Mrv0541 08221314512D          

 27 28  0  0  0  0            999 V2000
   -4.2726    1.8751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    2.5896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489    0.5567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2489   -1.0933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9726    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344    0.1442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5344   -0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    0.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0351    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101    1.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -1.9183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2649   -0.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3923   -2.3308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9634   -2.3308    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2101   -0.2683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498    0.3992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7498   -0.9357    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
   -0.9726   -0.9827    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4476    1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7976    1.8751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6778   -1.0933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5601   -0.2683    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.6316    0.0000    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  6  5  1  0  0  0  0
  9  3  1  0  0  0  0
  9  7  2  0  0  0  0
 10  4  1  0  0  0  0
 11  7  1  0  0  0  0
 11 10  2  0  0  0  0
 12  8  1  0  0  0  0
 13  5  2  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 15  1  0  0  0  0
 19  6  2  0  0  0  0
 19 12  1  0  0  0  0
 20 10  1  0  0  0  0
 20 16  2  0  0  0  0
 21 11  1  0  0  0  0
 21 16  1  0  0  0  0
 23  1  1  0  0  0  0
 23 13  1  0  0  0  0
 24  2  1  0  0  0  0
 24 14  1  0  0  0  0
 25  9  1  0  0  0  0
 25 15  1  0  0  0  0
 26  8  1  0  0  0  0
 26 16  1  0  0  0  0
 26 22  2  0  0  0  0
M  CHG  2  21  -1  27   1
M  END
> <DATABASE_ID>
CHEM017895

> <DATABASE_NAME>
chemdb

> <SMILES>
[Na+].COC1=CC=NC(CS(=O)C2=NC3=C([N-]2)C=C(OC(F)F)C=C3)=C1OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F2N3O4S.Na/c1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;/h3-7,15H,8H2,1-2H3;/q-1;+1

> <INCHI_KEY>
YNWDKZIIWCEDEE-UHFFFAOYSA-N

> <FORMULA>
C16H14F2N3NaO4S

> <MOLECULAR_WEIGHT>
405.352

> <EXACT_MASS>
405.057077726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
36.10724842197564

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
sodium 6-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.1757533226666665

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.757909888043386

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.152252771451787

> <JCHEM_PKA_STRONGEST_BASIC>
3.554451857291244

> <JCHEM_POLAR_SURFACE_AREA>
83.43

> <JCHEM_REFRACTIVITY>
90.6627

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.31e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sodium pantoprazole(1-)

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pantoprazole sodium

> <CAS>
138786-67-1

$$$$