TF2
  Mrv0541 02241214122D          

 29 30  0  0  0  0            999 V2000
   -0.4175    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    0.5719    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0050   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675    0.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -0.2531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    1.3969    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8200   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    0.5719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2325    2.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0675   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0575    0.5719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800   -1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175   -0.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4700   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3050   -1.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.1426    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0575   -0.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.1426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950   -0.9676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2950    0.6824    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9450   -0.1426    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200   -0.9676    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    0.6824    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 23  2  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  6  0  0  0
 22 26  1  6  0  0  0
 24 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08609

> <DATABASE_NAME>
drugbank

> <SMILES>
CCN(C1=CC=CC=C1)S(=O)(=O)C1=CC(C)=C(NC(=O)[C@@](C)(O)C(F)(F)F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H21F3N2O4S/c1-4-24(14-8-6-5-7-9-14)29(27,28)15-10-11-16(13(2)12-15)23-17(25)18(3,26)19(20,21)22/h5-12,26H,4H2,1-3H3,(H,23,25)/t18-/m1/s1

> <INCHI_KEY>
InChIKey=SHEIQJGQDUYUBE-GOSISDBHSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3744169912687

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
430.117412475

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C19H21F3N2O4S

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

> <ALOGPS_LOGP>
3.17

> <JCHEM_LOGP>
3.5750972416666675

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MASS>
430.441

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.006979437034403

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.453478272702405

> <JCHEM_PKA_STRONGEST_BASIC>
-5.224156780727246

> <JCHEM_POLAR_SURFACE_AREA>
86.71000000000001

> <JCHEM_REFRACTIVITY>
104.05060000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-N-{4-[ethyl(phenyl)sulfamoyl]-2-methylphenyl}-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08609

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(N-{4-[(ETHYLANILINO)SULFONYL]-2-METHYLPHENYL}-3,3,3-TRIFLUORO-2-HYDROXY-2-METHYLPROPANAMIDE

$$$$