Mrv1652312041603272D          

 53 56  0  0  0  0            999 V2000
  -10.5579   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7329   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3204    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7329    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3204    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4954    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0829    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4954    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0829   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4954   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2579    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8454    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2579    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0204    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355    2.5088    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7509    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7509    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5355    1.1740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.1785   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    1.8414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535   -0.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    1.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    1.8414    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    2.5559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    2.5088    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    6.9856    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    1.1740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8434    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5579    2.6664    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8434    1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1754   -2.6664    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 14 22  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 29 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 33 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 42 47  1  0  0  0  0
 47 48  1  0  0  0  0
 40 48  2  0  0  0  0
 44 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
M  CHG  3  15  -1  41  -1  53   2
M  END
> <DATABASE_ID>
DBSALT000853

> <DATABASE_NAME>
drugbank

> <SMILES>
[Mg++].COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3[N-]2)=C1OC.COC1=CC=NC(CS(=O)C2=NC3=CC=C(OC(F)F)C=C3[N-]2)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/2C16H14F2N3O4S.Mg/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h2*3-7,15H,8H2,1-2H3;/q2*-1;+2

> <INCHI_KEY>
RDRUTBCDIVCMMX-UHFFFAOYSA-N

> <FORMULA>
C32H28F4MgN6O8S2

> <MOLECULAR_WEIGHT>
789.03

> <EXACT_MASS>
788.11965859

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
36.16059695356489

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion bis(6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide)

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
2.1757533226666665

> <ALOGPS_LOGS>
-4.22

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.757909888043386

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.152252771451785

> <JCHEM_PKA_STRONGEST_BASIC>
3.554451857291244

> <JCHEM_POLAR_SURFACE_AREA>
83.43

> <JCHEM_REFRACTIVITY>
90.66270000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion bis(pantoprazole(1-))

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000853

> <NAME>
Pantoprazole magnesium

> <DRUG_DRUGBANK_ID>
DB00213

> <DRUG_NAME>
Pantoprazole

> <CAS_NUMBER>
199387-73-0

> <UNII>
1AL13B11R4

$$$$