67572124
  -OEChem-05122414482D

 45 46  0     0  0  0  0  0  0999 V2000
    4.9181    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    3.9619    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.1687    8.2167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.5714    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2988    3.9006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    6.5219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    7.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    3.0346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    4.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    6.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    7.0098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.3866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3111    7.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755    6.7783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.3637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7546    8.6782    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.7246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088    2.4976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358    3.3446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3358    4.4566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1088    5.3036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    5.0766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 11  1  0  0  0  0
  3 39  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5 18  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  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 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
67572124

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjh3gYywbMMEgikAyRiRACD8KBhCjhI2Dw4ZJgKMKLgkZGEIAhggAD4yAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]ethanol;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-[(<I>E</I>)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol;bromide

> <PUBCHEM_IUPAC_NAME>
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-1,3-benzothiazol-3-ium-3-yl]ethanol;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-1,3-benzothiazol-3-ium-3-yl]ethanol;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N2OS.BrH/c1-20(2)16-10-7-15(8-11-16)9-12-19-21(13-14-22)17-5-3-4-6-18(17)23-19;/h3-12,22H,13-14H2,1-2H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
OCFKCRNWRYFYFT-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
404.05580

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21BrN2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
405.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCO.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)/C=C/C2=[N+](C3=CC=CC=C3S2)CCO.[Br-]

> <PUBCHEM_CACTVS_TPSA>
55.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.05580

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
13  16  8
14  16  8
17  19  8
17  20  8
18  21  8
18  22  8
19  21  8
2  8  8
2  9  8
20  22  8
4  6  8
4  8  8
6  10  8
6  9  8
9  13  8

$$$$