57390792
  -OEChem-05042410212D

 40 42  0     0  0  0  0  0  0999 V2000
    2.0000    0.9884    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.8163    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.7931    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.8776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.8776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -1.7436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4443    1.5510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0476    2.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2656    1.9363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4379    0.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -1.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.8216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8179    0.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4379    0.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910   -2.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379   -2.2806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648   -1.4336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6648   -0.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379    0.5253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5910    0.2984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  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  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 15  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  2  0  0  0  0
 10 27  1  0  0  0  0
 11 16  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
 16 30  1  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 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
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
57390792

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
393

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAYAAAAADAqBXiQywbMMEAikAyRiRACD8KBhDzhI2Dw4ZpgIIKLhk5GEIAhggADoyAcQgAAOCAIAAAIAAQAQBAAABAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(E)-2-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(E)-2-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>E</I>)-2-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-<I>N</I>,<I>N</I>-dimethylaniline

> <PUBCHEM_IUPAC_NAME>
4-[(E)-2-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(E)-2-(5-chloranyl-3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(E)-2-(5-chloro-3-methyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18ClN2S/c1-20(2)15-8-4-13(5-9-15)6-11-18-21(3)16-12-14(19)7-10-17(16)22-18/h4-12H,1-3H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
CXPCPMDPSKIGQY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.6

> <PUBCHEM_EXACT_MASS>
329.0879225

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18ClN2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
329.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+]1=C(SC2=C1C=C(C=C2)Cl)C=CC3=CC=C(C=C3)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+]1=C(SC2=C1C=C(C=C2)Cl)/C=C/C3=CC=C(C=C3)N(C)C

> <PUBCHEM_CACTVS_TPSA>
35.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.0879225

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  16  8
12  17  8
12  18  8
13  19  8
13  20  8
15  16  8
17  19  8
18  20  8
2  6  8
2  7  8
3  5  8
3  6  8
5  7  8
5  8  8
7  11  8
8  15  8

$$$$