Mrv2304 12072322142D          

 30 32  0  0  1  0            999 V2000
   -1.5555    1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5555   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7305   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3180   -0.7549    0.0000 S   0  3  1  0  0  0  0  0  0  0  0  0
   -0.7305   -1.4693    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.5069   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -1.4223    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9919   -0.0874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909    0.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -0.3424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -1.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4909   -2.4049    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2054   -2.8174    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9199   -3.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6179   -2.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929   -3.5318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9680   -0.7549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.7549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055   -0.0404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    1.3884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    2.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2055    2.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6180    3.5318    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4910    3.2299    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9199    2.4049    0.0000 F   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
  5  4  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  9 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  2  0  0  0  0
  3 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
  2 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  CHG  2   5   1   6  -1
M  END
> <DATABASE_ID>
DBMET03755

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C[S@@+]([O-])C2=NC3=C(N2)C=CC=C3OS(O)(=O)=O)N=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O6S2/c1-9-11(20-6-5-12(9)27-8-16(17,18)19)7-29(23)15-21-10-3-2-4-13(14(10)22-15)28-30(24,25)26/h2-6H,7-8H2,1H3,(H,21,22)(H,24,25,26)/t29-/m1/s1

> <INCHI_KEY>
ZDTGUAQXJVEJHT-GDLZYMKVSA-N

> <FORMULA>
C16H14F3N3O6S2

> <MOLECULAR_WEIGHT>
465.42

> <EXACT_MASS>
465.02761202

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.5519852697975557

> <JCHEM_AVERAGE_POLARIZABILITY>
40.476832829941976

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl]-1H-1,3-benzodiazol-4-yl}oxidanesulfonic acid

> <JCHEM_LOGP>
-0.3760006941087596

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.207340415534846

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.7401984474425616

> <JCHEM_PKA_STRONGEST_BASIC>
4.162558244144333

> <JCHEM_POLAR_SURFACE_AREA>
131.47

> <JCHEM_REFRACTIVITY>
99.58070000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4-sulfonyloxy dexlansoprazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03755

> <NAME>
4-Sulfonyloxy dexlansoprazole

> <CAS_NUMBER>
1421610-14-1

> <UNII>
RL0K4IX9RF

$$$$