59693507
  -OEChem-05102418532D

 42 44  0     0  0  0  0  0  0999 V2000
    4.6783   -1.2377    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.3717    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.3222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    2.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    1.0302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    2.4806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    2.5280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    1.6525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    1.6976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7869    0.9005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.8551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    2.4751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.7020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.2990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  2  0  0  0  0
  8 14  2  3  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  2  0  0  0  0
 12 30  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 20  1  0  0  0  0
 17 35  1  0  0  0  0
 18 21  2  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 22  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
59693507

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
378

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQAAAAADAzh3gYywbMMFAikAyRiRASD+KBhKjhI2Dw4ZJgKIKLgkZGHIAhggAD4yAcQgAAOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-ethoxy-2-phenyl-vinyl)-3-ethyl-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-ethoxy-2-phenylethenyl)-3-ethyl-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1-ethoxy-2-phenylethenyl)-3-ethyl-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_NAME>
2-(1-ethoxy-2-phenylethenyl)-3-ethyl-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-ethoxy-2-phenyl-ethenyl)-3-ethyl-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-ethoxy-2-phenyl-vinyl)-3-ethyl-1,3-benzothiazol-3-ium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H20NOS/c1-3-20-16-12-8-9-13-18(16)22-19(20)17(21-4-2)14-15-10-6-5-7-11-15/h5-14H,3-4H2,1-2H3/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
YGBHVAIONOENBO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
310.12656044

> <PUBCHEM_MOLECULAR_FORMULA>
C19H20NOS+

> <PUBCHEM_MOLECULAR_WEIGHT>
310.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[N+]1=C(SC2=CC=CC=C21)C(=CC3=CC=CC=C3)OCC

> <PUBCHEM_CACTVS_TPSA>
41.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
310.12656044

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <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  7  8
10  13  8
12  13  8
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
3  4  8
3  5  8
4  7  8
4  9  8
7  10  8
8  14  1
9  12  8

$$$$