Mrv2304 06162300002D          

 65 60  0  0  1  0            999 V2000
    2.6630    0.5625    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.2625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6238   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9093    0.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1949   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5196    0.1500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5196    0.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2341   -0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9486    0.1500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.2341   -1.0875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0202   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4491   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8781   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5925    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5925    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3070   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0215    0.2062    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.3070   -1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -5.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -5.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7862   -6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -6.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -6.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -6.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -6.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7862   -7.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -5.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732   -5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732   -4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -2.7375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -3.1500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -3.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -4.3875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3864   -5.2125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -5.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153   -6.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5298   -6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2442   -6.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9587   -6.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732   -6.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3877   -6.4500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6732   -7.6875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  0  0  0  0
  7  8  1  6  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 18  1  6  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  2  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 59 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  2  0  0  0  0
M  CHG  3   1   2  10  -1  20  -1
M  END
> <DATABASE_ID>
DB17912

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].NCCCC[C@H](N)C([O-])=O.NCCCC[C@H](N)C([O-])=O.CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O.CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/2C20H30O2.2C6H14N2O2.Mg/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;2*7-4-2-1-3-5(8)6(9)10;/h2*3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22);2*5H,1-4,7-8H2,(H,9,10);/q;;;;+2/p-2/b2*4-3-,7-6-,10-9-,13-12-,16-15-;;;/t;;2*5-;/m..00./s1

> <INCHI_KEY>
CRXRROKIRDSTAH-ZUDQWMAJSA-L

> <FORMULA>
C52H86MgN4O8

> <MOLECULAR_WEIGHT>
919.585

> <EXACT_MASS>
918.62960745

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
151

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5143336843415156e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
35.77720854393665

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) bis((5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoic acid) bis((2S)-2,6-diaminohexanoate)

> <JCHEM_LOGP>
6.225249154333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
101.0706

> <JCHEM_ROTATABLE_BOND_COUNT>
36

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) bis(icosapent) bis(L-lysinate)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB17912

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
TP-252

> <SYNONYMS>
Magnesium bislysinate biseicosapentaenoate; Magnesium lysinate bis eicosapentaenoate; Magnesium, bis(l-lysinato-.kappa.n2,.kappa.o1)-, (t-4)-, (5z,8z,11z,14z,17z)-5,8,11,14,17-eicosapentaenoate (1:2)

$$$$