58797621
  -OEChem-05102418112D

 46 48  0     1  0  0  0  0  0999 V2000
    7.7157   -1.4385    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    0.1753    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.3893    0.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3712    1.4529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9209    0.8204    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.7157    0.1796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.4342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1119    0.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7299    1.4082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5087    0.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3331    1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1983    0.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6668   -0.1294    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.6668   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4758    0.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7652   -0.2814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5579   -0.1980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0943    0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2315    1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3655    1.9098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0071   -0.3530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8731   -0.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0103    0.3758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8347    1.9939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9687    2.1310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8315    1.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5450    1.1534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7523    1.0701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5698    0.4829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7956   -1.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2834   -1.0646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.4394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.9075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.6806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  1  0  0  0
 13 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  2  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  CHG  1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
58797621

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
507

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWIAAAAwAAAAAAAAAFgB8AAAHgQAAAAADCjl3gayybMIFAisAyTyTACD8KBhCjhImD24ZJgKIKLgkZGHIAhggAD4yAcQgAAOCAAAgAAAAQAQAAEAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
trimethyl-[2-[(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydrothiazole-4-carbonyl]oxyethyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
trimethyl-[2-[[(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydrothiazol-4-yl]-oxomethoxy]ethyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
trimethyl-[2-[(4<I>S</I>)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carbonyl]oxyethyl]azanium

> <PUBCHEM_IUPAC_NAME>
trimethyl-[2-[(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazole-4-carbonyl]oxyethyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
trimethyl-[2-[[(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]carbonyloxy]ethyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
trimethyl-[2-[(4S)-2-(6-methyl-1,3-benzothiazol-2-yl)-2-thiazoline-4-carbonyl]oxyethyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N3O2S2/c1-11-5-6-12-14(9-11)24-16(18-12)15-19-13(10-23-15)17(21)22-8-7-20(2,3)4/h5-6,9,13H,7-8,10H2,1-4H3/q+1/t13-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KICOHBBANOEEDF-CYBMUJFWSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
364.11534430

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N3O2S2+

> <PUBCHEM_MOLECULAR_WEIGHT>
364.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=NC(CS3)C(=O)OCC[N+](C)(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC2=C(C=C1)N=C(S2)C3=N[C@H](CS3)C(=O)OCC[N+](C)(C)C

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
364.11534430

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
13  15  5
18  19  8
18  20  8
19  22  8
2  17  8
2  18  8
20  21  8
21  23  8
22  23  8
7  17  8
7  19  8

$$$$