Mrv0541 06191310382D          

 26 28  0  0  0  0            999 V2000
    8.4131   -2.4488    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.8237   -5.7192    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2526   -4.8942    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9507   -6.0212    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -4.5922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -1.7342    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066   -1.7848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1066   -3.1127    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -2.4488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0631   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5881   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3260   -2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -3.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6506   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -1.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3006   -3.1632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6114   -3.2738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8881   -2.4488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -2.0363    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8969   -2.8613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1257   -4.5922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5382   -5.3067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1824   -3.2738    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
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 18  2  0  0  0  0
 15 20  2  0  0  0  0
 16 19  1  0  0  0  0
 18 22  1  0  0  0  0
 19 21  2  0  0  0  0
 20 23  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014008

> <DATABASE_NAME>
hmdb

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

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

> <INCHI_KEY>
IDCLTMRSSAXUNY-UHFFFAOYSA-N

> <FORMULA>
C16H14F3N3O3S

> <MOLECULAR_WEIGHT>
385.361

> <EXACT_MASS>
385.070796634

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.694600718527745

> <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]methanesulfinyl}-1H-1,3-benzodiazol-5-ol

> <ALOGPS_LOGP>
2.68

> <JCHEM_LOGP>
2.729289915

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.63392613324298

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.020602701095436

> <JCHEM_PKA_STRONGEST_BASIC>
4.163813016925799

> <JCHEM_POLAR_SURFACE_AREA>
88.10000000000001

> <JCHEM_REFRACTIVITY>
89.5889

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-methyl-4-(2,2,2-trifluoroethoxy)pyridin-2-yl]methanesulfinyl}-1H-1,3-benzodiazol-5-ol

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0014008

> <GENERIC_NAME>
Hydroxylansoprazole

$$$$