66830879
  -OEChem-05102414112D

 30 31  0     0  0  0  0  0  0999 V2000
    4.6783   -2.7369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.3428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    2.8809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1274    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.1861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.4428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.0580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    1.5995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.0672    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    0.5664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.0987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7384    2.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 16  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  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 10  1  0  0  0  0
  8 12  2  0  0  0  0
  9 16  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  1  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 15  2  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
66830879

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
247

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAACAjB1gS0ybMMEgisASTzTACD8KBxCjhI2D04ZJgIILLgkZGEYAhkgADIyAeYEQIAAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13NO2S/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/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
QLQMJNVBTNHSEG-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
236.07452486

> <PUBCHEM_MOLECULAR_FORMULA>
C12H14NO2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
236.31

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

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

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
236.07452486

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  10  8
1  11  8
10  13  8
12  14  8
13  15  8
14  15  8
4  11  8
4  8  8
8  10  8
8  12  8

$$$$