69990229
  -OEChem-04252406472D

 50 51  0     0  0  0  0  0  0999 V2000
    5.4596    0.0000    0.0000 I   0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    4.0450    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.6545    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    9.2988    3.9838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    6.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7988    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580    7.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.9838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    3.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    4.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.3498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0728    6.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9084    7.0929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    2.9057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    2.5071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9065    5.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2162    5.0618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    5.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    2.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    5.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3195    7.7634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    7.8108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3966    6.9353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    2.5808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    5.3867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.6598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    3.1177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    3.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    4.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4188    4.8498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7988    5.4698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.0398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  1  0  0  0  0
  7 18  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 17  2  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 23  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 24  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 19  2  0  0  0  0
 12 32  1  0  0  0  0
 13 22  1  0  0  0  0
 13 33  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 20  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  2  0  0  0  0
 16 35  1  0  0  0  0
 17 25  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  CHG  2   1  -1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
69990229

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
399

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AABAAgAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAQAAAAADAjBXgQywbMMEAikAyRiRACD8KBhCjhI2Dw4ZJgIIKLgkZGEIAhggADoyAcQgAAOCAAAAAAAAQAQAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]aniline;iodide

> <PUBCHEM_IUPAC_CAS_NAME>
N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;iodide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>,<I>N</I>-diethyl-4-[(<I>E</I>)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;iodide

> <PUBCHEM_IUPAC_NAME>
N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;iodide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N,N-diethyl-4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]aniline;iodide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[4-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)vinyl]phenyl]amine;iodide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H25N2S.HI/c1-4-22(5-2)18-14-11-17(12-15-18)13-16-21-23(6-3)19-9-7-8-10-20(19)24-21;/h7-16H,4-6H2,1-3H3;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
RNNNRXYCAFSFLJ-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
464.07832

> <PUBCHEM_MOLECULAR_FORMULA>
C21H25IN2S

> <PUBCHEM_MOLECULAR_WEIGHT>
464.4

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

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

> <PUBCHEM_CACTVS_TPSA>
35.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
464.07832

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  22  8
14  20  8
14  21  8
15  20  8
16  21  8
17  25  8
2  6  8
2  8  8
22  25  8
3  5  8
3  6  8
5  13  8
5  8  8
8  17  8
9  15  8
9  16  8

$$$$