Mrv1652306091700232D          

 25 27  0  0  0  0            999 V2000
   -0.5795   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170   -0.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8170    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9920    1.3736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5795    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2454    0.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.3736    0.0000 S   0  0  1  0  0  0  0  0  0  0  0  0
    0.2454    2.0881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4829    1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    2.0411    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    2.1986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1814    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7525    0.9611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9679    0.7062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2295   -0.7697    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0545   -0.7697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4670   -1.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795   -2.1986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1814   -1.0717    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7525   -1.8967    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  9  8  1  1  0  0  0
  9 10  2  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  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 18 19  1  0  0  0  0
 11 19  2  0  0  0  0
  3 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05351

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=O)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O2S/c1-10-13(20-7-6-14(10)24-9-16(17,18)19)8-25(23)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)/t25-/m1/s1

> <INCHI_KEY>
MJIHNNLFOKEZEW-RUZDIDTESA-N

> <FORMULA>
C16H14F3N3O2S

> <MOLECULAR_WEIGHT>
369.36

> <EXACT_MASS>
369.075882366

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
34.49982353565959

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <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-benzodiazole

> <ALOGPS_LOGP>
2.84

> <JCHEM_LOGP>
3.0328552366666672

> <ALOGPS_LOGS>
-3.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.304225315170914

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.346710249119909

> <JCHEM_PKA_STRONGEST_BASIC>
4.162938764258435

> <JCHEM_POLAR_SURFACE_AREA>
67.87

> <JCHEM_REFRACTIVITY>
87.60800000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.50e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dexlansoprazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05351

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dexlansoprazole

> <SYNONYMS>
(+)-2-((R)-((3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)PYRIDIN-2-YL)METHYL)SULFINYL)-1H-BENZIMIDAZOLE; (R)-LANSOPRAZOLE; 1H-BENZIMIDAZOLE, 2-((R)-((3-METHYL-4-(2,2,2-TRIFLUOROETHOXY)-2-PYRIDINYL)METHYL)SULFINYL)-; 2-((R)-((3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl)methyl)sulfinyl)-1H-benzimidazole; Dexlansoprazole; LANSOPRAZOLE R-FORM; LANSOPRAZOLE, (R)-

> <PRODUCTS>
Dexilant; Dexilant SoluTab; Dexlansoprazole; Dexlansoprazole delayed release; Kapidex

> <SALTS>
Dexlansoprazole sesquihydrate

$$$$