76685198
  -OEChem-05201910393D

 18 18  0     0  0  0  0  0  0999 V2000
    1.4745    0.2165   -0.3756 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0724   -0.7139   -0.2405 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0668    1.5282   -0.2153 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6181   -0.5184   -1.6159 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3307   -0.9572    0.8245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9187   -0.7695    0.9551 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2672    0.3681   -0.0743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -0.3084    0.0576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0016    1.4600    0.3266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3442    1.0207    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3886   -1.3261   -0.0546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6221    2.4505    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2090    1.6026    0.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437   -1.7113   -1.0775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1866   -2.1648    0.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.9116    0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4519   -1.6832    1.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5720   -1.4183    1.6456 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  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14983

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=C(O1)S(=O)(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C5H7NO4S/c1-4-2-3-5(10-4)11(8,9)6-7/h2-3,6-7H,1H3

> <INCHI_KEY>
LIXKIXWSKOENAB-UHFFFAOYSA-N

> <FORMULA>
C5H7NO4S

> <MOLECULAR_WEIGHT>
177.17

> <EXACT_MASS>
177.009578883

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
15.68646150676771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-hydroxy-5-methylfuran-2-sulfonamide

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.005192710333333531

> <ALOGPS_LOGS>
-1.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.957055842801383

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.933222338314282

> <JCHEM_PKA_STRONGEST_BASIC>
-3.117348984389268

> <JCHEM_POLAR_SURFACE_AREA>
79.54

> <JCHEM_REFRACTIVITY>
36.8969

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.12e+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

$$$$