69218831
  -OEChem-05142415162D

 33 35  0     0  0  0  0  0  0999 V2000
    4.6783   -1.1824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    1.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.3776    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3776    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6783    0.4271    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.3776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    1.0253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.9976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    0.7344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8819    1.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.9744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -1.5536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -1.7806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -0.9337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 22  1  0  0  0  0
 12 17  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 14 18  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  2   4  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
69218831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQEAAAADAyB3gIyx7IYFAikAyRiRACD+KBhKjhomDw27JoNJqLksZuEMCpkwBHq6Aew0BIOIAABAAAAQQBAAAIAAACCAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H13NO3S/c1-18-12-8-7-10(9-13(12)19-2)15-16(17)11-5-3-4-6-14(11)20-15/h3-9H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
RSRURNUZIDQULO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
287.06161445

> <PUBCHEM_MOLECULAR_FORMULA>
C15H13NO3S

> <PUBCHEM_MOLECULAR_WEIGHT>
287.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=[N+](C3=CC=CC=C3S2)[O-])OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=[N+](C3=CC=CC=C3S2)[O-])OC

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
287.06161445

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  6  8
1  9  8
10  13  8
11  16  8
12  17  8
13  15  8
14  18  8
15  16  8
17  18  8
5  6  8
5  7  8
7  12  8
7  9  8
8  10  8
8  11  8
9  14  8

$$$$