67571015
  -OEChem-04262408062D

 44 46  0     0  0  0  0  0  0999 V2000
    4.6783   -1.6637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.0543    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7619   -1.7250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.8962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2619   -0.8590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.6042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.2620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.0490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -3.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -2.9011    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -3.1280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -2.2811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7988   -1.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5719   -0.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7249   -0.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    2.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    3.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  7 16  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  9 12  2  0  0  0  0
  9 27  1  0  0  0  0
 10 14  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 23  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  2  0  0  0  0
 18 34  1  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
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
67571015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
412

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQAAAAADAjBXgQywbMMEAikAyRiRACD8KBhCjhI2Dw4ZJgIIKLgkZGEIAhggADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N2S/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/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
DYPFRWCLRREKJN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
321.14254485

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
321.5

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

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

> <PUBCHEM_CACTVS_TPSA>
35.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
321.14254485

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  5  8
1  6  8
10  14  8
11  17  8
11  18  8
13  14  8
15  19  8
15  20  8
17  19  8
18  20  8
2  4  8
2  5  8
4  6  8
4  8  8
6  10  8
8  13  8

$$$$