Mrv0541 06191310392D          

 26 28  0  0  0  0            999 V2000
    8.0559   -2.4488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.4664   -5.7192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8953   -4.8942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5935   -6.0212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434   -4.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -1.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -1.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7493   -3.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059   -2.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4684   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2934   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7059   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2309   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9688   -2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2934   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9434   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2541   -3.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5309   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5397   -2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7685   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1810   -5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6434   -3.1633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 16  1  0  0  0  0
  5 24  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
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 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
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 19 21  2  0  0  0  0
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  1 26  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM022035

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1CS(=O)(=O)C1=NC2=CC=CC=C2N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14F3N3O3S/c1-10-13(20-7-6-14(10)25-9-16(17,18)19)8-26(23,24)15-21-11-4-2-3-5-12(11)22-15/h2-7H,8-9H2,1H3,(H,21,22)

> <INCHI_KEY>
TVMJMCGRSSSSDJ-UHFFFAOYSA-N

> <FORMULA>
C16H14F3N3O3S

> <MOLECULAR_WEIGHT>
385.361

> <EXACT_MASS>
385.070796634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
33.87243667933736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
3.139749140666667

> <ALOGPS_LOGS>
-3.58

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.60359305780716

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.318890042542216

> <JCHEM_PKA_STRONGEST_BASIC>
3.86544524126294

> <JCHEM_POLAR_SURFACE_AREA>
84.94

> <JCHEM_REFRACTIVITY>
87.08439999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfonyl}-1H-1,3-benzodiazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
Lansoprazole sulfone

$$$$