Mrv1572004041615472D          

 49 52  0  0  0  0            999 V2000
   -9.8434    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3684    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1785    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6059   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3219    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6059    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5434    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0184    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7809    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0364    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3684    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6059    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3059    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7809    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8210    0.1575    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -6.5434    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0184    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1309    0.8250    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    1.1785    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8434    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4785    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6535    1.5394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4160    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410    2.2539    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2009    0.1575    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    4.4785    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1290    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0035    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8910    0.8250    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8819   -2.2539    0.0000 Sr  0  2  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
 10  1  1  0  0  0  0
 10  8  1  0  0  0  0
 11  2  1  0  0  0  0
 12  5  1  0  0  0  0
 12  7  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 14 13  2  0  0  0  0
 15  9  1  0  0  0  0
 15 11  2  0  0  0  0
 16 10  2  0  0  0  0
 16 11  1  0  0  0  0
 18  8  2  0  0  0  0
 18 15  1  0  0  0  0
 19 13  1  0  0  0  0
 19 17  2  0  0  0  0
 20 14  1  0  0  0  0
 20 17  1  0  0  0  0
 22  3  1  0  0  0  0
 22 12  1  0  0  0  0
 23  4  1  0  0  0  0
 23 16  1  0  0  0  0
 24  9  1  0  0  0  0
 24 17  1  1  0  0  0
 24 21  2  0  0  0  0
 30 29  2  0  0  0  0
 34 25  1  0  0  0  0
 34 32  1  0  0  0  0
 35 26  1  0  0  0  0
 36 29  1  0  0  0  0
 36 31  2  0  0  0  0
 37 30  1  0  0  0  0
 38 31  1  0  0  0  0
 38 37  2  0  0  0  0
 39 33  1  0  0  0  0
 39 35  2  0  0  0  0
 40 34  2  0  0  0  0
 40 35  1  0  0  0  0
 42 32  2  0  0  0  0
 42 39  1  0  0  0  0
 43 37  1  0  0  0  0
 43 41  2  0  0  0  0
 44 38  1  0  0  0  0
 44 41  1  0  0  0  0
 46 27  1  0  0  0  0
 46 36  1  0  0  0  0
 47 28  1  0  0  0  0
 47 40  1  0  0  0  0
 48 33  1  0  0  0  0
 48 41  1  1  0  0  0
 48 45  2  0  0  0  0
M  CHG  3  20  -1  44  -1  49   2
M  END
> <DATABASE_ID>
DBSALT001224

> <DATABASE_NAME>
drugbank

> <SMILES>
[Sr++].COC1=CC2=C(C=C1)N=C([N-]2)[S@@](=O)CC1=C(C)C(OC)=C(C)C=N1.COC1=CC2=C(C=C1)N=C([N-]2)[S@@](=O)CC1=C(C)C(OC)=C(C)C=N1

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

> <INCHI_KEY>
FEVPVZSYBDUVGY-YPPDDXJESA-N

> <FORMULA>
C34H36N6O6S2Sr

> <MOLECULAR_WEIGHT>
776.44

> <EXACT_MASS>
776.119388

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
35.686807030836164

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
strontium(2+) ion bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide)

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.28847920995732

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.294157685436993

> <JCHEM_PKA_STRONGEST_BASIC>
4.772761279525659

> <JCHEM_POLAR_SURFACE_AREA>
74.2

> <JCHEM_REFRACTIVITY>
94.273

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
strontium(2+) ion bis(6-methoxy-2-[(S)-(4-methoxy-3,5-dimethylpyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide)

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001224

> <NAME>
Esomeprazole strontium

> <DRUG_DRUGBANK_ID>
DB00736

> <DRUG_NAME>
Esomeprazole

> <CAS_NUMBER>
914613-86-8

> <UNII>
SCC2RK476A

$$$$