Mrv1718009041812492D          

 43 44  0  0  0  0            999 V2000
   -1.0302   -0.4071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967    1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3495   -3.4490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5291   -3.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6851   -2.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0441   -2.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2002   -2.0279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    1.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3797   -2.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823   -0.1772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1497   -0.6621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4823    0.6477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0698   -1.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8948   -1.4467    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9343   -0.4071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    2.7102    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9428    1.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5928    1.8852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    1.8852    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5977   -0.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4312    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0431   -1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2784   -3.2604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0988   -3.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9428   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -2.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4277   -1.8393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    1.2488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2482   -1.9256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4782   -0.4735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1456    0.8363    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5581   -1.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7331   -1.2581    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6936   -0.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    2.8988    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.6851    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0351    2.0738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8601    2.0738    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7678    3.5352    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  1  1  0  0  0  0
 11  7  2  0  0  0  0
 11  8  1  0  0  0  0
 12 10  2  0  0  0  0
 13 12  1  0  0  0  0
 14  2  1  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 16 13  1  0  0  0  0
 16 15  1  0  0  0  0
 17 13  2  0  0  0  0
 21  9  1  0  0  0  0
 21 18  1  0  0  0  0
 21 19  2  0  0  0  0
 21 20  2  0  0  0  0
 26 25  2  0  0  0  0
 27 25  1  0  0  0  0
 28 26  1  0  0  0  0
 29 27  2  0  0  0  0
 31 22  1  0  0  0  0
 32 28  2  0  0  0  0
 32 29  1  0  0  0  0
 33 31  2  0  0  0  0
 34 33  1  0  0  0  0
 35 23  1  0  0  0  0
 35 30  1  0  0  0  0
 35 33  1  0  0  0  0
 36 24  1  0  0  0  0
 36 31  1  0  0  0  0
 37 32  1  0  0  0  0
 37 34  1  0  0  0  0
 37 36  1  0  0  0  0
 38 34  2  0  0  0  0
 42 30  1  0  0  0  0
 42 39  1  0  0  0  0
 42 40  2  0  0  0  0
 42 41  2  0  0  0  0
M  CHG  3  18  -1  39  -1  43   2
M  END
> <DATABASE_ID>
DBSALT002439

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1.CN(CS([O-])(=O)=O)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C13H17N3O4S.Mg/c2*1-10-12(14(2)9-21(18,19)20)13(17)16(15(10)3)11-7-5-4-6-8-11;/h2*4-8H,9H2,1-3H3,(H,18,19,20);/q;;+2/p-2

> <INCHI_KEY>
NHMUJYOBLYTIKO-UHFFFAOYSA-L

> <FORMULA>
C26H32MgN6O8S2

> <MOLECULAR_WEIGHT>
645.0

> <EXACT_MASS>
644.15734606

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
30.260873215815224

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) bis([(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)(methyl)amino]methanesulfonate)

> <ALOGPS_LOGP>
2.21

> <JCHEM_LOGP>
-0.8189573360234469

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.312089573407697

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.4194135812767827

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5361955480110291

> <JCHEM_POLAR_SURFACE_AREA>
83.98999999999998

> <JCHEM_REFRACTIVITY>
78.91949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) bis(metamizole(1-))

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002439

> <NAME>
Metamizole magnesium

> <DRUG_DRUGBANK_ID>
DB04817

> <DRUG_NAME>
Metamizole

> <CAS_NUMBER>
6150-97-6

> <UNII>
MS15642725

$$$$