52939580
  -OEChem-05201911153D

 24 24  0     0  0  0  0  0  0999 V2000
   -0.2053   -1.9044    0.0726 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4230    0.8497   -0.4009 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.1978   -1.7068    0.4033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0145   -2.8229    0.8583 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8430    2.2166   -0.6723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7212   -0.2055   -1.3581 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4190    0.3720    1.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9932    0.3990    1.1567 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0082   -0.3486    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    0.8394   -0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3861   -0.3165    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9824    2.0594   -0.1175 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2719   -2.4267   -1.6250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0621    0.9037    0.3013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604    2.0916    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9590   -1.2267    0.4438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4665    3.0026   -0.2709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461   -3.3215   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3089   -2.6701   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851   -1.6483   -2.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1353    0.9288    0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8871    3.0414    0.1052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7202    1.0100    1.9378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7034    0.0022    1.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 12  2  0  0  0  0
 11 14  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15326

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CS(=O)(=O)C1=CC=CC=C1S(=O)(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C7H9NO5S2/c1-14(10,11)6-4-2-3-5-7(6)15(12,13)8-9/h2-5,8-9H,1H3

> <INCHI_KEY>
RZRWBKKAFHXNEQ-UHFFFAOYSA-N

> <FORMULA>
C7H9NO5S2

> <MOLECULAR_WEIGHT>
251.27

> <EXACT_MASS>
250.992214742

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
21.715016486329176

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxy-2-methanesulfonylbenzene-1-sulfonamide

> <ALOGPS_LOGP>
-0.49

> <JCHEM_LOGP>
-0.5835965993333332

> <ALOGPS_LOGS>
-2.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.04632616729639

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.379398720019346

> <JCHEM_PKA_STRONGEST_BASIC>
-5.277419402015501

> <JCHEM_POLAR_SURFACE_AREA>
100.54

> <JCHEM_REFRACTIVITY>
53.9841

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

$$$$