27339165
  -OEChem-10061700003D

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M  END
> <DATABASE_ID>
DBMET01494

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/IDCLTMRSSAXUNY-AREMUKBSSA-N/SDF?record_type=3d

> <SMILES>
CC1=C(OCC(F)(F)F)C=CN=C1C[S@@](=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)/t26-/m1/s1

> <INCHI_KEY>
IDCLTMRSSAXUNY-AREMUKBSSA-N

> <FORMULA>
C16H14F3N3O3S

> <MOLECULAR_WEIGHT>
385.36

> <EXACT_MASS>
385.070796986

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
35.604728441078414

> <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-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>
10.633926133242973

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.020602701095436

> <JCHEM_PKA_STRONGEST_BASIC>
4.163813016925799

> <JCHEM_POLAR_SURFACE_AREA>
88.10000000000001

> <JCHEM_REFRACTIVITY>
89.58890000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.60e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$