447912
  -OEChem-02082014533D

 43 44  0     1  0  0  0  0  0999 V2000
    3.1168   -0.4506    1.1166 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5195   -1.5274    1.6392 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5187   -1.7877   -0.5271 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3058   -1.0682    0.4809 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6529    0.5136   -2.0543 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7930    2.4268   -1.0233 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4394    1.0117   -0.9050 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.2427    3.2006   -1.6109 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8405    3.6023    0.0091 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252    2.3953    0.3785 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217    1.1687    1.4466 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6256   -0.6208    2.4720 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5409   -0.2798    0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2466    0.8358    0.3269 N   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4497    0.4579    0.3207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617    0.5565    0.3216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8220    0.7406    0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8886    1.4186   -0.8928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3141    1.3146    1.2972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2172   -0.1093   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0777    1.4065    1.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1746   -0.0173   -0.6502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9540   -0.9942    0.4747 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0931    1.1104   -0.9233 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6178   -1.8845    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6536    2.6634   -0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3554   -2.2660   -0.9029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5021   -2.5882    0.6130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -3.3940   -1.6232 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1091   -3.7161   -0.1073 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8392   -4.1191   -1.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1342    1.6808   -1.6433 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532    0.6923   -1.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    1.8497    2.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889   -0.6966   -1.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5736    2.0003    2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7300   -0.5177   -1.4386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9886    1.0725    1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2303   -1.7141   -1.2308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9201   -2.2917    1.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5302   -3.7072   -2.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -4.2800    0.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5328   -4.9970   -1.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  1 13  2  0  0  0  0
  1 14  1  0  0  0  0
  1 25  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
  5 24  1  0  0  0  0
  6 24  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  9 26  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 26  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 25 27  2  0  0  0  0
 25 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 39  1  0  0  0  0
 28 30  2  0  0  0  0
 28 40  1  0  0  0  0
 29 31  2  0  0  0  0
 29 41  1  0  0  0  0
 30 31  1  0  0  0  0
 30 42  1  0  0  0  0
 31 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07080

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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>
SGIWFELWJPNFDH-UHFFFAOYSA-N

> <FORMULA>
C17H12F9NO3S

> <MOLECULAR_WEIGHT>
481.333

> <EXACT_MASS>
481.03941779

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.26400719211057466

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13691264324163

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
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>
11-[(1S,3aS,3bR,4R,9bS,11aS)-1,7-dihydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-4-yl]-N-butyl-N-methylundecanamide

> <JCHEM_VEBER_RULE>
0

$$$$