71587404
  -OEChem-04252403192D

 49 46  0     1  0  0  0  0  0999 V2000
   10.6603   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -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  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1836   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5822   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2708   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8723   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7023    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0823    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0201   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6401   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 17  1  0  0  0  0
  2 25  1  0  0  0  0
  4 18  1  0  0  0  0
  5 18  2  0  0  0  0
  6 19  1  0  0  0  0
  7 19  2  0  0  0  0
  8 20  2  0  0  0  0
  9 21  2  0  0  0  0
 12 10  1  1  0  0  0
 10 20  1  0  0  0  0
 10 36  1  0  0  0  0
 13 11  1  6  0  0  0
 11 21  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  1  0  0  0  0
 13 19  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
M  CHG  3   3   2   4  -1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
71587404

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
167

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABgACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACCjFwASCCALAAAgIAAGQGAAAAAAAABAAAIGIAAACABAgACAEAAAEFgCQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;(2S)-2-acetamido-4-methylsulfanyl-butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;(2S)-2-acetamido-4-(methylthio)butanoate

> <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;(2<I>S</I>)-2-acetamido-4-methylsulfanylbutanoate

> <PUBCHEM_IUPAC_NAME>
magnesium;(2S)-2-acetamido-4-methylsulfanylbutanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;(2S)-2-acetamido-4-methylsulfanyl-butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;(2S)-2-acetamido-4-(methylthio)butyrate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C7H13NO3S.Mg/c2*1-5(9)8-6(7(10)11)3-4-12-2;/h2*6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;+2/p-2/t2*6-;/m00./s1

> <PUBCHEM_IUPAC_INCHIKEY>
RKTIGKJUTHIMNR-UAIGZDOSSA-L

> <PUBCHEM_EXACT_MASS>
404.0926205

> <PUBCHEM_MOLECULAR_FORMULA>
C14H24MgN2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
404.8

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

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

> <PUBCHEM_CACTVS_TPSA>
189

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.0926205

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  10  5
13  11  6

$$$$