Mrv1572004041615372D          

 49 52  0  0  0  0            999 V2000
   -2.7206   -1.2503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8956   -1.2499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4827   -1.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -1.9639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3607   -0.5662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8949   -2.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7199   -2.6793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1320   -3.3940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9570   -3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1057   -1.3508    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.7791   -1.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2707   -2.0113    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2570   -0.6766    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    2.0443   -0.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0528   -1.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7545   -0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7713   -2.1537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -0.9089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4816   -1.7339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -2.1008    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -3.3932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1328   -1.9649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9554   -1.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2253    0.7298    0.0000 Mg  0  2  0  0  0  0  0  0  0  0  0  0
   -2.9840    2.6476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1590    2.6480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7461    1.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9213    1.9340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6242    3.3317    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1583    1.2191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9833    1.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3954    0.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2204    0.5036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3692    2.5471    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.5156    2.5489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0072    1.8866    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9935    3.2213    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.7808    2.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7893    2.1495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4910    3.3943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5078    1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2096    2.9890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2181    2.1640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    1.7971    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455    0.5047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3962    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2188    1.9959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9569    0.9721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2204   -2.9258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  1  2  1  0  0  0  0
 22  7  1  0  0  0  0
  7  6  2  0  0  0  0
  6  3  1  0  0  0  0
  3  2  2  0  0  0  0
  3  4  1  0  0  0  0
 10  5  2  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 13 11  1  0  0  0  0
 11 12  2  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 16 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 19 18  1  0  0  0  0
 19 20  1  0  0  0  0
 22 23  1  0  0  0  0
 10  4  1  6  0  0  0
 25 46  2  0  0  0  0
 25 26  1  0  0  0  0
 27 26  2  0  0  0  0
 30 27  1  0  0  0  0
 27 28  1  0  0  0  0
 34 28  1  6  0  0  0
 34 29  2  0  0  0  0
 31 30  2  0  0  0  0
 30 45  1  0  0  0  0
 46 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  1  0  0  0  0
 37 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 39  1  0  0  0  0
 37 38  1  0  0  0  0
 40 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 41  1  0  0  0  0
 40 42  2  0  0  0  0
 41 43  2  0  0  0  0
 43 42  1  0  0  0  0
 43 44  1  0  0  0  0
 46 47  1  0  0  0  0
 44 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  CHG  3  13  -1  24   2  37  -1
M  END
> <DATABASE_ID>
DBSALT001222

> <DATABASE_NAME>
drugbank

> <SMILES>
[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/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;/q2*-1;+2/t2*24-;/m00./s1

> <INCHI_KEY>
KWORUUGOSLYAGD-YPPDDXJESA-N

> <FORMULA>
C34H36MgN6O6S2

> <MOLECULAR_WEIGHT>
713.12

> <EXACT_MASS>
712.19881695

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
35.54067547899804

> <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)

> <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)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001222

> <NAME>
Esomeprazole magnesium

> <DRUG_DRUGBANK_ID>
DB00736

> <DRUG_NAME>
Esomeprazole

> <CAS_NUMBER>
161973-10-0

> <UNII>
925R0D7W1O

$$$$