69720054
  -OEChem-05072415062D

 37 38  0     0  0  0  0  0  0999 V2000
    4.2097    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    3.9616    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    7.6783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    5.5710    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.2690    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5259    6.5216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    6.7278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    5.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2988    3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7988    4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    3.0342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7988    4.7663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2988    3.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    7.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    6.6089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.3863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    6.1081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    6.6404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1088    5.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.5763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9888    3.3633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4217    7.8061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    2.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4888    5.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    2.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1088    5.3032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9188    3.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  2  3  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  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 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
69720054

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
327

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHgQACAAADAjh3gYwwbMMEgikAyRiRACD8KBhCjhI2Dw4ZJgKMKLgkZGEIAhggAD4yAcQgAAOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16NOS.BrH/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;1H/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
HIFJXVRFIPINOL-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
361.01360

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16BrNOS

> <PUBCHEM_MOLECULAR_WEIGHT>
362.3

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

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

> <PUBCHEM_CACTVS_TPSA>
52.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.01360

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  14  8
12  15  1
13  14  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
2  7  8
2  8  8
20  21  8
4  5  8
4  7  8
5  8  8
5  9  8
8  11  8
9  13  8

$$$$