Mrv1572004041615382D          

 51 52  0  0  0  0            999 V2000
    2.1251   -1.4835    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    1.8491   -1.7313    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.7990   -0.2832    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    2.7909   -1.9708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4366   -1.0168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812   -2.5563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    2.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.8746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5237   -4.4313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6300   -0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2672    5.5042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5427   -1.0673    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.6062   -0.1131    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.5427   -2.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9262   -0.2565    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -1.7313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5265   -2.9696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9404    0.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0241   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2142   -0.6634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7605    0.5466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3704   -1.8165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2616   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6075    1.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -0.9063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2813   -2.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2478    1.2124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9523   -2.5563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9470   -3.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -3.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9149    1.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    2.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6668   -1.3188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -3.1601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8579   -3.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1031   -4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866   -3.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7018   -2.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4374   -3.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3240   -1.7313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615   -2.4457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0141   -5.0971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0956   -2.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0692    3.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5615   -3.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4346   -5.2514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  1  0  0  0
  2  5  2  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  1  0  0  0
  6 35  1  0  0  0  0
  6 48  1  0  0  0  0
  7 34  1  0  0  0  0
  7 49  1  0  0  0  0
  8 38  1  0  0  0  0
  8 50  1  0  0  0  0
  9 39  1  0  0  0  0
  9 51  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  1  0  0  0  0
 14 20  2  0  0  0  0
 14 22  1  0  0  0  0
 15 21  2  0  0  0  0
 15 23  1  0  0  0  0
 16 28  2  0  0  0  0
 16 45  1  0  0  0  0
 17 29  2  0  0  0  0
 17 44  1  0  0  0  0
 18 23  2  0  0  0  0
 18 26  1  0  0  0  0
 19 22  2  0  0  0  0
 19 27  1  0  0  0  0
 22 31  1  0  0  0  0
 23 30  1  0  0  0  0
 24 29  1  0  0  0  0
 25 28  1  0  0  0  0
 26 36  2  0  0  0  0
 27 37  2  0  0  0  0
 28 33  1  0  0  0  0
 29 32  1  0  0  0  0
 30 34  2  0  0  0  0
 31 35  2  0  0  0  0
 32 39  2  0  0  0  0
 32 43  1  0  0  0  0
 33 38  2  0  0  0  0
 33 42  1  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 38 40  1  0  0  0  0
 39 41  1  0  0  0  0
 40 45  2  0  0  0  0
 40 46  1  0  0  0  0
 41 44  2  0  0  0  0
 41 47  1  0  0  0  0
M  CHG  3   3   2  12  -1  13  -1
M  END
> <DATABASE_ID>
DBSALT001223

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.[Mg++].COC1=CC2=C([N-]C(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1.COC1=CC2=C([N-]C(=N2)[S@@](=O)CC2=NC=C(C)C(OC)=C2C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C17H18N3O3S.Mg.2H2O/c2*1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;;;/h2*5-8H,9H2,1-4H3;;2*1H2/q2*-1;+2;;/t2*24-;;;/m00.../s1

> <INCHI_KEY>
DBOUSUONOXEWHU-VCKZSRROSA-N

> <FORMULA>
C34H40MgN6O8S2

> <MOLECULAR_WEIGHT>
749.15

> <EXACT_MASS>
748.21994632

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
91

> <JCHEM_AVERAGE_POLARIZABILITY>
37.26860702405231

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
magnesium(2+) ion bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide) dihydrate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.31481098320049

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.677577423566118

> <JCHEM_PKA_STRONGEST_BASIC>
4.772863671565965

> <JCHEM_POLAR_SURFACE_AREA>
74.2

> <JCHEM_REFRACTIVITY>
94.273

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.74e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
magnesium(2+) ion bis(5-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide) dihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001223

> <NAME>
Esomeprazole magnesium dihydrate

> <DRUG_DRUGBANK_ID>
DB00736

> <DRUG_NAME>
Esomeprazole

> <CAS_NUMBER>
217087-10-0

> <UNII>
36H71644EQ

$$$$