)21-15/h3-8H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
XCOQLMMJOZBSNS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
305.05219258

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12FNO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
305.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=[N+](C3=C(S2)C=CC(=C3)F)[O-])OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=[N+](C3=C(S2)C=CC(=C3)F)[O-])OC

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.05219258

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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  7  8
10  15  8
11  14  8
12  17  8
13  18  8
14  16  8
15  19  8
16  17  8
18  19  8
6  7  8
6  8  8
8  10  8
8  13  8
9  11  8
9  12  8

$$$$