36573
  -OEChem-07262214203D

 15 15  0     0  0  0  0  0  0999 V2000
    1.4559    0.0667    0.0249 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5243   -1.2485   -0.2067 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3902    0.1430   -1.0831 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9490    0.0234    1.3896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7728    2.2526   -0.0108 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3800    1.3787   -0.1048 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8448   -1.2157   -0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5823   -0.0980    0.0544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0343    1.2755   -0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4651   -2.5779   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    2.3209   -0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6608   -0.1619    0.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -3.1183   -0.9305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5530   -2.5367    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0591   -3.1531    0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  2  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16868

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(=O)NS(=O)(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C4H5NO4S/c1-3-2-4(6)5-10(7,8)9-3/h2H,1H3,(H,5,6)

> <INCHI_KEY>
YGCFIWIQZPHFLU-UHFFFAOYSA-N

> <FORMULA>
C4H5NO4S

> <MOLECULAR_WEIGHT>
163.15

> <EXACT_MASS>
162.993928819

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999896046714574

> <JCHEM_AVERAGE_POLARIZABILITY>
13.329407664847189

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-methyl-3,4-dihydro-1,2lambda6,3-oxathiazine-2,2,4-trione

> <ALOGPS_LOGP>
-0.10

> <JCHEM_LOGP>
-0.5515277416666667

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0168857942271066

> <JCHEM_PKA_STRONGEST_BASIC>
-6.039300862005455

> <JCHEM_POLAR_SURFACE_AREA>
72.47

> <JCHEM_REFRACTIVITY>
33.5376

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyquin

> <JCHEM_VEBER_RULE>
0

$$$$