67110013
  -OEChem-04262420132D

 37 37  0     1  0  0  0  0  0999 V2000
    3.1058    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    3.3122    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    8.1856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4614    6.4908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.9216    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5044    6.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    7.0289    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5259    5.8721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1472    7.7732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    7.2351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4579    8.7237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    5.4587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    5.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2084    6.9010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    6.4918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    5.9595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6003    8.0652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7646    7.2853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0472    8.5311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6505    9.3130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8685    8.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    3.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4188    4.1169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7988    4.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    8.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 37  1  0  0  0  0
  4 13  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  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 14  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  2  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 19  1  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
67110013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADQjB1gQyybMMEgisASTyTACD8KBhCjhI2D04ZJgIILLgkZGEYAhkgADoyAc0AAAKAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid;bromide

> <PUBCHEM_IUPAC_CAS_NAME>
2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid;bromide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid;bromide

> <PUBCHEM_IUPAC_NAME>
2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid;bromide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butanoic acid;bromide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-ethyl-4-(2-methyl-1,3-benzothiazol-3-ium-3-yl)butyric acid;bromide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO2S.BrH/c1-3-11(14(16)17)8-9-15-10(2)18-13-7-5-4-6-12(13)15;/h4-7,11H,3,8-9H2,1-2H3;1H

> <PUBCHEM_IUPAC_INCHIKEY>
WTQGWSCVEUHGBU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
343.02416

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18BrNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
344.27

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

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

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.02416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
10  12  8
10  15  8
12  17  8
15  18  8
17  19  8
18  19  8
2  11  8
2  12  8
5  10  8
5  11  8
7  9  3

$$$$