66830867
  -OEChem-05102409482D

 39 40  0     1  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
    6.2781    0.9799    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
    7.2566    1.1861    0.0000 C   0  0  3  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
    7.9244    0.4418    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
    5.2619   -1.9321    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
    7.5673    2.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    0.6480    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
    6.2619   -1.9321    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
    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
    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
    7.0640    0.5968    0.0000 H   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
    7.3981    0.1141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1557   -0.1335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0308    0.0413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5096    0.7758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7751    1.2547    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
    6.2619   -2.5521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.9321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.3121    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 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  1  0  0  0  0
  2 39  1  0  0  0  0
  3 13  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  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 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
66830867

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
311

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADQjB1gQyybMMEgisASTyTACD8KBhCjhI2D04ZJgIILLgkZGEYAhkgADoyAeYEQIOAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19NO2S/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/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
KNUDNNMUBRFOCT-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
278.12147505

> <PUBCHEM_MOLECULAR_FORMULA>
C15H20NO2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
278.4

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

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

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
278.12147505

> <PUBCHEM_TOTAL_CHARGE>
1

> <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>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  12  8
10  12  8
10  15  8
12  17  8
15  18  8
17  19  8
18  19  8
4  10  8
4  11  8
7  9  3

$$$$