Mrv2304 12072322212D          

 29 31  0  0  0  0            999 V2000
   -0.9367    1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9367   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1117   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3007   -0.9759    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1257   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -1.6434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3952   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6106   -0.3085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -0.1509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097    0.6740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242    1.0865    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5387    1.4990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4117    1.8009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    0.3720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -0.5634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8242   -1.3884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1097   -1.8009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492   -0.9759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742   -0.9759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867   -0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1742    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    1.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4117    1.1674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8242    0.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2367   -0.2615    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5387    0.8654    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1097    0.0404    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  2  0  0  0  0
 11 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
  8 19  1  0  0  0  0
  3 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  2 23  1  0  0  0  0
 23 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
 26 28  1  0  0  0  0
 26 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03757

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CSC2=NC3=C(N2)C(OS(O)(=O)=O)=CC=C3)N=CC=C1OCC(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O5S2/c1-9-11(20-6-5-12(9)26-8-16(17,18)19)7-28-15-21-10-3-2-4-13(14(10)22-15)27-29(23,24)25/h2-6H,7-8H2,1H3,(H,21,22)(H,23,24,25)

> <INCHI_KEY>
KMFXPGJBUJZLEE-UHFFFAOYSA-N

> <FORMULA>
C16H14F3N3O5S2

> <MOLECULAR_WEIGHT>
449.42

> <EXACT_MASS>
449.0326974

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0020502723837197

> <JCHEM_AVERAGE_POLARIZABILITY>
40.03250459843531

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[2-({[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methyl}sulfanyl)-1H-1,3-benzodiazol-7-yl]oxidanesulfonic acid

> <JCHEM_LOGP>
0.7061940176215213

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.073591474936347

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.6768687690206

> <JCHEM_PKA_STRONGEST_BASIC>
6.085714660384046

> <JCHEM_POLAR_SURFACE_AREA>
114.4

> <JCHEM_REFRACTIVITY>
98.20900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03757

> <NAME>
4-Sulfonyloxy dexlansoprazole sulfide

> <CAS_NUMBER>
1421609-89-3

> <UNII>
XFR534C6MJ

$$$$