6102762
  -OEChem-03271816043D

 50 51  0     1  0  0  0  0  0999 V2000
    2.9403    1.7619    0.6284 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1819   -1.9223   -0.9244 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1429   -0.3643   -2.1017 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3563   -1.7443   -0.9293 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9610    3.1889    0.3228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5206    1.3182    1.8918 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2173    0.8396    0.0975 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8599    1.9542    0.0919 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    0.9042   -0.6820 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7060   -0.0507    0.4454 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2793    1.2251    0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3560    0.3705    0.5001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4386   -0.3278    1.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0591    1.0137   -2.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.1023    1.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1393   -0.0833    0.2534 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2629   -0.3871   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3446    1.9177   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9818    1.4878   -0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8361    0.7358    0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8310   -1.5333    2.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882    0.7437   -3.1001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2034   -1.0386   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3356   -0.8189    1.5792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4398   -1.4993   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6147   -0.4782   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -2.7419    0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1607   -1.7209    0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3461   -2.8527    0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2117    0.3285   -2.1216 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6875    2.0344   -2.1619 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6104   -0.4407    1.9126 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    2.7880   -0.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6701    2.0306   -0.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8684   -1.0090    0.7395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6552   -1.2977    2.7416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0033   -1.9028    2.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304   -2.3480    1.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963   -0.1368    2.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6401   -1.6544    1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3559   -1.2112    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9654    1.3889   -2.9825 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296   -0.2962   -3.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6559    0.9381   -4.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828   -1.4404   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2538    0.3996   -0.0906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2483    1.4026    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3521   -3.6238    0.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2201   -1.8073    0.4805 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7714   -3.8203    0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  7 16  1  0  0  0  0
  7 47  1  0  0  0  0
  8 20  2  0  0  0  0
  9 14  1  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 18  1  0  0  0  0
 12 13  2  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 20  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
 17 25  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  2  0  0  0  0
 26 46  1  0  0  0  0
 27 29  2  0  0  0  0
 27 48  1  0  0  0  0
 28 29  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08609

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]N(C(=O)C(C)(O)C(F)(F)F)C1=C(C)C=C(C=C1)S(=O)(=O)N(CC)C1=CC=CC=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>
SHEIQJGQDUYUBE-GOSISDBHSA-N

> <FORMULA>
C19H21F3N2O4S

> <MOLECULAR_WEIGHT>
430.441

> <EXACT_MASS>
430.117412475

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
40.25577403694092

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
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_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.00697943703441

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.453478272702405

> <JCHEM_PKA_STRONGEST_BASIC>
-5.224156780727246

> <JCHEM_POLAR_SURFACE_AREA>
86.71

> <JCHEM_REFRACTIVITY>
104.05060000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.34e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$