2733928
  -OEChem-02070814242D

 33 31  0     1  0  0  0  0  0999 V2000
    2.4520    0.0000    0.0000 Cl  0  5  0  0  0  0  0  0  0  0  0  0
    2.2690    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    4.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.6200    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1350    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.6200    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8671    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5010    6.4860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    4.7540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    4.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    3.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    6.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    6.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5571    4.5831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4040    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771    5.6569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380    6.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8110    7.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9641    6.7960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9641    5.0640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1910    4.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0380    4.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    6.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1909    5.5374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7830    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  2  1  6  0  0  0
  2 14  1  0  0  0  0
  3 13  1  0  0  0  0
  3 33  1  0  0  0  0
  4 13  2  0  0  0  0
  5 14  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  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 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  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
M  CHG  2   1  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
2733928

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
219

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMABgAIAACQCAAAAAAAAAAAAAEIAAACABQAgAAHQAAFIAAQAAAkAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2R)-2-acetoxy-4-hydroxy-4-oxo-butyl]-trimethyl-ammonium chloride

> <PUBCHEM_IUPAC_CAS_NAME>
[(2R)-2-acetoxy-4-hydroxy-4-oxobutyl]-trimethylammonium chloride

> <PUBCHEM_IUPAC_NAME>
[(2R)-2-acetyloxy-4-hydroxy-4-oxobutyl]-trimethylazanium chloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2R)-2-acetyloxy-4-hydroxy-4-oxo-butyl]-trimethyl-azanium chloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2R)-2-acetoxy-4-hydroxy-4-keto-butyl]-trimethyl-ammonium chloride

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H17NO4.ClH/c1-7(11)14-8(5-9(12)13)6-10(2,3)4;/h8H,5-6H2,1-4H3;1H/t8-;/m1./s1/fC9H18NO4.Cl/h12H;1h/q+1;-1

> <PUBCHEM_EXACT_MASS>
239.092436

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18ClNO4

> <PUBCHEM_MOLECULAR_WEIGHT>
239.69652

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C.[Cl-]

> <PUBCHEM_CACTVS_TPSA>
63.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
239.092436

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_BONDANNOTATIONS>
8  2  6

$$$$