71587830
  -OEChem-04262409452D

 12 10  0     1  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  6  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  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
M  CHG  2   1   2   3  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71587830

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
53.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAICCAAAAgAIAACQCAIAAAAAAAAAAAFAAAABEAAAAAAAAAAAAAABAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;(2S)-2-hydroxypropanoate

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;(2S)-2-hydroxypropanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;(2<I>S</I>)-2-hydroxypropanoate

> <PUBCHEM_IUPAC_NAME>
magnesium;(2S)-2-hydroxypropanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;(2S)-2-oxidanylpropanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;(2S)-2-hydroxypropionate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C3H6O3.Mg/c1-2(4)3(5)6;/h2,4H,1H3,(H,5,6);/q;+2/p-1/t2-;/m0./s1

> <PUBCHEM_IUPAC_INCHIKEY>
NRXMNBWMJDJLHV-DKWTVANSSA-M

> <PUBCHEM_EXACT_MASS>
113.0089107

> <PUBCHEM_MOLECULAR_FORMULA>
C3H5MgO3+

> <PUBCHEM_MOLECULAR_WEIGHT>
113.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C(=O)[O-])O.[Mg+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](C(=O)[O-])O.[Mg+2]

> <PUBCHEM_CACTVS_TPSA>
60.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
113.0089107

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  2  6

$$$$