70620084
  -OEChem-05112415312D

 91 90  0     1  0  0  0  0  0999 V2000
    0.0000    7.2730    0.0000 Mg  0  0  0  0  0 15  0  0  0  0  0  0
    4.9860    3.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   12.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    5.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   14.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    5.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   14.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162    4.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3162   12.9259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    2.9030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   11.4259    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.9030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    9.4259    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    2.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860   11.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    2.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   10.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   10.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    1.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    0.5369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    9.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3520    9.0599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    4.4030    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.8520   12.9259    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7181    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   12.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    5.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   13.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841    4.4030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5841   12.9259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501    3.9030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4501   12.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5230    3.2130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4491   11.7359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094    2.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626    2.2953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641    2.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9080   11.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5094   10.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626   10.8183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0641   11.5085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    0.2830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9860    8.8059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    0.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    0.2269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    0.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200   10.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    9.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    9.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0831    9.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    8.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    8.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520    9.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4720    9.9259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8520   10.5459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8151    8.7499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6620    8.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8890    9.3699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520    3.7830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8520   12.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166    3.4280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3195   11.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1166   11.9510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856    4.8779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9826   13.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1856   13.4009    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181    6.5230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7181   15.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531    4.0930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531   12.6159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 19  1  0  0  0  0
  3 33  1  0  0  0  0
  4 36  1  0  0  0  0
  4 88  1  0  0  0  0
  5 37  1  0  0  0  0
  5 89  1  0  0  0  0
  6 36  2  0  0  0  0
  7 37  2  0  0  0  0
  8 40  1  0  0  0  0
  8 90  1  0  0  0  0
  9 41  1  0  0  0  0
  9 91  1  0  0  0  0
 10 40  2  0  0  0  0
 11 41  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 52  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 53  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 22  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 23  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 48  1  0  0  0  0
 22 49  1  0  0  0  0
 23 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
 27 63  1  0  0  0  0
 27 64  1  0  0  0  0
 27 65  1  0  0  0  0
 28 66  1  0  0  0  0
 28 67  1  0  0  0  0
 28 68  1  0  0  0  0
 29 69  1  0  0  0  0
 29 70  1  0  0  0  0
 29 71  1  0  0  0  0
 30 72  1  0  0  0  0
 30 73  1  0  0  0  0
 30 74  1  0  0  0  0
 31 75  1  0  0  0  0
 31 76  1  0  0  0  0
 31 77  1  0  0  0  0
 32 34  1  0  0  0  0
 32 36  1  0  0  0  0
 32 78  1  0  0  0  0
 33 35  1  0  0  0  0
 33 37  1  0  0  0  0
 33 79  1  0  0  0  0
 34 38  1  0  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 39  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 38 40  1  0  0  0  0
 38 84  1  0  0  0  0
 38 85  1  0  0  0  0
 39 41  1  0  0  0  0
 39 86  1  0  0  0  0
 39 87  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70620084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
362

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
12

> <PUBCHEM_CACTVS_HBOND_DONOR>
6

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7PAAAACAAAAAAAAAAAAAAAAAAAAAsWAAAAAAAAAAAAAAAHgAQCAAADJyhgAICCALABgAIAACQCAIAAAAAAAAAAAFAAAABABIAgAQGQAAGEACDAAHapkAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/2C14H25NO5.Mg/c2*1-13(2)7-9(8-14(3,4)15-13)20-10(12(18)19)5-6-11(16)17;/h2*9-10,15H,5-8H2,1-4H3,(H,16,17)(H,18,19);

> <PUBCHEM_IUPAC_INCHIKEY>
FGNJHVCWKHUVOA-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
598.3315875

> <PUBCHEM_MOLECULAR_FORMULA>
C28H50MgN2O10

> <PUBCHEM_MOLECULAR_WEIGHT>
599.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC(CC(N1)(C)C)OC(CCC(=O)O)C(=O)O)C.CC1(CC(CC(N1)(C)C)OC(CCC(=O)O)C(=O)O)C.[Mg]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(CC(CC(N1)(C)C)OC(CCC(=O)O)C(=O)O)C.CC1(CC(CC(N1)(C)C)OC(CCC(=O)O)C(=O)O)C.[Mg]

> <PUBCHEM_CACTVS_TPSA>
192

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
598.3315875

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
3

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
32  34  3
33  35  3

$$$$