Mrv1572004041615352D          

 52 52  0  0  0  0            999 V2000
    2.1510   -0.8222    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.6431   -3.3632    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9507   -2.1484    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
    4.5045    0.9967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -5.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6383   -0.1564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -2.6488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9654    0.4546    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5872   -4.1882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    5.5066    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2797    3.4460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8360   -0.2557    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2373   -1.4637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -3.3632    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9240   -0.0212    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3367   -4.0272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806   -1.3411    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.3367   -2.6994    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.5716   -0.9765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -4.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2930   -4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8168   -1.3094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0556   -4.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4154    0.1766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -4.7922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812   -0.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5305   -4.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9949    0.3308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9922   -1.1307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1180   -3.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309   -0.7331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8181   -3.3632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208   -0.1868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317   -1.0069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4438   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8360    0.0223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -4.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5449    0.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -4.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7230   -1.3399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1583   -2.5382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2997   -0.0325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3888   -0.8526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8728   -2.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2594    1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3555   -5.5066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7203    0.1216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3016   -3.7757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 23  1  0  0  0  0
  1 33  1  0  0  0  0
  2  7  2  0  0  0  0
  2 24  1  0  0  0  0
  2 34  1  0  0  0  0
  4 25  1  0  0  0  0
  4 49  1  0  0  0  0
  5 26  1  0  0  0  0
  5 50  1  0  0  0  0
  8 45  1  0  0  0  0
  8 51  1  0  0  0  0
  9 46  1  0  0  0  0
  9 52  1  0  0  0  0
 13 19  2  0  0  0  0
 13 31  1  0  0  0  0
 14 20  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  2  0  0  0  0
 15 35  1  0  0  0  0
 16 34  2  0  0  0  0
 16 36  1  0  0  0  0
 17 33  1  0  0  0  0
 17 37  1  0  0  0  0
 18 34  1  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  0  0  0  0
 19 23  1  0  0  0  0
 20 22  1  0  0  0  0
 20 24  1  0  0  0  0
 21 25  2  0  0  0  0
 21 29  1  0  0  0  0
 22 26  2  0  0  0  0
 22 30  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 31  2  0  0  0  0
 27 39  1  0  0  0  0
 28 32  2  0  0  0  0
 28 40  1  0  0  0  0
 35 37  2  0  0  0  0
 35 41  1  0  0  0  0
 36 38  2  0  0  0  0
 36 42  1  0  0  0  0
 37 43  1  0  0  0  0
 38 44  1  0  0  0  0
 41 45  2  0  0  0  0
 42 46  2  0  0  0  0
 43 47  2  0  0  0  0
 44 48  2  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
M  CHG  3   3   2  17  -1  18  -1
M  END
> <DATABASE_ID>
DBSALT001836

> <DATABASE_NAME>
drugbank

> <SMILES>
O.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.3H2O/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;;3*1H2/q2*-1;+2;;;

> <INCHI_KEY>
VEVZQDGATGBLIC-UHFFFAOYSA-N

> <FORMULA>
C34H42MgN6O9S2

> <MOLECULAR_WEIGHT>
767.17

> <EXACT_MASS>
766.230511

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
37.2243128206097

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <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-[(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide) trihydrate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001836

> <NAME>
Esomeprazole magnesium trihydrate

> <DRUG_DRUGBANK_ID>
DB00736

> <DRUG_NAME>
Esomeprazole

> <CAS_NUMBER>
217087-09-7

> <UNII>
R6DXU4WAY9

$$$$