66830878
  -OEChem-04252422262D

 31 31  0     0  0  0  0  0  0999 V2000
    3.3880    0.0000    0.0000 Br  0  5  0  0  0  0  0  0  0  0  0  0
    3.2152    3.3118    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0827    8.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    8.9296    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2152    4.9212    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.5259    5.8718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5044    6.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8150    7.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7935    7.2347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7988    4.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1042    8.1852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5053    6.4914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9120    5.9591    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5249    5.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1182    5.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7945    7.6482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2012    7.1159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8141    6.6151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074    7.1474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4188    4.1165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    5.7365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.4965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.9265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2753    8.9808    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 17  1  0  0  0  0
  3 31  1  0  0  0  0
  4 17  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 17  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 16  2  0  0  0  0
 15 29  1  0  0  0  0
 16 30  1  0  0  0  0
M  CHG  2   1  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
66830878

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAACAjB1gS0ybMMEgisASTzTACD8KBxCjhI2D04ZJgIILLgkZGEYAhkgADIyAeYEQIAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO2S.BrH/c14-12(15)7-3-4-8-13-9-16-11-6-2-1-5-10(11)13;/h1-2,5-6,9H,3-4,7-8H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
AVRVBKJQYIXJKJ-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
314.99286

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14BrNO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
316.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)[N+](=CS2)CCCCC(=O)O.[Br-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)[N+](=CS2)CCCCC(=O)O.[Br-]

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
314.99286

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  14  8
13  15  8
14  16  8
15  16  8
2  11  8
2  12  8
5  12  8
5  9  8
9  11  8
9  13  8

$$$$