5281952
  -OEChem-04192410382D

 52 53  0     0  0  0  0  0  0999 V2000
    5.9179    0.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    6.0608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0518    0.3660    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.7839    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4179    1.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4179    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    7.6702    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   10.7988    5.1334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    8.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    6.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    9.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    6.8655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    5.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    5.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    5.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    5.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    5.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2988    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    5.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    5.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    4.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2988    5.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    8.3287    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    9.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    8.4855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.2455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    9.7791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    9.8265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    8.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    7.4024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.0555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    5.4625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6088    6.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088    6.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6088    3.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    6.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9888    3.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    4.5965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    3.9574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6088    3.7305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8358    4.5774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8358    5.6895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6088    6.5364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    6.3095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 20  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  2  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 21 25  1  0  0  0  0
 21 26  2  0  0  0  0
 21 27  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 25 46  1  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
5281952

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQAAAAADAjBXgQywbMMEAikAyRiRACD8KBhCjhI2Dw4ZJgIIKLgkZGEIAhggADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethyl-aniline;perchlorate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(1<I>E</I>,3<I>E</I>)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-<I>N</I>,<I>N</I>-dimethylaniline;perchlorate

> <PUBCHEM_IUPAC_NAME>
4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethylaniline;perchlorate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N,N-dimethyl-aniline;perchlorate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]phenyl]-dimethyl-amine;perchlorate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H23N2S.ClHO4/c1-4-23-19-10-6-7-11-20(19)24-21(23)12-8-5-9-17-13-15-18(16-14-17)22(2)3;2-1(3,4)5/h5-16H,4H2,1-3H3;(H,2,3,4,5)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
FWTLKTVVDHEQMM-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
434.1067061

> <PUBCHEM_MOLECULAR_FORMULA>
C21H23ClN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
434.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[N+]1=C(SC2=CC=CC=C21)C=CC=CC3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/C3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(=O)=O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
434.1067061

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <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>
12  14  8
13  17  8
14  18  8
17  18  8
2  11  8
2  12  8
20  23  8
20  24  8
21  26  8
21  27  8
23  26  8
24  27  8
7  11  8
7  9  8
9  12  8
9  13  8

$$$$