444
  Mrv0541 02241213112D          

 31 32  0  0  0  0            999 V2000
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   -0.4510    1.4275    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0385    2.1420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    1.8400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8799    3.0775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655    2.6650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    1.0150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779    1.4275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6924    1.0150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2799    0.3006    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1049    1.7295    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4069    0.6025    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635    0.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -0.2225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9779   -1.0475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2635   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2635   -2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9135   -2.2850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0885   -3.1100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5615   -2.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3865   -2.2850    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -1.4600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615   -3.1100    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
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 22 27  1  0  0  0  0
 22 28  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07080

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(C1=CC=C(C=C1)N(CC(F)(F)F)S(=O)(=O)C1=CC=CC=C1)(C(F)(F)F)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H12F9NO3S/c18-14(19,20)10-27(31(29,30)13-4-2-1-3-5-13)12-8-6-11(7-9-12)15(28,16(21,22)23)17(24,25)26/h1-9,28H,10H2

> <INCHI_KEY>
InChIKey=SGIWFELWJPNFDH-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13691264324168

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
481.03941779

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C17H12F9NO3S

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.766061893

> <ALOGPS_LOGS>
-4.74

> <JCHEM_MASS>
481.333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.64379302260819

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.445257812546665

> <JCHEM_PKA_STRONGEST_BASIC>
-6.103244232671826

> <JCHEM_POLAR_SURFACE_AREA>
57.61

> <JCHEM_REFRACTIVITY>
90.51290000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-N-(2,2,2-trifluoroethyl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07080

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(2,2,2-TRIFLUOROETHYL)-N-{4-[2,2,2-TRIFLUORO-1-HYDROXY-1-(TRIFLUOROMETHYL)ETHYL]PHENYL}BENZENESULFONAMIDE

$$$$