5831
 OpenBabel05082101102D

 26 24  0  0  0  0  0  0  0  0999 V2000
    2.8850    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    4.0010    4.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.9030    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.7331    4.4030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    3.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    4.7690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    3.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    3.9399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    2.8660    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    5.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    5.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    4.4590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    2.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    3.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    4.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    5.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
M  CHG  2   1  -1   4   1
M  END
>  <PUBCHEM_COMPOUND_CID>
5831

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
117

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjMAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAQAAAAAADhgAYCCANABAAIAAAAGAAAAAAAAAAAAAAIAAECAAAAAAAJAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-carbamoyloxyethyl(trimethyl)ammonium;chloride

>  <PUBCHEM_IUPAC_CAS_NAME>
2-carbamoyloxyethyl(trimethyl)ammonium;chloride

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-carbamoyloxyethyl(trimethyl)azanium;chloride

>  <PUBCHEM_IUPAC_NAME>
2-carbamoyloxyethyl(trimethyl)azanium;chloride

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-aminocarbonyloxyethyl(trimethyl)azanium;chloride

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-carbamoyloxyethyl(trimethyl)ammonium;chloride

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14N2O2.ClH/c1-8(2,3)4-5-10-6(7)9;/h4-5H2,1-3H3,(H-,7,9);1H

>  <PUBCHEM_IUPAC_INCHIKEY>
AIXAANGOTKPUOY-UHFFFAOYSA-N

>  <PUBCHEM_EXACT_MASS>
182.082205

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H15ClN2O2

>  <PUBCHEM_MOLECULAR_WEIGHT>
182.65

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCOC(=O)N.[Cl-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCOC(=O)N.[Cl-]

>  <PUBCHEM_CACTVS_TPSA>
52.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
182.082205

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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

$$$$
