Mrv1652306031607502D          

 18 17  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 Mg  0  3  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  4  2  0  0  0  0
  6  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13  7  2  0  0  0  0
 14  8  2  0  0  0  0
 15  8  2  0  0  0  0
 16  9  2  0  0  0  0
 17  9  2  0  0  0  0
M  CHG  2  10  -1  18   1
M  END
> <DATABASE_ID>
CHEM009933

> <DATABASE_NAME>
chemdb

> <SMILES>
[Mg+].OC1=C(C=C(C([O-])=C1N(=O)=O)N(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H3N3O8.Mg.H/c10-5-2(7(12)13)1-3(8(14)15)6(11)4(5)9(16)17;;/h1,10-11H;;/q;+1;/p-1

> <INCHI_KEY>
XKHQHTGUANEHDE-UHFFFAOYSA-M

> <FORMULA>
C6H3MgN3O8

> <MOLECULAR_WEIGHT>
269.408

> <EXACT_MASS>
268.97705577

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
17.2899470899267

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
lambda1-magnesio(1+) ion 3-hydroxy-2,4,6-trinitrobenzen-1-olate

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
1.186067740666667

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.3704626508870783

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2526646232323166

> <JCHEM_PKA_STRONGEST_BASIC>
-8.230710547661833

> <JCHEM_POLAR_SURFACE_AREA>
180.74999999999997

> <JCHEM_REFRACTIVITY>
62.5442

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lambda1-magnesio(1+) ion 3-hydroxy-2,4,6-trinitrobenzenolate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3-Benzenediol, 2,4,6-trinitro-, magnesium salt (1:1)

> <CAS>
13255-27-1

> <SYNONYMS>
3-hydroxy-2,4,6-trinitrophenoxymagnesio

$$$$