70442388
  -OEChem-04242414342D

 61 61  0     1  0  0  0  0  0999 V2000
    7.0654    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.0654    2.5601    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.0400    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    6.6279    9.6981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7438    6.2917    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939   10.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028   10.1763    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2423   10.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    7.1739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0795   10.2757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9676   10.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455    6.1635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    8.7256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    7.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3599    7.6981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4939    7.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6279    8.6981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7339    7.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2539    7.1634    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.3599    8.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4939    9.1981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7339    9.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1599    7.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    7.6773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2539    9.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8279    8.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1599    8.7189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7439    6.3032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911    7.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8853    5.6535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6172    5.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0911    9.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9638    9.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0349    7.6556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0349    8.7406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6344    6.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3534    6.8481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0954    6.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8924    6.7231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2000    6.8482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2106    6.6194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4277    5.7699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2772    5.9870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2294   10.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4276    5.7584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0839    6.5004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    6.1868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    5.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2015    5.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3135    5.1330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1577    5.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9210    6.2140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7935   10.2910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7756   10.5489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5706    7.3435    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5706    9.0526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5601    9.0376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0934    8.1056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6128   10.5919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0654    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0654    2.5601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 60  1  0  0  0  0
  2 61  1  0  0  0  0
 17  4  1  6  0  0  0
  4 44  1  0  0  0  0
 19  5  1  1  0  0  0
  5 45  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  1  0  0  0  0
  7 53  1  0  0  0  0
  8 25  1  0  0  0  0
  8 54  1  0  0  0  0
  9 24  2  0  0  0  0
 10 32  1  0  0  0  0
 10 59  1  0  0  0  0
 11 33  2  0  0  0  0
 18 12  1  6  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 33  1  0  0  0  0
 13 57  1  0  0  0  0
 13 58  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 14 36  1  6  0  0  0
 15 16  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 37  1  6  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
 18 24  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 28  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  2  0  0  0  0
 23 29  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 33  1  0  0  0  0
 27 32  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 29 34  2  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
 32 35  2  0  0  0  0
 34 35  1  0  0  0  0
 34 55  1  0  0  0  0
 35 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70442388

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
971

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
8

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7PAAGACAAAAAAAAAAAAAAAAAAAAAwYIEAAAAAAACBAAAAHgAQCAAADWzBmAQyBoNAAgCIAqFSEAKCAAAgIAAIiAHOCMgJJz6KkTKEcAAn4BEJmQf+/veugAABAAAYAADAAAYAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H24N2O8.2ClH.Mg/c1-21(31)8-5-4-6-11(25)12(8)16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;;;/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);2*1H;/t9-,10-,15-,21+,22-;;;/m0.../s1

> <PUBCHEM_IUPAC_INCHIKEY>
PYFSLXSTJVTVOB-ZZEGOUJXSA-N

> <PUBCHEM_EXACT_MASS>
540.0916629

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26Cl2MgN2O8

> <PUBCHEM_MOLECULAR_WEIGHT>
541.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.[Mg].Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.[Mg].Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
182

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
540.0916629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
4

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  12  6
14  36  6
15  37  6
23  27  8
23  29  8
27  32  8
29  34  8
32  35  8
34  35  8
17  4  6
19  5  5

$$$$