121997
  -OEChem-01192315213D

 14 14  0     1  0  0  0  0  0999 V2000
   -1.4335    1.1333   -1.1145 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8676   -1.6178    0.1912 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5937   -0.6198   -0.3784 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1666    1.0796    0.2146 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3824   -1.1223    0.0393 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2415    0.6970    0.1615 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1033    1.4811    0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9619   -0.7867    0.1652 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651   -0.2444   -0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1671    0.8871    0.7143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2196    2.5536    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0451    1.3019    1.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9143    1.7645    0.1606 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5933   -2.1119   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00655

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1CNC(=O)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H5FN2O2/c5-2-1-6-4(9)7-3(2)8/h2H,1H2,(H2,6,7,8,9)

> <INCHI_KEY>
RAIRJKWTBBDDAR-UHFFFAOYSA-N

> <FORMULA>
C4H5FN2O2

> <MOLECULAR_WEIGHT>
132.0931

> <EXACT_MASS>
132.033505619

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00021757858174137782

> <JCHEM_AVERAGE_POLARIZABILITY>
10.219799291567714

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-fluoro-1,3-diazinane-2,4-dione

> <ALOGPS_LOGP>
-1.21

> <JCHEM_LOGP>
-1.037274418

> <ALOGPS_LOGS>
-0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.045169988981154

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.662291041128908

> <JCHEM_PKA_STRONGEST_BASIC>
-8.424581323370838

> <JCHEM_POLAR_SURFACE_AREA>
58.2

> <JCHEM_REFRACTIVITY>
25.3916

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$