69720055
  -OEChem-05112404542D

 36 38  0     0  0  0  0  0  0999 V2000
    4.6783   -1.4586    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.2581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.1508    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.3076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.6539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    1.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.1887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    0.6879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.2202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.1561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.4639    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.0569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848    2.3859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -2.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -2.9229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -1.5199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  8 12  1  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
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  2  3  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 19  2  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 20  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  CHG  1   3   1
M  END
> <PUBCHEM_COMPOUND_CID>
69720055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjh3gYwwbMMEgikAyRiRACD8KBhCjhI2Dw4ZJgKMKLgkZGEIAhggAD4yAcQgAAOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-styryl-1,3-benzothiazol-3-ium-3-yl)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]ethanol

> <PUBCHEM_IUPAC_NAME>
2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(2-phenylethenyl)-1,3-benzothiazol-3-ium-3-yl]ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-styryl-1,3-benzothiazol-3-ium-3-yl)ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16NOS/c19-13-12-18-15-8-4-5-9-16(15)20-17(18)11-10-14-6-2-1-3-7-14/h1-11,19H,12-13H2/q+1

> <PUBCHEM_IUPAC_INCHIKEY>
QLBLZGPBCQEQBZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
282.09526031

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16NOS+

> <PUBCHEM_MOLECULAR_WEIGHT>
282.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C=CC2=[N+](C3=CC=CC=C3S2)CCO

> <PUBCHEM_CACTVS_TPSA>
52.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.09526031

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  6  8
1  7  8
10  13  8
11  14  1
12  13  8
15  16  8
15  17  8
16  18  8
17  19  8
18  20  8
19  20  8
3  4  8
3  6  8
4  7  8
4  8  8
7  10  8
8  12  8

$$$$