Mrv1909 08182016082D          

 56 56  0  0  0  0            999 V2000
    1.9850   -4.6788    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.9850    0.7137    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9348    2.1617    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -3.6745   -3.8538    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -5.0913    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6745   -0.1112    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    1.1262    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -3.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225    1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -3.8538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455   -0.1112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   -3.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725    1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -3.9643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975    1.4281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    6.2950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    4.2343    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7661   -0.1278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -4.0149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785    0.0497    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6785   -5.3428    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    0.6785    1.3776    0.0000 N   0  5  0  0  0  0  0  0  0  0  0  0
    3.6350   -6.1078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350   -0.7152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -5.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3975   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -4.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020   -5.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1020    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -5.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600   -4.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1600    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350   -4.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -3.8538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -5.5038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    1.5387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -4.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310   -5.0913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5310    1.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -4.6788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600    0.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   -5.3933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8725   -0.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -6.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4600   -0.7152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350   -3.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6350    2.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600   -4.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9600    0.3012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976   -3.9643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6976    1.4281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  1 25  1  0  0  0  0
  1 33  1  0  0  0  0
  2 15  2  0  0  0  0
  2 26  1  0  0  0  0
  2 34  1  0  0  0  0
  4 53  1  0  0  0  0
  5 53  1  0  0  0  0
  6 54  1  0  0  0  0
  7 54  1  0  0  0  0
  8 35  1  0  0  0  0
  8 51  1  0  0  0  0
  9 36  1  0  0  0  0
  9 52  1  0  0  0  0
 10 41  1  0  0  0  0
 10 53  1  0  0  0  0
 11 42  1  0  0  0  0
 11 54  1  0  0  0  0
 12 45  1  0  0  0  0
 12 55  1  0  0  0  0
 13 46  1  0  0  0  0
 13 56  1  0  0  0  0
 19 27  1  0  0  0  0
 19 33  2  0  0  0  0
 20 28  1  0  0  0  0
 20 34  2  0  0  0  0
 21 29  1  0  0  0  0
 21 33  1  0  0  0  0
 22 30  1  0  0  0  0
 22 34  1  0  0  0  0
 23 31  2  0  0  0  0
 23 49  1  0  0  0  0
 24 32  2  0  0  0  0
 24 50  1  0  0  0  0
 25 31  1  0  0  0  0
 26 32  1  0  0  0  0
 27 29  2  0  0  0  0
 27 37  1  0  0  0  0
 28 30  2  0  0  0  0
 28 38  1  0  0  0  0
 29 39  1  0  0  0  0
 30 40  1  0  0  0  0
 31 35  1  0  0  0  0
 32 36  1  0  0  0  0
 35 45  2  0  0  0  0
 36 46  2  0  0  0  0
 37 41  2  0  0  0  0
 38 42  2  0  0  0  0
 39 43  2  0  0  0  0
 40 44  2  0  0  0  0
 41 43  1  0  0  0  0
 42 44  1  0  0  0  0
 45 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  2  0  0  0  0
 48 50  2  0  0  0  0
M  CHG  3   3   1  21  -1  22  -1
M  END
> <DATABASE_ID>
DBSALT000386

> <DATABASE_NAME>
drugbank

> <SMILES>
O.O.O.[Na+].COC1=C(OC)C(CS(=O)C2=NC3=C([N-]2)C=CC(OC(F)F)=C3)=NC=C1.COC1=C(OC)C(CS(=O)C2=NC3=C([N-]2)C=CC(OC(F)F)=C3)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C16H14F2N3O4S.Na.3H2O/c2*1-23-13-5-6-19-12(14(13)24-2)8-26(22)16-20-10-4-3-9(25-15(17)18)7-11(10)21-16;;;;/h2*3-7,15H,8H2,1-2H3;;3*1H2/q2*-1;+1;;;

> <INCHI_KEY>
BRIJTIAFXDNYOD-UHFFFAOYSA-N

> <FORMULA>
C32H34F4N6NaO11S2

> <MOLECULAR_WEIGHT>
841.76

> <EXACT_MASS>
841.1566288

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0006723808452583392

> <JCHEM_AVERAGE_POLARIZABILITY>
34.93987371496676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium bis(5-(difluoromethoxy)-2-[(3,4-dimethoxypyridin-2-yl)methanesulfinyl]-1H-1,3-benzodiazol-1-ide) trihydrate

> <ALOGPS_LOGP>
2.11

> <JCHEM_LOGP>
2.1757533226666665

> <ALOGPS_LOGS>
-2.96

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.765349149714279

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.539163295172331

> <JCHEM_PKA_STRONGEST_BASIC>
3.554761661512829

> <JCHEM_POLAR_SURFACE_AREA>
83.43

> <JCHEM_REFRACTIVITY>
90.6627

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
unii-71TH42O2CQ

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000386

> <NAME>
Pantoprazole sodium

> <DRUG_DRUGBANK_ID>
DB00213

> <DRUG_NAME>
Pantoprazole

> <CAS_NUMBER>
164579-32-2

> <UNII>
6871619Q5X

$$$$