67110014
  -OEChem-04242405112D

 36 37  0     1  0  0  0  0  0999 V2000
    4.6783   -2.6081    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    0.5705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.9987    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.9674    0.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.1086    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889   -0.0482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6103    1.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.4616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    0.0707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6714    0.9807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.5715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.0392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0633    2.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2277    1.3650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5102    2.6108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1135    3.3927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3316    2.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819   -1.8034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.1834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6134    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1739    2.3932    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 12  1  0  0  0  0
  2 36  1  0  0  0  0
  3 12  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 13  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  2  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
M  CHG  1   4   1
M  END
> <PUBCHEM_COMPOUND_CID>
67110014

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgQACAAADQjB1gQyybMMEgisASTyTACD8KBhCjhI2D04ZJgIILLgkZGEYAhkgADoyAc0AAAKAAAAAAAAAQAAAAAAAAACAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17NO2S/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/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
JWHSNBOSMDCAHE-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
264.10582499

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18NO2S+

> <PUBCHEM_MOLECULAR_WEIGHT>
264.37

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

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

> <PUBCHEM_CACTVS_TPSA>
69.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
264.10582499

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  10  8
1  11  8
11  16  8
14  17  8
16  18  8
17  18  8
4  10  8
4  9  8
6  8  3
9  11  8
9  14  8

$$$$