66963092
  -OEChem-05042406372D

 38 38  0     0  0  0  0  0  0999 V2000
    3.7503    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
    4.7988    4.1170    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3934    9.3425    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7506    7.6477    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
    4.5044    6.0785    0.0000 C   0  0  0  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
    4.8150    7.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    7.2352    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
    1.4030    5.1170    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
    7.0827    8.3920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2988    3.2510    0.0000 C   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
    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
    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
    5.8141    6.6156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    7.1479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    8.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4904    8.2731    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
    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
    4.7619    2.9410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6088    2.7141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8358    3.5610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0000    9.4704    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 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 19  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
66963092

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
301

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABgEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAACAjB1gSyybMMEgisASTyTACD8aBhCjhI2D04ZJgIILLgkZGEYAhkgADIyAeYSAAAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
6-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]hexanoic acid;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid;bromide

> <PUBCHEM_IUPAC_NAME>
6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-(2-methylsulfanyl-1,3-benzothiazol-3-ium-3-yl)hexanoic acid;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[2-(methylthio)-1,3-benzothiazol-3-ium-3-yl]hexanoic acid;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO2S2.BrH/c1-18-14-15(10-6-2-3-9-13(16)17)11-7-4-5-8-12(11)19-14;/h4-5,7-8H,2-3,6,9-10H2,1H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
LXWPWKNYJDNFEZ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
374.99623

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18BrNO2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
376.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSC1=[N+](C2=CC=CC=C2S1)CCCCCC(=O)O.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSC1=[N+](C2=CC=CC=C2S1)CCCCCC(=O)O.[Br-]

> <PUBCHEM_CACTVS_TPSA>
94.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
374.99623

> <PUBCHEM_TOTAL_CHARGE>
0

> <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>
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  15  8
13  16  8
15  17  8
16  18  8
17  18  8
2  12  8
2  13  8
6  11  8
6  12  8

$$$$