5824
  -OEChem-05112406162D

 44 43  0     0  0  0  0  0  0999 V2000
    8.4871    3.8700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    3.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    1.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3531    4.3700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6210    3.3700    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    7.9871    4.7360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9871    3.0040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.1200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    1.6200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2191    3.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6210    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    7.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    7.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6210    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0010    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    6.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3810    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    1.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9091    3.3331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7560    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5291    4.4069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
5824

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
337

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAHgAAAAAACAyBkAYyzoMABACIACRCWDCCCAAhIgAIiAAObIgMJiLEsZuMMihmwhlI6AeQUAMAAAAAAgAAAAAAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium;methyl sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
[3-[dimethylamino(oxo)methoxy]phenyl]-trimethylammonium;methyl sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate

> <PUBCHEM_IUPAC_NAME>
[3-(dimethylcarbamoyloxy)phenyl]-trimethylazanium;methyl sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-azanium;methyl sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-(dimethylcarbamoyloxy)phenyl]-trimethyl-ammonium;methyl sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H19N2O2.CH4O4S/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5;1-5-6(2,3)4/h6-9H,1-5H3;1H3,(H,2,3,4)/q+1;/p-1

> <PUBCHEM_IUPAC_INCHIKEY>
OSZNNLWOYWAHSS-UHFFFAOYSA-M

> <PUBCHEM_EXACT_MASS>
334.11985760

> <PUBCHEM_MOLECULAR_FORMULA>
C13H22N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
334.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C(=O)OC1=CC=CC(=C1)[N+](C)(C)C.COS(=O)(=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
334.11985760

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
10  14  8
10  15  8
14  16  8
15  17  8
16  18  8
17  18  8

$$$$