10198924
 OpenBabel05082101102D

 36 34  0  0  1  0  0  0  0  0999 V2000
    4.1656    7.0230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    1.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    1.8100    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.0010    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5675    6.5230    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4335    7.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7015    6.0230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0675    7.3890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0675    5.6569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996    6.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    1.3100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.1350    1.8100    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    1.4030    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    1.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8321    7.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0350    7.4979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3915    6.5599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1645    5.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0115    5.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6044    7.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7575    7.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5306    7.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5306    5.3469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3775    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6044    5.9669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9010    6.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    6.0480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7025    6.7130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8059    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6720    3.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 31  1  0  0  0  0
  2 14  1  0  0  0  0
  2 34  1  0  0  0  0
  3 15  1  0  0  0  0
  3 35  1  0  0  0  0
  4 16  1  0  0  0  0
  4 36  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  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
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  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
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 15 33  1  0  0  0  0
M  CHG  2   6  -1   8   1
M  END
>  <PUBCHEM_COMPOUND_CID>
10198924

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
193

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

>  <PUBCHEM_CACTVS_HBOND_DONOR>
4

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAACAAACBThgAYCCAMAAgAIAACQCAIAAAAAAAAAAAFIAAADEBQAAAAAQAAFIAARAABDAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-hydroxyethyl(trimethyl)ammonium;2,3,4-trihydroxy-4-oxo-butanoate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-hydroxyethyl(trimethyl)ammonium;2,3,4-trihydroxy-4-oxobutanoate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <PUBCHEM_IUPAC_NAME>
2-hydroxyethyl(trimethyl)azanium;2,3,4-trihydroxy-4-oxobutanoate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-hydroxyethyl(trimethyl)azanium;2,3,4-tris(oxidanyl)-4-oxidanylidene-butanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-hydroxyethyl(trimethyl)ammonium;2,3,4-trihydroxy-4-keto-butyrate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H14NO.C4H6O6/c1-6(2,3)4-5-7;5-1(3(7)8)2(6)4(9)10/h7H,4-5H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/q+1;/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
QWJSAWXRUVVRLH-UHFFFAOYSA-M

>  <PUBCHEM_EXACT_MASS>
253.116152

>  <PUBCHEM_MOLECULAR_FORMULA>
C9H19NO7

>  <PUBCHEM_MOLECULAR_WEIGHT>
253.25

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

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

>  <PUBCHEM_CACTVS_TPSA>
138

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
253.116152

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
14  2  3
15  3  3

$$$$
