Mrv1572004041615462D          

 53 52  0  0  0  0            999 V2000
   -4.6908    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033    0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283    0.7977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3408    0.0832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9283   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1033   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5513   -1.2442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7976   -0.9087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8838   -0.0883    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -7.1658    0.0832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5783   -0.6312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -1.3212    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
   -2.3687   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0832   -2.1462    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6542   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6543   -2.1463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9398   -2.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -2.1463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2253   -1.3213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -0.9088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9397   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.9088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4891   -0.0838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4890   -2.5589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3983    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7482    2.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1607    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9858    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5377    1.5286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2914    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2052    2.6846    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.0767    2.8561    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    2.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    1.4516    0.0000 S   0  3  2  0  0  0  0  0  0  0  0  0
    4.7204    1.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0059    0.6266    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.4348    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4348    0.6265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1492    0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8637    0.6265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8638    1.4515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493    1.8640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1493    2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    1.8640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5783    2.6890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5782    0.2140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8514   -2.1423    0.0000 Sr  0  2  0  0  0  0  0  0  0  0  0  0
    6.1102   -2.0758    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2396   -2.3748    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8444   -3.4377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1399   -3.5706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  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  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 25 30  2  0  0  0  0
 25 33  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 44  2  0  0  0  0
 40 41  2  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  1  0  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 42 48  1  0  0  0  0
M  CHG  7   9  -1  12   1  14  -1  33  -1  36   1  38  -1  49   2
M  END
> <DATABASE_ID>
DBSALT001837

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/2C17H18N3O3S.4H2O.Sr/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;4*1H2;/q2*-1;;;;;+2/t2*24-;;;;;/m00...../s1

> <INCHI_KEY>
NCGHIAKEJNQSMS-QLGOZJDFSA-N

> <FORMULA>
C34H44N6O10S2Sr

> <MOLECULAR_WEIGHT>
848.5

> <EXACT_MASS>
848.161647

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
37.260975418886524

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-4.39

> <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>
94.27299999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001837

> <NAME>
Esomeprazole strontium hydrate

> <DRUG_DRUGBANK_ID>
DB00736

> <DRUG_NAME>
Esomeprazole

> <CAS_NUMBER>
934714-36-0

> <UNII>
C5N25H3803

$$$$