70697657
  -OEChem-05082417052D

 78 74  0     0  0  0  0  0  0999 V2000
    8.1055    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055    0.0000    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   15.6740    8.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    6.6200    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.5380   13.3600    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1360    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   14.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    8.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   14.8600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1055    1.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    8.1055    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.1055    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1055    2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0759    7.7400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.4030    7.7400    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   13.9420    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    8.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2099    7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5759    8.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5759    6.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    7.2400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9030    8.6060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9030    6.8740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8080    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    6.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   13.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   12.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    6.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   12.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   11.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   11.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   11.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    7.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   14.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3405    8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5434    8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6675    8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8705    8.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8999    7.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6730    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5199    6.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1129    8.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2659    9.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0390    8.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0390    6.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8859    6.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1129    7.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.7769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    6.7031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4399    8.9160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5930    9.1430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    8.2960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    6.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    6.3370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4399    7.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4095    7.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2065    7.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7365    7.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    7.2650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2110    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    7.9300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    6.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   13.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6730   11.5500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700   10.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360    8.7400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1360   15.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  2  0  0  0  0
  1 14  2  0  0  0  0
  3 25  1  0  0  0  0
  3 67  1  0  0  0  0
  4 26  1  0  0  0  0
  4 68  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 39  1  0  0  0  0
  7 77  1  0  0  0  0
  8 40  1  0  0  0  0
  8 78  1  0  0  0  0
  9 39  2  0  0  0  0
 10 40  2  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 26  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 22 56  1  0  0  0  0
 23 57  1  0  0  0  0
 23 58  1  0  0  0  0
 23 59  1  0  0  0  0
 24 60  1  0  0  0  0
 24 61  1  0  0  0  0
 24 62  1  0  0  0  0
 25 63  1  0  0  0  0
 25 64  1  0  0  0  0
 26 65  1  0  0  0  0
 26 66  1  0  0  0  0
 27 29  1  0  0  0  0
 27 31  2  0  0  0  0
 27 39  1  0  0  0  0
 28 30  1  0  0  0  0
 28 32  2  0  0  0  0
 28 40  1  0  0  0  0
 29 33  2  0  0  0  0
 30 34  2  0  0  0  0
 31 35  1  0  0  0  0
 31 69  1  0  0  0  0
 32 36  1  0  0  0  0
 32 70  1  0  0  0  0
 33 37  1  0  0  0  0
 33 71  1  0  0  0  0
 34 38  1  0  0  0  0
 34 72  1  0  0  0  0
 35 37  2  0  0  0  0
 35 73  1  0  0  0  0
 36 38  2  0  0  0  0
 36 74  1  0  0  0  0
 37 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  CHG  7   2   2   5  -1   6  -1  11  -1  12  -1  15   1  16   1
M  END
> <PUBCHEM_COMPOUND_CID>
70697657

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PABAACAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAACAAADAThmAYyDoMAAgCIAiDSCDACAAAkIAAIiAEOCMgKNzaAFRKAcUAl4BEYmYeIyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
magnesium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)ammonium;sulfate

> <PUBCHEM_IUPAC_CAS_NAME>
magnesium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)ammonium;sulfate

> <PUBCHEM_IUPAC_NAME_MARKUP>
magnesium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfate

> <PUBCHEM_IUPAC_NAME>
magnesium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
magnesium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)azanium;sulfate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
magnesium;2-carboxyphenolate;2-hydroxyethyl(trimethyl)ammonium;sulfate

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C7H6O3.2C5H14NO.Mg.H2O4S/c2*8-6-4-2-1-3-5(6)7(9)10;2*1-6(2,3)4-5-7;;1-5(2,3)4/h2*1-4,8H,(H,9,10);2*7H,4-5H2,1-3H3;;(H2,1,2,3,4)/q;;2*+1;+2;/p-4

> <PUBCHEM_IUPAC_INCHIKEY>
JFFTWGWKXDKILV-UHFFFAOYSA-J

> <PUBCHEM_EXACT_MASS>
602.1995875

> <PUBCHEM_MOLECULAR_FORMULA>
C24H38MgN2O12S

> <PUBCHEM_MOLECULAR_WEIGHT>
602.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[N+](C)(C)CCO.C[N+](C)(C)CCO.C1=CC=C(C(=C1)C(=O)O)[O-].C1=CC=C(C(=C1)C(=O)O)[O-].[O-]S(=O)(=O)[O-].[Mg+2]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[N+](C)(C)CCO.C[N+](C)(C)CCO.C1=CC=C(C(=C1)C(=O)O)[O-].C1=CC=C(C(=C1)C(=O)O)[O-].[O-]S(=O)(=O)[O-].[Mg+2]

> <PUBCHEM_CACTVS_TPSA>
250

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
602.1995875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
6

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
27  29  8
27  31  8
28  30  8
28  32  8
29  33  8
30  34  8
31  35  8
32  36  8
33  37  8
34  38  8
35  37  8
36  38  8

$$$$