66830866
  -OEChem-05142423442D

 40 40  0     1  0  0  0  0  0999 V2000
    3.7736    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    3.3123    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827    8.3920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    8.9301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.9218    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.8150    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    6.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    7.2352    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5259    5.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    6.4910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    8.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4399    6.6972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    7.6487    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    7.1164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    5.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    5.9912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6009    6.6459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    6.4920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    5.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9350    6.1633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6926    5.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5678    6.0905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0466    6.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3120    7.3038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    3.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188    4.1170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.7370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    8.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4 14  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 18  2  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
66830866

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADQjB1gQyybMMEgisASTyTACD8KBhCjhI2D04ZJgIILLgkZGEYAhkgADoyAeYEQIOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide

> <PUBCHEM_IUPAC_NAME>
2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)pentanoic acid;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-5-(2-methyl-1,3-benzothiazol-3-ium-3-yl)valeric acid;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO2S.BrH/c1-3-12(15(17)18)7-6-10-16-11(2)19-14-9-5-4-8-13(14)16;/h4-5,8-9,12H,3,6-7,10H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
OFYTWGCRMQWNHW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
357.03981

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20BrNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(CCC[N+]1=C(SC2=CC=CC=C21)C)C(=O)O.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(CCC[N+]1=C(SC2=CC=CC=C21)C)C(=O)O.[Br-]

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.03981

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <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>
11  13  8
11  16  8
13  18  8
16  19  8
18  20  8
19  20  8
2  12  8
2  13  8
5  11  8
5  12  8
8  10  3

$$$$