67571017
  -OEChem-04262412342D

 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
    3.2152    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
    3.7988    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
    3.5259    6.5219    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
    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
    6.2988    3.9006    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    5.2666    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
    8.2988    3.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    6.7281    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
    4.8150    7.6786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    7.1415    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    6.6092    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
    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
    4.9888    3.3637    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
    0.0000    3.9566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9184    6.2666    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
    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
    5.4217    7.8065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4010    8.1401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 17  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  2  3  0  0  0
 10 28  1  0  0  0  0
 11 15  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 30  1  0  0  0  0
 14 15  2  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 24  2  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  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
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 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   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
67571017

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
412

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQAAAAADAjBXgQywbMMEAikAyRiRACD8KBhCjhI2Dw4ZJgIIKLgkZGEIAhggADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-(3-allyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N,N-dimethyl-aniline;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-dimethyl-4-[2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-dimethyl-4-[2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;bromide

> <PUBCHEM_IUPAC_NAME>
N,N-dimethyl-4-[2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-dimethyl-4-[2-(3-prop-2-enyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[2-(3-allyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]-dimethyl-amine;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N2S.BrH/c1-4-15-22-18-7-5-6-8-19(18)23-20(22)14-11-16-9-12-17(13-10-16)21(2)3;/h4-14H,1,15H2,2-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
IDVLBJBRQMWWDU-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
400.06088

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21BrN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.4

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

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

> <PUBCHEM_CACTVS_TPSA>
35.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
400.06088

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  1
11  15  8
12  18  8
12  19  8
14  15  8
16  20  8
16  21  8
18  20  8
19  21  8
2  6  8
2  7  8
3  5  8
3  6  8
5  7  8
5  9  8
7  11  8
9  14  8

$$$$