Mrv1572004041615332D          

 25 26  0  0  0  0            999 V2000
   -0.6257   -2.4401    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -0.4572   -0.0307    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
    0.2589   -0.4412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4574    0.7943    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0130   -0.1071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -1.2635    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    1.1578   -1.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5651   -0.7170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3873   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8015   -1.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3892   -2.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5701   -2.1453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   -1.4184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112   -0.0370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3179    0.7865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6055    1.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8892    0.7968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8855   -0.0368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955   -0.4454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1693   -0.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1732    1.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    2.0310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3247    2.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0357    1.1944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 12  7  1  0  0  0  0
  7  6  1  0  0  0  0
 10 13  1  0  0  0  0
  6  3  1  0  0  0  0
 13 14  1  0  0  0  0
  2  4  1  6  0  0  0
 15 16  2  0  0  0  0
  7  8  2  0  0  0  0
 16 17  1  0  0  0  0
  3  5  2  0  0  0  0
 17 18  2  0  0  0  0
  8  9  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 15  1  0  0  0  0
  9 10  2  0  0  0  0
 19 21  1  0  0  0  0
  2  3  1  0  0  0  0
 18 22  1  0  0  0  0
 10 11  1  0  0  0  0
 17 23  1  0  0  0  0
  5  8  1  0  0  0  0
 23 24  1  0  0  0  0
 11 12  2  0  0  0  0
 16 25  1  0  0  0  0
  2 21  1  0  0  0  0
M  CHG  4   1   1   2   1   4  -1   6  -1
M  END
> <DATABASE_ID>
DBSALT000968

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H18N3O3S.Na/c1-10-8-18-15(11(2)16(10)23-4)9-24(21)17-19-13-6-5-12(22-3)7-14(13)20-17;/h5-8H,9H2,1-4H3;/q-1;+1/t24-;/m0./s1

> <INCHI_KEY>
RYXPMWYHEBGTRV-JIDHJSLPSA-N

> <FORMULA>
C17H18N3NaO3S

> <MOLECULAR_WEIGHT>
367.4

> <EXACT_MASS>
367.09665691

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
37.27326250477765

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
2.433509123333334

> <ALOGPS_LOGS>
-2.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <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>
94.27300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.16e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000968

> <NAME>
Esomeprazole sodium

> <DRUG_DRUGBANK_ID>
DB00736

> <DRUG_NAME>
Esomeprazole

> <CAS_NUMBER>
161796-78-7

> <UNII>
L2C9GWQ43H

$$$$